Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_n-hexane.com Output=Isavuconazole_GALJUC_2113413_APF_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-35274.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= 35276. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 5-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=n-hexane) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=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=1,70=2101,71=1,72=142,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(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=1,70=2105,71=1,72=142,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-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=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2855 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2196 1155. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19790475 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02520 -24.77724 -24.76114 -19.19691 -14.46068 Alpha occ. eigenvalues -- -14.40130 -14.39039 -14.37505 -14.35860 -10.31239 Alpha occ. eigenvalues -- -10.30729 -10.30665 -10.30402 -10.27808 -10.27401 Alpha occ. eigenvalues -- -10.26832 -10.26785 -10.26530 -10.25882 -10.25676 Alpha occ. eigenvalues -- -10.25307 -10.25130 -10.24914 -10.24729 -10.24599 Alpha occ. eigenvalues -- -10.24200 -10.24049 -10.23800 -10.23735 -10.23205 Alpha occ. eigenvalues -- -10.21443 -8.04174 -5.98820 -5.98452 -5.98180 Alpha occ. eigenvalues -- -1.26116 -1.25036 -1.10326 -1.06461 -1.01509 Alpha occ. eigenvalues -- -0.93073 -0.92530 -0.90401 -0.90241 -0.86410 Alpha occ. eigenvalues -- -0.85033 -0.84237 -0.82385 -0.80050 -0.79009 Alpha occ. eigenvalues -- -0.77868 -0.76093 -0.75545 -0.69482 -0.68289 Alpha occ. eigenvalues -- -0.66776 -0.65308 -0.64860 -0.63829 -0.62481 Alpha occ. eigenvalues -- -0.61466 -0.60813 -0.58201 -0.57965 -0.56305 Alpha occ. eigenvalues -- -0.55423 -0.55324 -0.54157 -0.53194 -0.51731 Alpha occ. eigenvalues -- -0.50747 -0.49843 -0.49583 -0.48820 -0.47978 Alpha occ. eigenvalues -- -0.47744 -0.47619 -0.46469 -0.45945 -0.45706 Alpha occ. eigenvalues -- -0.45279 -0.45075 -0.44514 -0.44133 -0.43937 Alpha occ. eigenvalues -- -0.42652 -0.42484 -0.41856 -0.41242 -0.39923 Alpha occ. eigenvalues -- -0.39752 -0.39502 -0.39213 -0.38428 -0.37963 Alpha occ. eigenvalues -- -0.37292 -0.37186 -0.36522 -0.36026 -0.35546 Alpha occ. eigenvalues -- -0.34411 -0.33746 -0.32050 -0.31391 -0.30253 Alpha occ. eigenvalues -- -0.29848 -0.29646 -0.28692 -0.28521 -0.27892 Alpha occ. eigenvalues -- -0.26686 -0.25621 -0.24824 Alpha virt. eigenvalues -- -0.07107 -0.04225 -0.02684 -0.02221 -0.00638 Alpha virt. eigenvalues -- 0.00159 0.01263 0.02802 0.03505 0.06023 Alpha virt. eigenvalues -- 0.07393 0.08235 0.09639 0.09971 0.10331 Alpha virt. eigenvalues -- 0.11415 0.12172 0.12920 0.13317 0.13790 Alpha virt. eigenvalues -- 0.14721 0.14779 0.15356 0.15736 0.16494 Alpha virt. eigenvalues -- 0.16757 0.16966 0.17408 0.17684 0.17835 Alpha virt. eigenvalues -- 0.18207 0.19091 0.19294 0.20194 0.21006 Alpha virt. eigenvalues -- 0.21965 0.22498 0.22820 0.23395 0.24343 Alpha virt. eigenvalues -- 0.25130 0.25516 0.26111 0.26585 0.27629 Alpha virt. eigenvalues -- 0.28342 0.29561 0.29908 0.31052 0.31903 Alpha virt. eigenvalues -- 0.32275 0.33108 0.33649 0.34501 0.36078 Alpha virt. eigenvalues -- 0.36504 0.38205 0.38576 0.39766 0.40416 Alpha virt. eigenvalues -- 0.43036 0.43537 0.44007 0.47034 0.47450 Alpha virt. eigenvalues -- 0.48502 0.49176 0.49889 0.50414 0.51162 Alpha virt. eigenvalues -- 0.51650 0.52584 0.52988 0.53351 0.53626 Alpha virt. eigenvalues -- 0.53864 0.54666 0.54922 0.55516 0.56046 Alpha virt. eigenvalues -- 0.56426 0.57078 0.57527 0.57840 0.58248 Alpha virt. eigenvalues -- 0.58335 0.58898 0.59077 0.59619 0.59796 Alpha virt. eigenvalues -- 0.60248 0.60844 0.60947 0.61818 0.62327 Alpha virt. eigenvalues -- 0.63581 0.63623 0.65109 0.65232 0.65649 Alpha virt. eigenvalues -- 0.66064 0.66797 0.66874 0.68061 0.68407 Alpha virt. eigenvalues -- 0.69750 0.70539 0.70852 0.71704 0.72662 Alpha virt. eigenvalues -- 0.72919 0.73598 0.74226 0.74847 0.76493 Alpha virt. eigenvalues -- 0.76609 0.77378 0.78086 0.78367 0.78678 Alpha virt. eigenvalues -- 0.79236 0.79527 0.80101 0.80737 0.81629 Alpha virt. eigenvalues -- 0.81737 0.82042 0.82456 0.83132 0.83656 Alpha virt. eigenvalues -- 0.84007 0.84753 0.84842 0.85148 0.85987 Alpha virt. eigenvalues -- 0.86734 0.87303 0.87868 0.88122 0.88372 Alpha virt. eigenvalues -- 0.88863 0.89198 0.89875 0.90713 0.91650 Alpha virt. eigenvalues -- 0.92253 0.92279 0.93542 0.93990 0.94357 Alpha virt. eigenvalues -- 0.95251 0.96024 0.96267 0.97590 0.98252 Alpha virt. eigenvalues -- 0.99706 1.00291 1.01364 1.01714 1.01937 Alpha virt. eigenvalues -- 1.03180 1.04761 1.06859 1.08246 1.09548 Alpha virt. eigenvalues -- 1.10351 1.10799 1.11315 1.11832 1.12885 Alpha virt. eigenvalues -- 1.13505 1.14709 1.16298 1.17144 1.17629 Alpha virt. eigenvalues -- 1.18498 1.19687 1.20196 1.20613 1.21769 Alpha virt. eigenvalues -- 1.22541 1.23348 1.24524 1.26403 1.26977 Alpha virt. eigenvalues -- 1.27876 1.28713 1.29336 1.30594 1.30852 Alpha virt. eigenvalues -- 1.32681 1.33460 1.34407 1.35204 1.35610 Alpha virt. eigenvalues -- 1.36157 1.36544 1.37154 1.37346 1.37484 Alpha virt. eigenvalues -- 1.38132 1.39136 1.40043 1.40743 1.42385 Alpha virt. eigenvalues -- 1.43114 1.43216 1.43976 1.45463 1.46689 Alpha virt. eigenvalues -- 1.46985 1.48337 1.49126 1.50108 1.50427 Alpha virt. eigenvalues -- 1.51009 1.52103 1.52424 1.53711 1.54401 Alpha virt. eigenvalues -- 1.55293 1.56602 1.59348 1.60213 1.62423 Alpha virt. eigenvalues -- 1.63144 1.65737 1.66838 1.67979 1.69053 Alpha virt. eigenvalues -- 1.69979 1.73397 1.74708 1.74993 1.75654 Alpha virt. eigenvalues -- 1.76733 1.77068 1.77721 1.78785 1.79564 Alpha virt. eigenvalues -- 1.79835 1.80194 1.81576 1.81790 1.82773 Alpha virt. eigenvalues -- 1.82859 1.83987 1.84895 1.85810 1.86421 Alpha virt. eigenvalues -- 1.86833 1.88305 1.88599 1.89453 1.90413 Alpha virt. eigenvalues -- 1.91320 1.91767 1.92678 1.93277 1.93358 Alpha virt. eigenvalues -- 1.93883 1.94058 1.94974 1.95281 1.96044 Alpha virt. eigenvalues -- 1.96347 1.96812 1.97263 1.97885 1.98495 Alpha virt. eigenvalues -- 2.00197 2.00960 2.02187 2.03075 2.04538 Alpha virt. eigenvalues -- 2.04848 2.06087 2.06422 2.06952 2.07787 Alpha virt. eigenvalues -- 2.09128 2.09777 2.10155 2.10919 2.11208 Alpha virt. eigenvalues -- 2.11762 2.13220 2.14374 2.15058 2.16044 Alpha virt. eigenvalues -- 2.16550 2.18107 2.20405 2.22096 2.22464 Alpha virt. eigenvalues -- 2.22892 2.23782 2.24952 2.26189 2.26543 Alpha virt. eigenvalues -- 2.27214 2.28220 2.28551 2.29222 2.30213 Alpha virt. eigenvalues -- 2.30492 2.31859 2.32017 2.32518 2.33176 Alpha virt. eigenvalues -- 2.34759 2.34947 2.35950 2.36221 2.36916 Alpha virt. eigenvalues -- 2.38937 2.39309 2.39925 2.40248 2.40930 Alpha virt. eigenvalues -- 2.41239 2.42932 2.44065 2.44404 2.45436 Alpha virt. eigenvalues -- 2.47302 2.48314 2.48852 2.49605 2.49870 Alpha virt. eigenvalues -- 2.50602 2.51559 2.52021 2.53054 2.53760 Alpha virt. eigenvalues -- 2.55666 2.56360 2.57298 2.57664 2.58342 Alpha virt. eigenvalues -- 2.58971 2.59717 2.61856 2.62608 2.63248 Alpha virt. eigenvalues -- 2.63813 2.64242 2.65135 2.65373 2.65523 Alpha virt. eigenvalues -- 2.66350 2.68779 2.68845 2.69904 2.70330 Alpha virt. eigenvalues -- 2.71714 2.73005 2.74490 2.75590 2.75672 Alpha virt. eigenvalues -- 2.77521 2.78029 2.79957 2.81506 2.82644 Alpha virt. eigenvalues -- 2.83412 2.83742 2.84727 2.86459 2.87990 Alpha virt. eigenvalues -- 2.89450 2.91049 2.91441 2.93097 2.94686 Alpha virt. eigenvalues -- 2.96446 2.97104 3.02197 3.03774 3.05174 Alpha virt. eigenvalues -- 3.06015 3.07022 3.08550 3.09138 3.12998 Alpha virt. eigenvalues -- 3.14336 3.17471 3.18413 3.19415 3.21596 Alpha virt. eigenvalues -- 3.23198 3.25215 3.26986 3.29441 3.33511 Alpha virt. eigenvalues -- 3.36096 3.36686 3.38540 3.39684 3.45653 Alpha virt. eigenvalues -- 3.47161 3.48333 3.49267 3.50010 3.51543 Alpha virt. eigenvalues -- 3.52576 3.57702 3.59085 3.78403 3.79435 Alpha virt. eigenvalues -- 3.83867 3.95817 4.04654 4.06594 4.06811 Alpha virt. eigenvalues -- 4.10047 4.11651 4.13395 4.15383 4.15798 Alpha virt. eigenvalues -- 4.19282 4.23068 4.25231 4.27580 4.31551 Alpha virt. eigenvalues -- 4.34600 4.38558 4.40819 4.42935 4.44528 Alpha virt. eigenvalues -- 4.46016 4.48168 4.53442 4.64208 4.64918 Alpha virt. eigenvalues -- 4.68685 4.76136 4.87095 4.91455 5.32190 Alpha virt. eigenvalues -- 5.76021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.303735 -0.000067 0.000000 -0.000420 -0.000012 -0.000004 2 F -0.000067 9.102130 0.000000 0.000018 -0.000021 -0.000001 3 F 0.000000 0.000000 9.082572 0.000000 -0.000000 -0.000000 4 O -0.000420 0.000018 0.000000 8.222252 -0.002664 0.002858 5 N -0.000012 -0.000021 -0.000000 -0.002664 6.741888 0.284404 6 N -0.000004 -0.000001 -0.000000 0.002858 0.284404 6.792644 7 N -0.000000 -0.000000 0.000000 -0.000058 -0.076391 -0.065336 8 N -0.081261 -0.000000 0.000000 -0.014929 -0.000028 -0.000032 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000320 -0.116056 0.464793 11 C 0.000000 0.000004 -0.000001 0.000782 0.368230 -0.106896 12 C 0.001387 -0.006724 0.000000 -0.059849 0.245826 -0.055530 13 C 0.001355 0.001829 -0.000032 0.234208 -0.053295 -0.002483 14 C -0.059146 -0.007397 0.000000 -0.047905 0.004027 -0.000012 15 C 0.000673 -0.000108 -0.000000 -0.005972 -0.000092 0.000000 16 C 0.306352 0.000267 -0.000000 -0.010723 0.000056 -0.000053 17 C 0.312475 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084959 0.000000 0.000000 0.000505 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003237 0.000000 0.000000 0.000082 -0.000000 -0.000005 21 C 0.000252 -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 0.000057 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000222 -0.060928 0.003598 -0.051157 -0.003520 0.000041 27 C 0.000003 0.002893 -0.038157 -0.008680 0.000912 0.000019 28 C 0.000000 -0.000061 0.289029 0.000751 -0.000012 0.000001 29 C 0.000000 0.002957 -0.043382 -0.000008 0.000011 0.000000 30 C -0.000001 -0.042845 0.003355 -0.000060 -0.000006 0.000000 31 C -0.000025 0.278990 0.000114 0.003027 -0.000972 -0.000011 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005550 -0.049712 33 H -0.000000 -0.000084 -0.000000 0.000027 -0.044948 0.003039 34 H 0.000977 0.000002 0.000000 0.285662 -0.000741 0.003062 35 H -0.001851 0.016141 -0.000000 0.003504 -0.000000 -0.000002 36 H -0.029343 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000060 -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 0.000043 -0.000000 0.000000 0.000119 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000790 0.015249 -0.000036 0.000006 42 H -0.000000 -0.000019 -0.000918 0.000000 0.000000 -0.000000 43 H 0.000000 0.000058 -0.000018 0.000000 0.000000 0.000000 44 H 0.000130 0.014599 -0.000000 0.003337 -0.033048 0.002959 45 H -0.000925 0.000124 -0.000000 -0.002099 -0.033654 0.005811 46 H 0.000116 -0.000005 0.000000 0.012033 -0.000002 -0.000000 47 H 0.002682 -0.000002 0.000000 0.000164 0.000001 -0.000000 48 H -0.000248 0.000051 -0.000000 0.000044 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081261 -0.000000 -0.000000 0.000000 0.001387 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006724 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000058 -0.014929 0.000000 0.000320 0.000782 -0.059849 5 N -0.076391 -0.000028 -0.000000 -0.116056 0.368230 0.245826 6 N -0.065336 -0.000032 -0.000000 0.464793 -0.106896 -0.055530 7 N 6.742422 0.000000 0.000000 0.451876 0.510142 0.005914 8 N 0.000000 6.960389 -0.000000 0.000001 -0.000003 -0.005386 9 N 0.000000 -0.000000 6.723214 -0.000000 -0.000000 0.000000 10 C 0.451876 0.000001 -0.000000 4.715889 -0.126257 0.009240 11 C 0.510142 -0.000003 -0.000000 -0.126257 4.718428 -0.038046 12 C 0.005914 -0.005386 0.000000 0.009240 -0.038046 5.088201 13 C -0.000007 -0.002821 0.000000 0.000240 -0.003872 0.331327 14 C -0.000000 -0.061260 0.000000 0.000005 0.000113 -0.070913 15 C 0.000000 -0.004970 -0.000000 -0.000000 -0.000000 0.005169 16 C -0.000000 0.402960 0.000000 0.000001 -0.000010 -0.008054 17 C 0.000000 -0.102726 -0.000000 0.000000 0.000000 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-0.000041 -0.000030 35 H 0.000002 0.000781 0.000196 0.004811 -0.003193 -0.003397 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 -0.000009 42 H -0.005038 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.524520 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.536203 -0.021069 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.021069 0.519628 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.534544 -0.026555 -0.024619 47 H -0.000000 -0.000001 -0.000003 -0.026555 0.555728 -0.026412 48 H -0.000001 -0.000006 -0.000003 -0.024619 -0.026412 0.543094 Mulliken charges: 1 1 S 0.325051 2 F -0.301784 3 F -0.295371 4 O -0.580275 5 N -0.285405 6 N -0.279561 7 N -0.495860 8 N -0.521154 9 N -0.505874 10 C 0.189756 11 C 0.273061 12 C -0.115151 13 C 0.244672 14 C -0.170960 15 C -0.375570 16 C 0.058967 17 C -0.396492 18 C 0.271917 19 C 0.272917 20 C 0.064568 21 C -0.151684 22 C -0.113297 23 C 0.049911 24 C -0.109239 25 C -0.138690 26 C -0.045634 27 C -0.181186 28 C 0.361643 29 C -0.184426 30 C -0.180449 31 C 0.325151 32 H 0.153615 33 H 0.171459 34 H 0.352228 35 H 0.161166 36 H 0.193216 37 H 0.146776 38 H 0.165816 39 H 0.167479 40 H 0.163966 41 H 0.183105 42 H 0.163124 43 H 0.163691 44 H 0.170062 45 H 0.179268 46 H 0.159350 47 H 0.144258 48 H 0.151867 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325051 2 F -0.301784 3 F -0.295371 4 O -0.228047 5 N -0.285405 6 N -0.279561 7 N -0.495860 8 N -0.521154 9 N -0.505874 10 C 0.343372 11 C 0.444520 12 C 0.234179 13 C 0.244672 14 C -0.009793 15 C 0.079905 16 C 0.058967 17 C -0.203276 18 C 0.271917 19 C 0.272917 20 C 0.064568 21 C -0.004907 22 C 0.052519 23 C 0.049911 24 C 0.058239 25 C 0.025277 26 C -0.045634 27 C 0.001919 28 C 0.361643 29 C -0.021302 30 C -0.016758 31 C 0.325151 Electronic spatial extent (au): = 99929.5398 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2444 Y= 0.5091 Z= -2.8855 Tot= 9.6976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.7936 YY= -194.0343 ZZ= -224.2954 XY= -75.9477 XZ= -71.4456 YZ= -8.0991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2475 YY= 11.0068 ZZ= -19.2543 XY= -75.9477 XZ= -71.4456 YZ= -8.0991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -272.1289 YYY= -5022.9125 ZZZ= -3754.9245 XYY= -808.4314 XXY= -1647.2270 XXZ= -1176.1427 XZZ= -823.5926 YZZ= -1541.9018 YYZ= -1204.3324 XYZ= -441.4952 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4013.6148 YYYY= -91884.1180 ZZZZ= -56699.6179 XXXY= -2012.5710 XXXZ= -2598.2720 YYYX= -9709.9249 YYYZ= -26905.2143 ZZZX= -10571.1680 ZZZY= -23495.6536 XXYY= -15829.8710 XXZZ= -10457.6572 YYZZ= -21582.8207 XXYZ= -8271.7822 YYXZ= -4034.3809 ZZXY= -4403.6405 N-N= 3.119521604711D+03 E-N=-1.043901289776D+04 KE= 1.781270679992D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000393012 -0.000243539 0.000232852 2 9 0.000515397 -0.000157098 -0.000234055 3 9 0.001221134 -0.000364813 -0.000659031 4 8 0.001400993 0.000133680 0.000363959 5 7 0.000503108 0.000890721 -0.000926429 6 7 0.000350027 0.000675756 -0.000585835 7 7 0.001137893 0.000031975 0.000573917 8 7 0.000861535 0.000090080 -0.000305612 9 7 0.000358435 -0.000189208 0.000305960 10 6 0.001327199 0.000043457 0.000900646 11 6 -0.002359573 -0.001209394 -0.000193406 12 6 -0.001249427 -0.000424391 -0.000105572 13 6 -0.000932904 0.000231606 -0.000409395 14 6 -0.000032145 0.000224089 0.000031892 15 6 0.000119445 0.000079249 -0.000062544 16 6 -0.000709882 0.000197871 0.000120309 17 6 -0.000068705 -0.000030356 0.000010911 18 6 -0.000241867 0.000151400 -0.000074414 19 6 -0.000580808 0.000332682 -0.000552523 20 6 -0.000104804 -0.000021859 -0.000088970 21 6 -0.000408909 0.000274217 0.000381642 22 6 -0.000029372 -0.000061753 0.000731851 23 6 -0.000198182 0.000112821 -0.000149819 24 6 0.000789144 -0.000305605 -0.000296571 25 6 0.000173972 -0.000013058 -0.000209201 26 6 -0.000081499 0.000118320 0.000205136 27 6 0.000260060 0.000066955 -0.000131910 28 6 -0.001483462 0.000409862 0.000886926 29 6 0.000244033 -0.000050498 -0.000198700 30 6 -0.000121893 0.000028433 0.000043964 31 6 -0.000348391 0.000119616 0.000158401 32 1 0.000158075 0.000007070 0.000102410 33 1 -0.000114044 -0.000058440 0.000177336 34 1 -0.000669870 -0.000739730 0.000275359 35 1 0.000168089 -0.000167608 0.000089484 36 1 -0.000174517 0.000080214 0.000037651 37 1 0.000104849 -0.000165047 0.000079535 38 1 -0.000239470 0.000104284 -0.000065064 39 1 -0.000072129 0.000026025 -0.000210040 40 1 0.000187819 -0.000138539 0.000038209 41 1 0.000002437 -0.000103329 -0.000217302 42 1 -0.000161810 0.000070851 -0.000029465 43 1 0.000098642 0.000000543 -0.000110601 44 1 0.000250044 -0.000096103 0.000230411 45 1 -0.000204298 0.000093438 -0.000171227 46 1 -0.000021321 -0.000185263 0.000019243 47 1 0.000084070 0.000155033 0.000014560 48 1 -0.000100132 -0.000024618 -0.000024875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359573 RMS 0.000468953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054032 RMS 0.000305541 Search for a local minimum. Step number 1 out of a maximum of 270 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=-1.52659194D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02593013 RMS(Int)= 0.00015183 Iteration 2 RMS(Cart)= 0.00026227 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00018 0.00000 -0.00060 -0.00060 3.28933 R2 3.24315 -0.00031 0.00000 -0.00096 -0.00096 3.24220 R3 2.56382 -0.00058 0.00000 -0.00108 -0.00108 2.56273 R4 2.53228 0.00143 0.00000 0.00250 0.00250 2.53478 R5 2.64509 0.00105 0.00000 0.00230 0.00230 2.64739 R6 1.84082 0.00062 0.00000 0.00119 0.00119 1.84201 R7 2.55084 0.00082 0.00000 0.00135 0.00135 2.55218 R8 2.54926 -0.00131 0.00000 -0.00247 -0.00248 2.54678 R9 2.72490 0.00106 0.00000 0.00269 0.00269 2.72760 R10 2.49683 0.00015 0.00000 0.00027 0.00028 2.49710 R11 2.56605 0.00012 0.00000 0.00038 0.00038 2.56643 R12 2.49086 0.00205 0.00000 0.00335 0.00335 2.49421 R13 2.46268 0.00029 0.00000 0.00045 0.00045 2.46313 R14 2.60429 0.00023 0.00000 0.00050 0.00050 2.60478 R15 2.19673 0.00051 0.00000 0.00040 0.00040 2.19714 R16 2.04355 0.00019 0.00000 0.00053 0.00053 2.04408 R17 2.04342 -0.00009 0.00000 -0.00026 -0.00026 2.04317 R18 2.93810 -0.00003 0.00000 -0.00013 -0.00013 2.93797 R19 2.06374 -0.00031 0.00000 -0.00089 -0.00089 2.06285 R20 2.06327 -0.00016 0.00000 -0.00045 -0.00045 2.06282 R21 2.96117 -0.00037 0.00000 -0.00140 -0.00140 2.95977 R22 2.88145 0.00032 0.00000 0.00108 0.00108 2.88253 R23 2.89930 0.00001 0.00000 0.00004 0.00004 2.89933 R24 2.84190 -0.00007 0.00000 -0.00023 -0.00023 2.84167 R25 2.06775 -0.00025 0.00000 -0.00072 -0.00072 2.06702 R26 2.06373 0.00009 0.00000 0.00025 0.00025 2.06398 R27 2.06620 -0.00015 0.00000 -0.00044 -0.00044 2.06576 R28 2.06504 0.00002 0.00000 0.00005 0.00005 2.06509 R29 2.59217 0.00010 0.00000 0.00020 0.00020 2.59237 R30 2.04152 0.00011 0.00000 0.00029 0.00029 2.04182 R31 2.77717 -0.00001 0.00000 -0.00004 -0.00004 2.77713 R32 2.70264 -0.00036 0.00000 -0.00088 -0.00088 2.70176 R33 2.64943 0.00050 0.00000 0.00110 0.00110 2.65053 R34 2.64825 0.00057 0.00000 0.00126 0.00126 2.64951 R35 2.61752 -0.00004 0.00000 -0.00009 -0.00009 2.61743 R36 2.05135 -0.00012 0.00000 -0.00035 -0.00035 2.05101 R37 2.64930 0.00045 0.00000 0.00099 0.00099 2.65029 R38 2.05005 -0.00003 0.00000 -0.00008 -0.00008 2.04998 R39 2.64748 0.00038 0.00000 0.00083 0.00083 2.64831 R40 2.61949 -0.00009 0.00000 -0.00018 -0.00018 2.61930 R41 2.05012 0.00001 0.00000 0.00002 0.00002 2.05013 R42 2.04894 -0.00001 0.00000 -0.00003 -0.00003 2.04891 R43 2.63717 0.00029 0.00000 0.00064 0.00065 2.63781 R44 2.63889 0.00006 0.00000 0.00014 0.00014 2.63903 R45 2.62125 -0.00005 0.00000 -0.00010 -0.00010 2.62115 R46 2.04616 -0.00003 0.00000 -0.00009 -0.00009 2.04608 R47 2.62090 -0.00005 0.00000 -0.00011 -0.00011 2.62079 R48 2.62902 -0.00005 0.00000 -0.00011 -0.00011 2.62891 R49 2.04878 0.00003 0.00000 0.00009 0.00009 2.04887 R50 2.61794 0.00012 0.00000 0.00026 0.00026 2.61820 R51 2.04952 -0.00003 0.00000 -0.00008 -0.00008 2.04943 A1 1.56245 0.00015 0.00000 0.00041 0.00041 1.56286 A2 1.86617 -0.00053 0.00000 -0.00333 -0.00333 1.86284 A3 1.91329 -0.00025 0.00000 -0.00137 -0.00137 1.91192 A4 2.10048 0.00080 0.00000 0.00341 0.00341 2.10388 A5 2.26858 -0.00055 0.00000 -0.00201 -0.00201 2.26656 A6 1.78406 0.00106 0.00000 0.00403 0.00404 1.78809 A7 1.78362 0.00047 0.00000 0.00268 0.00268 1.78630 A8 1.96268 -0.00039 0.00000 -0.00139 -0.00139 1.96129 A9 2.01459 -0.00113 0.00000 -0.00466 -0.00466 2.00993 A10 2.11988 0.00056 0.00000 0.00230 0.00230 2.12218 A11 2.14869 0.00057 0.00000 0.00236 0.00236 2.15105 A12 1.92920 -0.00016 0.00000 -0.00068 -0.00068 1.92852 A13 2.14614 -0.00009 0.00000 -0.00071 -0.00071 2.14543 A14 2.20783 0.00025 0.00000 0.00137 0.00137 2.20920 A15 1.96903 -0.00035 0.00000 -0.00141 -0.00141 1.96762 A16 1.90734 -0.00009 0.00000 -0.00201 -0.00201 1.90533 A17 1.85098 0.00031 0.00000 0.00313 0.00313 1.85411 A18 1.92429 0.00026 0.00000 0.00094 0.00094 1.92523 A19 1.91268 0.00002 0.00000 0.00073 0.00073 1.91341 A20 1.89705 -0.00015 0.00000 -0.00135 -0.00135 1.89570 A21 1.92286 0.00004 0.00000 -0.00113 -0.00114 1.92172 A22 1.92479 -0.00031 0.00000 -0.00326 -0.00327 1.92152 A23 1.86721 0.00023 0.00000 0.00335 0.00335 1.87057 A24 1.91051 -0.00008 0.00000 -0.00183 -0.00184 1.90867 A25 1.91273 -0.00015 0.00000 0.00015 0.00015 1.91288 A26 1.92542 0.00028 0.00000 0.00284 0.00284 1.92827 A27 1.94337 0.00020 0.00000 0.00046 0.00045 1.94383 A28 1.93001 -0.00058 0.00000 -0.00458 -0.00458 1.92543 A29 1.88430 0.00019 0.00000 0.00231 0.00231 1.88661 A30 1.91188 0.00025 0.00000 0.00044 0.00043 1.91232 A31 1.90423 -0.00018 0.00000 0.00030 0.00030 1.90453 A32 1.88889 0.00012 0.00000 0.00118 0.00118 1.89007 A33 1.91977 0.00021 0.00000 0.00165 0.00165 1.92142 A34 1.93030 -0.00020 0.00000 -0.00177 -0.00177 1.92853 A35 1.93003 0.00005 0.00000 0.00048 0.00048 1.93052 A36 1.89840 -0.00004 0.00000 -0.00058 -0.00058 1.89783 A37 1.89357 -0.00002 0.00000 0.00093 0.00093 1.89450 A38 1.89092 -0.00000 0.00000 -0.00072 -0.00072 1.89019 A39 1.98123 0.00013 0.00000 0.00058 0.00057 1.98181 A40 2.13488 0.00048 0.00000 0.00192 0.00191 2.13679 A41 2.16682 -0.00060 0.00000 -0.00239 -0.00239 2.16443 A42 1.92858 -0.00011 0.00000 -0.00058 -0.00058 1.92800 A43 2.10936 -0.00010 0.00000 -0.00069 -0.00069 2.10867 A44 2.24486 0.00022 0.00000 0.00133 0.00133 2.24618 A45 1.98976 0.00023 0.00000 0.00099 0.00099 1.99075 A46 2.08812 -0.00009 0.00000 -0.00039 -0.00039 2.08772 A47 2.20517 -0.00014 0.00000 -0.00058 -0.00058 2.20459 A48 2.11742 -0.00019 0.00000 -0.00080 -0.00080 2.11662 A49 2.09288 -0.00005 0.00000 -0.00024 -0.00024 2.09263 A50 2.07288 0.00024 0.00000 0.00105 0.00105 2.07393 A51 2.10968 -0.00015 0.00000 -0.00059 -0.00059 2.10910 A52 2.09592 0.00023 0.00000 0.00126 0.00126 2.09718 A53 2.07737 -0.00008 0.00000 -0.00064 -0.00064 2.07672 A54 2.09280 -0.00027 0.00000 -0.00113 -0.00113 2.09167 A55 2.10224 -0.00014 0.00000 -0.00114 -0.00114 2.10110 A56 2.08810 0.00041 0.00000 0.00227 0.00227 2.09037 A57 2.09549 -0.00023 0.00000 -0.00094 -0.00094 2.09455 A58 2.09905 -0.00035 0.00000 -0.00142 -0.00142 2.09763 A59 2.08864 0.00057 0.00000 0.00235 0.00235 2.09099 A60 2.09396 -0.00039 0.00000 -0.00170 -0.00170 2.09226 A61 2.08830 0.00042 0.00000 0.00227 0.00227 2.09056 A62 2.10092 -0.00003 0.00000 -0.00057 -0.00057 2.10036 A63 2.10833 -0.00001 0.00000 0.00003 0.00003 2.10835 A64 2.07924 0.00024 0.00000 0.00148 0.00148 2.08072 A65 2.09559 -0.00023 0.00000 -0.00151 -0.00151 2.09409 A66 2.09785 0.00037 0.00000 0.00147 0.00147 2.09931 A67 2.14187 -0.00011 0.00000 -0.00046 -0.00046 2.14141 A68 2.04331 -0.00026 0.00000 -0.00099 -0.00099 2.04232 A69 2.09565 -0.00000 0.00000 0.00002 0.00002 2.09567 A70 2.08370 0.00019 0.00000 0.00117 0.00117 2.08486 A71 2.10382 -0.00019 0.00000 -0.00118 -0.00118 2.10264 A72 2.07330 -0.00024 0.00000 -0.00096 -0.00096 2.07234 A73 2.07598 0.00002 0.00000 0.00009 0.00009 2.07607 A74 2.13390 0.00022 0.00000 0.00087 0.00087 2.13477 A75 2.06467 -0.00016 0.00000 -0.00075 -0.00075 2.06392 A76 2.09623 0.00026 0.00000 0.00150 0.00150 2.09773 A77 2.12229 -0.00010 0.00000 -0.00074 -0.00074 2.12154 A78 2.08201 0.00002 0.00000 0.00009 0.00009 2.08210 A79 2.12203 -0.00016 0.00000 -0.00096 -0.00096 2.12106 A80 2.07914 0.00014 0.00000 0.00088 0.00088 2.08002 A81 2.08501 -0.00018 0.00000 -0.00073 -0.00073 2.08427 A82 2.05134 -0.00000 0.00000 -0.00003 -0.00003 2.05131 A83 2.14683 0.00018 0.00000 0.00076 0.00076 2.14759 A84 3.13970 0.00003 0.00000 0.00163 0.00163 3.14133 A85 3.14462 -0.00005 0.00000 -0.00288 -0.00288 3.14174 D1 -0.00051 -0.00001 0.00000 -0.00139 -0.00139 -0.00189 D2 3.11788 0.00004 0.00000 0.00356 0.00357 3.12145 D3 0.00734 0.00001 0.00000 0.00089 0.00089 0.00823 D4 -3.10684 -0.00003 0.00000 -0.00109 -0.00109 -3.10793 D5 1.18463 0.00037 0.00000 0.02433 0.02433 1.20896 D6 -0.92626 0.00065 0.00000 0.02947 0.02947 -0.89680 D7 -3.02059 0.00035 0.00000 0.02587 0.02587 -2.99473 D8 0.00424 -0.00000 0.00000 -0.00029 -0.00029 0.00395 D9 3.10604 -0.00001 0.00000 0.00021 0.00021 3.10625 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D47 -1.06652 0.00006 0.00000 -0.00578 -0.00578 -1.07230 D48 -0.02646 0.00001 0.00000 0.01375 0.01375 -0.01271 D49 3.13485 -0.00001 0.00000 0.01249 0.01249 -3.13584 D50 2.05804 0.00011 0.00000 0.01443 0.01443 2.07247 D51 -1.06383 0.00009 0.00000 0.01317 0.01317 -1.05066 D52 -2.12039 0.00009 0.00000 0.01406 0.01405 -2.10633 D53 1.04093 0.00007 0.00000 0.01280 0.01279 1.05372 D54 0.99931 -0.00015 0.00000 0.00138 0.00138 1.00069 D55 3.09667 -0.00020 0.00000 0.00059 0.00059 3.09726 D56 -1.09185 -0.00029 0.00000 -0.00115 -0.00115 -1.09300 D57 -1.14101 0.00028 0.00000 0.00657 0.00657 -1.13444 D58 0.95634 0.00023 0.00000 0.00579 0.00579 0.96213 D59 3.05101 0.00014 0.00000 0.00404 0.00404 3.05505 D60 3.07737 0.00009 0.00000 0.00471 0.00471 3.08208 D61 -1.10847 0.00005 0.00000 0.00393 0.00392 -1.10454 D62 0.98620 -0.00005 0.00000 0.00218 0.00218 0.98838 D63 2.35453 0.00004 0.00000 0.01235 0.01235 2.36688 D64 -0.81278 0.00012 0.00000 0.01788 0.01788 -0.79490 D65 -1.78041 0.00008 0.00000 0.01016 0.01016 -1.77024 D66 1.33547 0.00015 0.00000 0.01570 0.01570 1.35117 D67 0.29392 0.00008 0.00000 0.01147 0.01147 0.30539 D68 -2.87338 0.00015 0.00000 0.01700 0.01700 -2.85639 D69 -0.01264 -0.00001 0.00000 -0.00028 -0.00028 -0.01293 D70 -3.13596 -0.00003 0.00000 -0.00151 -0.00151 -3.13747 D71 3.09882 0.00003 0.00000 0.00185 0.00185 3.10067 D72 -0.02449 0.00001 0.00000 0.00062 0.00062 -0.02387 D73 2.85707 0.00001 0.00000 0.00094 0.00094 2.85801 D74 -0.28821 0.00002 0.00000 0.00176 0.00176 -0.28645 D75 -0.30373 0.00003 0.00000 0.00225 0.00225 -0.30149 D76 2.83417 0.00004 0.00000 0.00307 0.00307 2.83724 D77 3.12519 0.00002 0.00000 0.00109 0.00109 3.12629 D78 -0.03912 0.00006 0.00000 0.00277 0.00277 -0.03635 D79 -0.01275 0.00001 0.00000 0.00028 0.00028 -0.01247 D80 3.10612 0.00004 0.00000 0.00196 0.00196 3.10808 D81 -3.12825 -0.00003 0.00000 -0.00127 -0.00127 -3.12953 D82 0.00643 -0.00004 0.00000 -0.00171 -0.00171 0.00472 D83 0.00974 -0.00001 0.00000 -0.00048 -0.00048 0.00927 D84 -3.13876 -0.00002 0.00000 -0.00091 -0.00091 -3.13967 D85 0.00640 0.00000 0.00000 0.00023 0.00023 0.00662 D86 3.13742 0.00002 0.00000 0.00072 0.00072 3.13815 D87 -3.11272 -0.00003 0.00000 -0.00145 -0.00145 -3.11417 D88 0.01831 -0.00002 0.00000 -0.00096 -0.00096 0.01735 D89 3.14157 -0.00001 0.00000 -0.00045 -0.00045 3.14112 D90 0.00312 -0.00001 0.00000 -0.00056 -0.00056 0.00257 D91 0.01045 -0.00002 0.00000 -0.00092 -0.00092 0.00954 D92 -3.12799 -0.00002 0.00000 -0.00103 -0.00103 -3.12902 D93 3.13867 0.00000 0.00000 0.00025 0.00025 3.13892 D94 -0.00060 0.00002 0.00000 0.00097 0.00097 0.00038 D95 -0.00608 0.00001 0.00000 0.00036 0.00036 -0.00572 D96 3.13784 0.00002 0.00000 0.00108 0.00108 3.13892 D97 -0.00044 0.00000 0.00000 0.00015 0.00015 -0.00028 D98 -3.13505 0.00001 0.00000 0.00058 0.00058 -3.13447 D99 3.13881 -0.00001 0.00000 -0.00057 -0.00057 3.13825 D100 0.00419 -0.00000 0.00000 -0.00014 -0.00014 0.00406 D101 -3.12465 -0.00002 0.00000 -0.00115 -0.00115 -3.12580 D102 0.00978 0.00005 0.00000 0.00208 0.00208 0.01185 D103 -0.00169 -0.00000 0.00000 0.00004 0.00004 -0.00164 D104 3.13274 0.00007 0.00000 0.00327 0.00327 3.13601 D105 -0.01481 0.00004 0.00000 0.00192 0.00192 -0.01289 D106 3.12358 0.00002 0.00000 0.00110 0.00110 3.12469 D107 -3.13726 0.00002 0.00000 0.00067 0.00067 -3.13659 D108 0.00113 0.00000 0.00000 -0.00015 -0.00015 0.00099 D109 -3.14030 -0.00001 0.00000 -0.00038 -0.00038 -3.14068 D110 0.00112 0.00000 0.00000 0.00006 0.00006 0.00118 D111 0.00855 -0.00008 0.00000 -0.00365 -0.00365 0.00490 D112 -3.13322 -0.00007 0.00000 -0.00321 -0.00321 -3.13643 D113 3.14153 0.00001 0.00000 0.00037 0.00037 -3.14128 D114 -0.00172 0.00002 0.00000 0.00073 0.00073 -0.00099 D115 0.00011 -0.00000 0.00000 -0.00007 -0.00007 0.00004 D116 3.14004 0.00001 0.00000 0.00029 0.00029 3.14033 D117 -0.00069 -0.00000 0.00000 -0.00003 -0.00003 -0.00072 D118 -3.14108 -0.00001 0.00000 -0.00028 -0.00028 -3.14135 D119 -3.14060 -0.00001 0.00000 -0.00040 -0.00039 -3.14099 D120 0.00220 -0.00001 0.00000 -0.00064 -0.00064 0.00156 D121 3.13851 -0.00001 0.00000 -0.00066 -0.00066 3.13785 D122 0.00006 0.00000 0.00000 0.00014 0.00014 0.00020 D123 -0.00426 -0.00001 0.00000 -0.00042 -0.00042 -0.00468 D124 3.14047 0.00001 0.00000 0.00038 0.00038 3.14085 Item Value Threshold Converged? Maximum Force 0.002054 0.000002 NO RMS Force 0.000306 0.000001 NO Maximum Displacement 0.100553 0.000006 NO RMS Displacement 0.025939 0.000004 NO Predicted change in Energy=-7.725584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971596 7.950570 6.676917 2 9 0 -2.009448 10.828570 2.803484 3 9 0 2.359519 9.384894 -0.066154 4 8 0 1.073468 8.417532 4.448036 5 7 0 1.111310 11.180030 5.107667 6 7 0 2.087323 10.905932 6.000010 7 7 0 2.737057 12.559695 4.600210 8 7 0 -0.485729 7.380361 6.484482 9 7 0 3.773368 4.246349 11.989661 10 6 0 3.036431 11.758092 5.654836 11 6 0 1.518928 12.163787 4.281616 12 6 0 -0.117579 10.422943 5.109052 13 6 0 -0.063024 9.187091 4.167346 14 6 0 -1.357219 8.327108 4.363831 15 6 0 -1.361164 7.103291 3.438511 16 6 0 -1.473234 7.877470 5.794081 17 6 0 -2.186406 7.264661 8.039495 18 6 0 -0.862722 7.032687 7.763920 19 6 0 2.989038 4.722592 11.275636 20 6 0 0.127933 6.450474 8.680074 21 6 0 -0.103171 6.394495 10.062372 22 6 0 0.828855 5.827483 10.915765 23 6 0 2.024273 5.308140 10.397893 24 6 0 2.270664 5.368548 9.019622 25 6 0 1.329524 5.934752 8.174118 26 6 0 0.054153 9.651969 2.719276 27 6 0 1.167661 9.299612 1.954817 28 6 0 1.278753 9.740339 0.644347 29 6 0 0.312715 10.534575 0.044894 30 6 0 -0.802000 10.894915 0.795154 31 6 0 -0.910450 10.452428 2.103601 32 1 0 3.976111 11.806334 6.188417 33 1 0 0.902431 12.554527 3.483969 34 1 0 0.929518 8.013276 5.323245 35 1 0 -2.221454 8.955626 4.130357 36 1 0 -2.735421 7.050765 8.945184 37 1 0 -1.011929 6.815298 10.480774 38 1 0 0.643891 5.790992 11.984058 39 1 0 3.196612 4.968931 8.619746 40 1 0 1.515489 5.976399 7.106760 41 1 0 1.942378 8.684297 2.394727 42 1 0 0.435190 10.860669 -0.981840 43 1 0 -1.589465 11.513956 0.379396 44 1 0 -0.942952 11.078853 4.825919 45 1 0 -0.271732 10.093282 6.138199 46 1 0 -0.471574 6.495230 3.616884 47 1 0 -2.247792 6.489851 3.618961 48 1 0 -1.365891 7.413343 2.390629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920578 0.000000 3 F 8.714762 5.422813 0.000000 4 O 4.642036 4.245236 4.792455 0.000000 5 N 5.437101 3.895114 5.616846 2.840412 0.000000 6 N 5.897883 5.196854 6.259871 3.103008 1.350558 7 N 7.625317 5.362306 5.656576 4.466341 2.191813 8 N 2.557675 5.268928 7.417845 2.766574 4.345530 9 N 9.350992 12.694583 13.181286 9.031297 10.125430 10 C 7.185976 5.869848 6.230570 4.058193 2.083181 11 C 6.607077 4.051805 5.227996 3.776316 1.347699 12 C 4.088550 3.009875 5.830636 2.424295 1.443381 13 C 4.035681 2.888450 4.881635 1.400936 2.497011 14 C 2.845762 3.019502 5.878590 2.433825 3.845268 15 C 3.714652 3.834219 5.597488 2.945132 5.051634 16 C 1.740641 4.235586 7.162728 2.930733 4.249462 17 C 1.715697 6.336290 9.532176 4.985426 5.899209 18 C 2.543902 6.350562 8.787820 4.081876 5.305934 19 C 8.191289 11.577789 12.278825 7.996131 9.125141 20 C 3.983718 7.633508 9.491433 4.761670 6.008147 21 C 4.702184 8.717016 10.844094 6.082592 6.994670 22 C 6.076081 9.943638 11.644770 6.971349 7.903388 23 C 6.766595 10.218664 11.235150 6.780350 7.956072 24 C 6.295744 9.315126 9.934296 5.623964 7.100761 25 C 4.980438 7.996368 8.992578 4.484802 6.079777 26 C 5.264298 2.376959 3.625556 2.356151 3.026047 27 C 6.422739 3.626565 2.347791 2.646333 3.671459 28 C 7.593460 4.081469 1.341345 4.032371 4.692758 29 C 7.838846 3.617830 2.350213 4.944520 5.165853 30 C 6.926143 2.344296 3.607938 4.795661 4.726501 31 C 5.605606 1.356140 4.066960 3.684170 3.693417 32 H 7.960915 6.945553 6.899014 4.789388 3.125278 33 H 6.811712 3.452684 4.977254 4.251283 2.137585 34 H 4.129776 4.786710 5.742112 0.974748 3.179284 35 H 2.838629 2.305094 6.227383 3.353652 4.124370 36 H 2.451625 7.247022 10.611823 6.049796 6.824566 37 H 4.427015 8.720216 11.366933 6.581030 7.240808 38 H 6.775048 10.802793 12.691222 7.992176 8.748998 39 H 7.121204 9.760499 9.779894 5.814100 7.433770 40 H 4.920980 7.381526 7.986296 3.636389 5.589053 41 H 6.559165 4.514634 2.592446 2.245495 3.778809 42 H 8.873072 4.506214 2.592188 5.988311 6.135244 43 H 7.366599 2.553888 4.508425 5.764798 5.455478 44 H 4.162661 2.300065 6.140699 3.360264 2.075960 45 H 3.488652 3.831531 6.776378 2.733927 2.038584 46 H 4.210929 4.669530 5.470833 2.602540 5.164814 47 H 3.465354 4.421118 6.571808 3.928624 5.957985 48 H 4.608597 3.499770 4.878675 3.345414 5.263720 6 7 8 9 10 6 N 0.000000 7 N 2.261974 0.000000 8 N 4.391465 6.384538 0.000000 9 N 9.114204 11.170929 7.633410 0.000000 10 C 1.321411 1.358098 5.679652 9.853901 0.000000 11 C 2.204121 1.319880 5.634930 11.277512 2.086417 12 C 2.426659 3.601885 3.359262 10.031578 3.468181 13 C 3.307123 4.404802 2.968513 10.015860 4.292935 14 C 4.603508 5.893536 2.480521 10.056282 5.722107 15 C 5.737021 6.922232 3.181366 10.375341 6.776290 16 C 4.678841 6.408987 1.303432 8.893654 5.951108 17 C 5.973535 8.006657 2.307326 7.760987 7.290785 18 C 5.178433 7.315414 1.378391 6.863956 6.479280 19 C 8.177959 10.297815 6.487904 1.162675 9.005215 20 C 5.556354 7.795858 2.462092 5.394509 6.766257 21 C 6.454000 8.712738 3.730895 4.832859 7.619163 22 C 7.179070 9.426036 4.876047 3.510469 8.229392 23 C 7.119033 9.311619 5.090088 2.592385 8.069878 24 C 6.309857 8.453479 4.251121 3.512632 7.261848 25 C 5.478471 7.657927 2.870506 4.835436 6.570510 26 C 4.058253 4.380726 4.430401 11.357523 4.684789 27 C 4.448554 4.482104 5.189902 11.533571 4.819395 28 C 5.540354 5.071911 6.541412 12.850027 5.680296 29 C 6.224993 5.543415 7.214906 13.935400 6.355082 30 C 5.953053 5.456635 6.694817 13.800523 6.252611 31 C 4.937034 4.896727 5.367503 12.577271 5.467531 32 H 2.100890 2.150630 6.291653 9.531469 1.081681 33 H 3.233001 2.147527 6.140200 12.231717 3.146574 34 H 3.188414 4.945695 1.937002 8.168129 4.309603 35 H 5.085750 6.147919 3.322063 10.949148 6.150058 36 H 6.840704 8.898041 3.350344 7.713490 8.142456 37 H 6.812921 9.035155 4.070200 5.636959 8.006878 38 H 8.003433 10.233176 5.835021 3.489925 9.021617 39 H 6.583429 8.601603 4.892238 3.494438 7.410065 40 H 5.084505 7.149463 2.522541 5.651001 6.152180 41 H 4.237303 4.529280 4.931739 10.728964 4.612318 42 H 7.174805 6.272525 8.288944 14.938290 7.184518 43 H 6.743869 6.134137 7.454993 14.709737 7.020598 44 H 3.254375 3.973198 4.079059 10.965673 4.121160 45 H 2.498927 4.183469 2.743291 9.208098 3.734859 46 H 5.628636 6.931088 3.001129 9.652999 6.645078 47 H 6.630564 7.915464 3.479811 10.552549 7.734478 48 H 6.095121 6.942721 4.187530 11.339456 6.993735 11 12 13 14 15 11 C 0.000000 12 C 2.528507 0.000000 13 C 3.372884 1.554707 0.000000 14 C 4.795737 2.546485 1.566243 0.000000 15 C 5.883398 3.918839 2.560975 1.534262 0.000000 16 C 5.441792 2.964203 2.519934 1.503745 2.482060 17 C 7.200875 4.779361 4.816433 3.914953 4.677191 18 C 6.642807 4.370057 4.268058 3.671602 4.354606 19 C 10.317409 8.953872 8.931664 8.924995 9.274293 20 C 7.343246 5.347241 5.281122 4.935321 5.487947 21 C 8.326649 6.384667 6.523154 6.146625 6.779415 22 C 9.199831 7.465381 7.591019 7.345399 7.895138 23 C 9.201311 7.662935 7.630385 7.547090 7.944605 24 C 8.317997 6.822255 6.600905 6.602348 6.881010 25 C 7.347675 5.624286 5.345196 5.240253 5.570571 26 C 3.300864 2.516927 1.525369 2.540037 3.002696 27 C 3.706870 3.586490 2.534271 3.622724 3.663349 28 C 4.377273 4.727503 3.810246 4.772853 4.661602 29 C 4.696711 5.083632 4.353333 5.129796 5.108054 30 C 4.376319 4.393280 3.851550 4.431406 4.655794 31 C 3.684342 3.108416 2.564810 3.134521 3.633434 32 H 3.130720 4.453885 5.221088 6.624087 7.626735 33 H 1.081197 2.867920 3.569136 4.873525 5.902703 34 H 4.319622 2.636054 1.923299 2.499626 3.102824 35 H 4.930075 2.745388 2.171121 1.093822 2.156361 36 H 8.123506 5.739390 5.876507 4.951494 5.675808 37 H 8.569780 6.532255 6.810667 6.310451 7.056796 38 H 10.035229 8.324693 8.551854 8.276726 8.875176 39 H 8.567378 7.283892 6.945644 7.080082 7.223158 40 H 6.801855 5.140963 4.630378 4.615403 4.795943 41 H 3.980768 3.825425 2.723347 3.859054 3.808209 42 H 5.529609 6.131568 5.437205 6.181250 6.073243 43 H 5.031075 5.072121 4.700308 5.107412 5.372548 44 H 2.744850 1.091615 2.187865 2.820858 4.231417 45 H 3.307621 1.091597 2.179221 2.728743 4.173155 46 H 6.044544 4.216492 2.777776 2.167504 1.092211 47 H 6.842576 4.714593 3.514120 2.173353 1.093151 48 H 5.870667 4.243324 2.828493 2.174527 1.092800 16 17 18 19 20 16 C 0.000000 17 C 2.434345 0.000000 18 C 2.228598 1.371821 0.000000 19 C 7.740321 6.612106 5.701293 0.000000 20 C 3.595694 2.535628 1.469595 4.231836 0.000000 21 C 4.721715 3.031351 2.503415 3.718740 1.402601 22 C 5.977768 4.407971 3.774662 2.452893 2.424402 23 C 6.326855 5.207670 4.271605 1.429710 2.802130 24 C 5.542163 4.941798 3.763542 2.454164 2.424284 25 C 4.158627 3.761455 2.485893 3.720582 1.402063 26 C 3.864736 6.246926 5.757581 10.301631 6.766545 27 C 4.872039 7.239758 6.557978 10.542494 7.377514 28 C 6.128905 8.533729 7.912371 11.879696 8.759025 29 C 6.580499 8.991751 8.557350 12.925611 9.554076 30 C 5.877483 8.220451 7.967698 12.740097 9.098891 31 C 4.535060 6.857460 6.613328 11.496227 7.768132 32 H 6.729549 7.875906 6.977407 8.776873 7.049969 33 H 5.731951 7.633899 7.205863 11.242918 8.053498 34 H 2.452212 4.200884 3.182856 7.106419 3.788561 35 H 2.119016 4.259337 4.329738 9.804224 5.700468 36 H 3.493710 1.080482 2.214208 6.604607 2.937589 37 H 4.827639 2.746118 2.729618 4.584644 2.162152 38 H 6.866689 5.073643 4.649866 2.672649 3.408436 39 H 6.184776 5.880812 4.633543 2.675354 3.408137 40 H 3.777520 4.029099 2.683931 4.595966 2.150668 41 H 4.885999 7.136220 6.278904 9.780652 6.912870 42 H 7.645565 10.059251 9.634643 13.944312 10.625291 43 H 6.523523 8.780090 8.668398 13.631338 9.873681 44 H 3.386354 5.140167 5.000975 9.872256 6.117451 45 H 2.543983 3.909220 3.515605 8.116045 4.459923 46 H 2.766604 4.805431 4.199972 8.589212 5.098756 47 H 2.693802 4.488342 4.403836 9.443107 5.591108 48 H 3.436630 5.710083 5.410207 10.254214 6.535729 21 22 23 24 25 21 C 0.000000 22 C 1.385083 0.000000 23 C 2.412210 1.402474 0.000000 24 C 2.788367 2.425860 1.401424 0.000000 25 C 2.414431 2.789051 2.412570 1.386076 0.000000 26 C 8.034734 9.077957 9.039435 7.934417 6.723063 27 C 8.705582 9.616084 9.378228 8.159739 7.073061 28 C 10.089776 11.000677 10.739267 9.499562 8.436974 29 C 10.847262 11.857443 11.723039 10.538839 9.395561 30 C 10.325865 11.435268 11.463528 10.374193 9.143071 31 C 8.969980 10.102947 10.191740 9.154051 7.891645 32 H 7.806156 8.246193 7.984728 7.236667 6.739652 33 H 9.068220 10.024477 10.078244 9.173538 8.124121 34 H 5.113338 6.005341 5.853914 4.738825 3.550740 35 H 6.799655 8.070404 8.403116 7.546599 6.171477 36 H 2.933861 4.252490 5.272740 5.281693 4.285301 37 H 1.085346 2.133888 3.390710 3.873431 3.402708 38 H 2.148301 1.084800 2.157433 3.407746 3.873809 39 H 3.873238 3.408092 2.156675 1.084884 2.148817 40 H 3.395659 3.873263 3.396614 2.144484 1.084237 41 H 8.259555 9.055905 8.686530 7.415604 6.429382 42 H 11.925232 12.924432 12.761430 11.556885 10.435328 43 H 11.053415 12.214718 12.326457 11.283623 10.020265 44 H 7.075937 8.234222 8.552920 7.779592 6.544949 45 H 5.395236 6.498729 6.805455 6.090114 4.899221 46 H 6.456794 7.443835 7.322603 6.162699 4.932188 47 H 6.791615 7.946561 8.099438 7.130280 5.818486 48 H 7.841438 8.944821 8.946585 7.832577 6.549828 26 27 28 29 30 26 C 0.000000 27 C 1.395870 0.000000 28 C 2.410972 1.387053 0.000000 29 C 2.828103 2.429788 1.386861 0.000000 30 C 2.445437 2.787360 2.384391 1.391160 0.000000 31 C 1.396513 2.381106 2.725638 2.396071 1.385494 32 H 5.661976 5.665193 6.502368 7.265033 7.262804 33 H 3.119163 3.605985 4.015561 4.031775 3.590143 34 H 3.198786 3.613540 4.999680 5.882038 5.639646 35 H 2.766665 4.041955 5.001949 5.060248 4.110873 36 H 7.301365 8.316044 9.604754 10.032110 9.216215 37 H 8.332111 9.144089 10.514675 11.157746 10.511831 38 H 10.054408 10.638159 12.024535 12.851260 12.382739 39 H 8.162196 8.203214 9.489548 10.621740 10.598606 40 H 5.907228 6.140623 7.482385 8.490794 8.330603 41 H 2.146419 1.082737 2.149292 3.406031 3.870024 42 H 3.912084 3.405491 2.147375 1.084214 2.165529 43 H 3.412260 3.871307 3.382690 2.165495 1.084512 44 H 2.732794 3.982915 4.920685 4.973041 4.037421 45 H 3.462658 4.494714 5.719353 6.137156 5.428806 46 H 3.323717 3.648851 4.736069 5.448902 5.237230 47 H 4.013399 4.725404 5.643626 5.974106 5.428517 48 H 2.671325 3.188546 3.931736 4.249974 3.871028 31 32 33 34 35 31 C 0.000000 32 H 6.511318 0.000000 33 H 3.100125 4.161891 0.000000 34 H 4.438586 4.941410 4.899656 0.000000 35 H 2.840227 7.125445 4.809217 3.498518 0.000000 36 H 7.855513 8.675244 8.564475 5.241818 5.203385 37 H 9.133237 8.259255 9.249800 5.639545 6.809680 38 H 11.034871 8.993191 10.865715 7.027558 8.939000 39 H 9.454991 7.298566 9.443556 5.027393 8.087262 40 H 7.138040 6.394228 7.534735 2.770047 5.630232 41 H 3.368927 5.317449 4.152905 3.170547 4.519241 42 H 3.390775 8.052639 4.799054 6.935856 6.068073 43 H 2.135601 8.050208 4.114695 6.560615 4.584122 44 H 2.793649 5.155852 2.717330 3.626463 2.574193 45 H 4.100601 4.580528 3.805434 2.536450 3.021111 46 H 4.259349 7.389351 6.214551 2.679401 3.062562 47 H 4.448237 8.579280 6.835380 3.914167 2.518385 48 H 3.086397 7.890408 5.724723 3.772142 2.477353 36 37 38 39 40 36 H 0.000000 37 H 2.320324 0.000000 38 H 4.716093 2.459839 0.000000 39 H 6.295154 4.958257 4.302414 0.000000 40 H 4.754398 4.298320 4.958033 2.475944 0.000000 41 H 8.213326 8.809383 10.100126 7.357168 5.451441 42 H 11.095673 12.241352 13.923351 11.598642 9.510447 43 H 9.726563 11.155661 13.130437 11.560592 9.250011 44 H 6.033804 7.082375 9.039829 8.298209 6.105834 45 H 4.817244 5.490994 7.315882 6.666819 4.591405 46 H 5.815876 6.892562 8.470526 6.388569 4.049301 47 H 5.377830 6.979810 8.878349 7.547357 5.156613 48 H 6.705913 8.119938 9.935046 8.098981 5.710434 41 42 43 44 45 41 H 0.000000 42 H 4.290620 0.000000 43 H 4.954034 2.525663 0.000000 44 H 4.468749 5.973018 4.514295 0.000000 45 H 4.571773 7.196081 6.076064 1.773123 0.000000 46 H 3.480352 6.405274 6.076070 4.763776 4.398062 47 H 4.885885 6.889834 6.014134 4.921208 4.820382 48 H 3.544007 5.147960 4.572753 4.421027 4.735350 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773820 1.771832 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2306568 0.0724681 0.0655599 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1706761920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.016570 -0.007462 0.010056 Rot= 1.000000 0.000314 0.000193 -0.000302 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1665. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2855 2398. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19794365 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000363602 -0.000187031 -0.000228338 2 9 -0.000075466 -0.000273927 -0.000062393 3 9 0.000345853 -0.000128247 -0.000190489 4 8 0.001072416 0.000998783 -0.001303402 5 7 0.001284559 0.000255493 0.000526375 6 7 -0.000217149 -0.000583683 0.000582796 7 7 0.000315455 0.000633745 -0.000332178 8 7 -0.000408211 -0.000461790 0.000437087 9 7 -0.000042017 -0.000070998 0.000047089 10 6 -0.001171704 -0.000080752 -0.000717531 11 6 0.000006607 -0.000155718 0.000238481 12 6 -0.000149575 -0.000084773 -0.000202077 13 6 -0.000105764 0.000125139 0.000122405 14 6 0.000264821 0.000018727 -0.000241033 15 6 -0.000127913 -0.000002114 -0.000032406 16 6 -0.001052615 0.000529978 0.000067968 17 6 0.000221182 0.000009157 -0.000070368 18 6 0.000070595 -0.000124327 0.000371325 19 6 0.000156777 0.000104039 -0.000043466 20 6 0.000116961 -0.000061961 0.000004539 21 6 -0.000062740 0.000043846 -0.000145807 22 6 0.000188820 -0.000106066 0.000054448 23 6 -0.000229897 0.000034027 -0.000031965 24 6 0.000158143 -0.000105369 0.000128308 25 6 -0.000233282 0.000137959 0.000030370 26 6 -0.000025082 -0.000194624 0.000122552 27 6 -0.000069300 -0.000111862 0.000046397 28 6 -0.000526489 0.000196826 0.000379993 29 6 0.000208407 -0.000071007 -0.000139480 30 6 -0.000058047 -0.000010662 0.000064968 31 6 -0.000131504 -0.000024337 0.000069842 32 1 -0.000107744 -0.000030770 -0.000044114 33 1 0.000133875 0.000105565 0.000027324 34 1 -0.000294261 -0.000513300 0.000696575 35 1 -0.000069773 0.000088410 -0.000092773 36 1 -0.000004457 0.000029339 -0.000051873 37 1 0.000011564 -0.000022829 -0.000005504 38 1 0.000003092 0.000002007 -0.000037702 39 1 -0.000045240 0.000020612 0.000015252 40 1 0.000054563 -0.000052947 0.000027497 41 1 0.000045114 -0.000005229 0.000023852 42 1 -0.000048551 0.000019375 0.000026139 43 1 0.000018367 0.000003723 -0.000024598 44 1 0.000188699 0.000134890 -0.000006645 45 1 0.000101751 0.000002351 -0.000116771 46 1 -0.000026985 -0.000000977 -0.000015733 47 1 -0.000042971 -0.000050253 -0.000007105 48 1 -0.000004488 0.000021560 0.000032167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303402 RMS 0.000312102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064797 RMS 0.000246812 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.89D-05 DEPred=-7.73D-05 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D-01 3.3291D-01 Trust test= 5.04D-01 RLast= 1.11D-01 DXMaxT set to 3.33D-01 ITU= 1 0 Eigenvalues --- 0.00223 0.00244 0.00312 0.00504 0.00736 Eigenvalues --- 0.01093 0.01166 0.01268 0.01347 0.01481 Eigenvalues --- 0.01690 0.01694 0.01704 0.01710 0.01791 Eigenvalues --- 0.01992 0.02065 0.02069 0.02131 0.02138 Eigenvalues --- 0.02159 0.02173 0.02174 0.02174 0.02203 Eigenvalues --- 0.02204 0.02210 0.02223 0.02233 0.02234 Eigenvalues --- 0.02246 0.02256 0.02261 0.02261 0.02346 Eigenvalues --- 0.02457 0.02510 0.02544 0.04164 0.04348 Eigenvalues --- 0.04658 0.05142 0.05392 0.05572 0.05613 Eigenvalues --- 0.05829 0.06412 0.07223 0.09575 0.12768 Eigenvalues --- 0.15425 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16422 Eigenvalues --- 0.17282 0.17633 0.18392 0.21986 0.22096 Eigenvalues --- 0.22373 0.22864 0.23428 0.23531 0.23675 Eigenvalues --- 0.23807 0.24520 0.24591 0.24727 0.24992 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25983 0.27241 0.29005 0.29076 Eigenvalues --- 0.30453 0.31134 0.33007 0.33605 0.34394 Eigenvalues --- 0.34488 0.34516 0.34531 0.34578 0.34692 Eigenvalues --- 0.35330 0.35414 0.35419 0.35449 0.35485 Eigenvalues --- 0.35498 0.35665 0.35790 0.35827 0.35907 Eigenvalues --- 0.36005 0.38785 0.40980 0.41601 0.42336 Eigenvalues --- 0.42861 0.43074 0.44984 0.45362 0.45576 Eigenvalues --- 0.46623 0.46625 0.46864 0.46888 0.47447 Eigenvalues --- 0.47688 0.48013 0.48129 0.48880 0.51809 Eigenvalues --- 0.52315 0.53615 0.54189 0.56463 0.58950 Eigenvalues --- 0.62006 0.63866 1.26132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.00505621D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89292 0.10708 Iteration 1 RMS(Cart)= 0.02390021 RMS(Int)= 0.00013758 Iteration 2 RMS(Cart)= 0.00023241 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28933 -0.00041 0.00006 -0.00120 -0.00113 3.28820 R2 3.24220 0.00011 0.00010 -0.00041 -0.00030 3.24189 R3 2.56273 -0.00005 0.00012 -0.00071 -0.00059 2.56214 R4 2.53478 0.00041 -0.00027 0.00197 0.00171 2.53648 R5 2.64739 0.00024 -0.00025 0.00173 0.00148 2.64887 R6 1.84201 0.00088 -0.00013 0.00182 0.00170 1.84370 R7 2.55218 -0.00057 -0.00014 0.00012 -0.00003 2.55216 R8 2.54678 0.00013 0.00027 -0.00132 -0.00106 2.54573 R9 2.72760 0.00029 -0.00029 0.00209 0.00180 2.72940 R10 2.49710 -0.00002 -0.00003 0.00014 0.00011 2.49721 R11 2.56643 0.00003 -0.00004 0.00026 0.00022 2.56665 R12 2.49421 -0.00041 -0.00036 0.00157 0.00122 2.49543 R13 2.46313 0.00050 -0.00005 0.00080 0.00075 2.46388 R14 2.60478 0.00012 -0.00005 0.00047 0.00041 2.60520 R15 2.19714 0.00003 -0.00004 0.00026 0.00021 2.19735 R16 2.04408 -0.00012 -0.00006 0.00010 0.00004 2.04412 R17 2.04317 -0.00006 0.00003 -0.00026 -0.00023 2.04293 R18 2.93797 0.00011 0.00001 0.00019 0.00020 2.93817 R19 2.06285 -0.00006 0.00010 -0.00065 -0.00055 2.06230 R20 2.06282 -0.00013 0.00005 -0.00051 -0.00046 2.06236 R21 2.95977 0.00075 0.00015 0.00105 0.00120 2.96098 R22 2.88253 -0.00051 -0.00012 -0.00048 -0.00060 2.88193 R23 2.89933 0.00004 -0.00000 0.00011 0.00010 2.89944 R24 2.84167 0.00068 0.00002 0.00128 0.00131 2.84298 R25 2.06702 0.00013 0.00008 -0.00019 -0.00011 2.06691 R26 2.06398 -0.00002 -0.00003 0.00010 0.00007 2.06405 R27 2.06576 0.00006 0.00005 -0.00014 -0.00010 2.06566 R28 2.06509 -0.00003 -0.00001 -0.00002 -0.00002 2.06507 R29 2.59237 -0.00021 -0.00002 -0.00019 -0.00021 2.59216 R30 2.04182 -0.00005 -0.00003 0.00009 0.00006 2.04187 R31 2.77713 0.00011 0.00000 0.00018 0.00019 2.77732 R32 2.70176 0.00007 0.00009 -0.00042 -0.00032 2.70144 R33 2.65053 -0.00006 -0.00012 0.00057 0.00045 2.65098 R34 2.64951 -0.00009 -0.00014 0.00063 0.00049 2.65000 R35 2.61743 0.00012 0.00001 0.00011 0.00012 2.61755 R36 2.05101 -0.00002 0.00004 -0.00025 -0.00021 2.05080 R37 2.65029 -0.00015 -0.00011 0.00037 0.00026 2.65055 R38 2.04998 -0.00004 0.00001 -0.00012 -0.00011 2.04987 R39 2.64831 -0.00010 -0.00009 0.00035 0.00026 2.64857 R40 2.61930 0.00014 0.00002 0.00008 0.00010 2.61941 R41 2.05013 -0.00005 -0.00000 -0.00009 -0.00009 2.05005 R42 2.04891 -0.00002 0.00000 -0.00006 -0.00005 2.04886 R43 2.63781 -0.00019 -0.00007 0.00010 0.00003 2.63784 R44 2.63903 -0.00007 -0.00002 -0.00002 -0.00003 2.63900 R45 2.62115 -0.00012 0.00001 -0.00024 -0.00023 2.62092 R46 2.04608 0.00004 0.00001 0.00003 0.00004 2.04612 R47 2.62079 -0.00005 0.00001 -0.00013 -0.00012 2.62067 R48 2.62891 0.00010 0.00001 0.00009 0.00010 2.62901 R49 2.04887 -0.00002 -0.00001 0.00001 -0.00000 2.04887 R50 2.61820 0.00001 -0.00003 0.00018 0.00015 2.61836 R51 2.04943 -0.00000 0.00001 -0.00005 -0.00004 2.04939 A1 1.56286 0.00026 -0.00004 0.00089 0.00084 1.56370 A2 1.86284 -0.00014 0.00036 -0.00256 -0.00220 1.86064 A3 1.91192 0.00049 0.00015 0.00044 0.00059 1.91251 A4 2.10388 -0.00017 -0.00036 0.00165 0.00128 2.10517 A5 2.26656 -0.00032 0.00022 -0.00199 -0.00178 2.26479 A6 1.78809 -0.00086 -0.00043 -0.00002 -0.00046 1.78764 A7 1.78630 -0.00074 -0.00029 -0.00044 -0.00073 1.78557 A8 1.96129 0.00042 0.00015 0.00044 0.00059 1.96188 A9 2.00993 0.00096 0.00050 0.00001 0.00051 2.01044 A10 2.12218 -0.00051 -0.00025 -0.00014 -0.00039 2.12179 A11 2.15105 -0.00045 -0.00025 0.00013 -0.00012 2.15093 A12 1.92852 0.00016 0.00007 0.00002 0.00009 1.92861 A13 2.14543 0.00008 0.00008 0.00003 0.00010 2.14554 A14 2.20920 -0.00024 -0.00015 -0.00007 -0.00022 2.20899 A15 1.96762 0.00047 0.00015 0.00055 0.00070 1.96832 A16 1.90533 -0.00026 0.00022 -0.00170 -0.00149 1.90384 A17 1.85411 -0.00020 -0.00034 0.00041 0.00007 1.85418 A18 1.92523 0.00007 -0.00010 0.00184 0.00174 1.92697 A19 1.91341 -0.00021 -0.00008 -0.00078 -0.00086 1.91256 A20 1.89570 0.00011 0.00014 -0.00041 -0.00027 1.89543 A21 1.92172 -0.00040 0.00012 -0.00108 -0.00096 1.92076 A22 1.92152 0.00090 0.00035 0.00337 0.00372 1.92524 A23 1.87057 -0.00031 -0.00036 -0.00052 -0.00088 1.86969 A24 1.90867 -0.00005 0.00020 -0.00045 -0.00025 1.90842 A25 1.91288 0.00062 -0.00002 0.00119 0.00117 1.91405 A26 1.92827 -0.00077 -0.00030 -0.00251 -0.00282 1.92545 A27 1.94383 -0.00018 -0.00005 0.00117 0.00111 1.94494 A28 1.92543 0.00106 0.00049 0.00375 0.00423 1.92967 A29 1.88661 -0.00037 -0.00025 -0.00187 -0.00212 1.88449 A30 1.91232 -0.00044 -0.00005 0.00050 0.00044 1.91276 A31 1.90453 0.00018 -0.00003 -0.00182 -0.00185 1.90268 A32 1.89007 -0.00026 -0.00013 -0.00191 -0.00203 1.88803 A33 1.92142 0.00003 -0.00018 0.00115 0.00097 1.92239 A34 1.92853 0.00004 0.00019 -0.00090 -0.00071 1.92781 A35 1.93052 -0.00006 -0.00005 0.00002 -0.00003 1.93049 A36 1.89783 -0.00002 0.00006 -0.00038 -0.00032 1.89751 A37 1.89450 0.00001 -0.00010 0.00057 0.00047 1.89497 A38 1.89019 0.00000 0.00008 -0.00047 -0.00039 1.88980 A39 1.98181 -0.00045 -0.00006 -0.00080 -0.00087 1.98094 A40 2.13679 -0.00016 -0.00020 0.00060 0.00038 2.13718 A41 2.16443 0.00061 0.00026 0.00008 0.00033 2.16476 A42 1.92800 0.00010 0.00006 -0.00019 -0.00013 1.92787 A43 2.10867 -0.00009 0.00007 -0.00066 -0.00059 2.10808 A44 2.24618 -0.00002 -0.00014 0.00084 0.00070 2.24689 A45 1.99075 -0.00034 -0.00011 -0.00034 -0.00045 1.99030 A46 2.08772 0.00024 0.00004 0.00042 0.00047 2.08819 A47 2.20459 0.00009 0.00006 -0.00008 -0.00002 2.20458 A48 2.11662 -0.00007 0.00009 -0.00067 -0.00059 2.11604 A49 2.09263 0.00015 0.00003 0.00024 0.00026 2.09290 A50 2.07393 -0.00007 -0.00011 0.00043 0.00032 2.07425 A51 2.10910 0.00004 0.00006 -0.00024 -0.00018 2.10892 A52 2.09718 -0.00001 -0.00014 0.00072 0.00058 2.09776 A53 2.07672 -0.00002 0.00007 -0.00046 -0.00039 2.07633 A54 2.09167 0.00001 0.00012 -0.00067 -0.00055 2.09112 A55 2.10110 -0.00001 0.00012 -0.00070 -0.00058 2.10052 A56 2.09037 -0.00000 -0.00024 0.00137 0.00112 2.09150 A57 2.09455 0.00003 0.00010 -0.00047 -0.00037 2.09418 A58 2.09763 -0.00003 0.00015 -0.00091 -0.00076 2.09688 A59 2.09099 -0.00001 -0.00025 0.00138 0.00113 2.09213 A60 2.09226 -0.00000 0.00018 -0.00103 -0.00085 2.09141 A61 2.09056 0.00001 -0.00024 0.00138 0.00114 2.09170 A62 2.10036 -0.00000 0.00006 -0.00035 -0.00029 2.10007 A63 2.10835 0.00004 -0.00000 0.00013 0.00013 2.10848 A64 2.08072 0.00006 -0.00016 0.00114 0.00099 2.08171 A65 2.09409 -0.00010 0.00016 -0.00128 -0.00112 2.09297 A66 2.09931 -0.00013 -0.00016 0.00056 0.00040 2.09971 A67 2.14141 -0.00002 0.00005 -0.00028 -0.00023 2.14118 A68 2.04232 0.00015 0.00011 -0.00019 -0.00009 2.04223 A69 2.09567 -0.00008 -0.00000 -0.00028 -0.00028 2.09539 A70 2.08486 0.00004 -0.00013 0.00085 0.00073 2.08559 A71 2.10264 0.00004 0.00013 -0.00057 -0.00044 2.10220 A72 2.07234 -0.00009 0.00010 -0.00082 -0.00072 2.07162 A73 2.07607 -0.00000 -0.00001 0.00005 0.00004 2.07611 A74 2.13477 0.00009 -0.00009 0.00077 0.00068 2.13545 A75 2.06392 -0.00006 0.00008 -0.00056 -0.00048 2.06343 A76 2.09773 0.00008 -0.00016 0.00118 0.00102 2.09874 A77 2.12154 -0.00003 0.00008 -0.00061 -0.00053 2.12101 A78 2.08210 -0.00003 -0.00001 0.00002 0.00001 2.08211 A79 2.12106 -0.00002 0.00010 -0.00069 -0.00059 2.12047 A80 2.08002 0.00005 -0.00009 0.00067 0.00058 2.08060 A81 2.08427 -0.00004 0.00008 -0.00054 -0.00047 2.08380 A82 2.05131 0.00012 0.00000 0.00031 0.00031 2.05162 A83 2.14759 -0.00008 -0.00008 0.00025 0.00017 2.14776 A84 3.14133 -0.00010 -0.00017 -0.00311 -0.00328 3.13805 A85 3.14174 0.00014 0.00031 0.00356 0.00387 3.14561 D1 -0.00189 0.00009 0.00015 0.00382 0.00396 0.00207 D2 3.12145 -0.00008 -0.00038 -0.00298 -0.00336 3.11809 D3 0.00823 -0.00006 -0.00010 -0.00263 -0.00273 0.00550 D4 -3.10793 -0.00003 0.00012 -0.00233 -0.00221 -3.11014 D5 1.20896 0.00011 -0.00261 0.02124 0.01863 1.22759 D6 -0.89680 -0.00015 -0.00316 0.02033 0.01717 -0.87962 D7 -2.99473 0.00045 -0.00277 0.02175 0.01898 -2.97574 D8 0.00395 -0.00002 0.00003 -0.00108 -0.00105 0.00290 D9 3.10625 0.00002 -0.00002 0.00131 0.00129 3.10754 D10 -0.00527 -0.00001 -0.00010 0.00073 0.00063 -0.00464 D11 -3.13917 0.00005 -0.00028 0.00313 0.00285 -3.13632 D12 -3.10278 -0.00006 -0.00003 -0.00207 -0.00209 -3.10487 D13 0.04651 -0.00001 -0.00020 0.00034 0.00013 0.04664 D14 -1.59234 0.00013 -0.00031 0.00495 0.00464 -1.58770 D15 2.54480 -0.00009 -0.00044 0.00345 0.00301 2.54781 D16 0.50367 0.00002 -0.00054 0.00458 0.00404 0.50770 D17 1.50101 0.00021 -0.00038 0.00797 0.00759 1.50860 D18 -0.64503 -0.00002 -0.00052 0.00647 0.00596 -0.63907 D19 -2.68617 0.00009 -0.00061 0.00760 0.00698 -2.67918 D20 -0.00151 0.00004 0.00005 0.00113 0.00118 -0.00033 D21 3.13283 0.00001 -0.00001 0.00032 0.00031 3.13315 D22 -0.00151 -0.00005 -0.00011 -0.00071 -0.00082 -0.00233 D23 -3.13572 -0.00001 -0.00005 0.00011 0.00006 -3.13566 D24 0.00399 0.00003 0.00012 -0.00004 0.00009 0.00408 D25 3.13755 -0.00003 0.00031 -0.00255 -0.00224 3.13531 D26 -0.00505 -0.00010 -0.00016 -0.00389 -0.00404 -0.00910 D27 -3.12806 0.00009 0.00039 0.00303 0.00342 -3.12465 D28 0.01174 0.00004 0.00008 0.00181 0.00189 0.01364 D29 3.13753 0.00004 -0.00004 0.00225 0.00222 3.13975 D30 0.90462 -0.00045 -0.00348 0.00146 -0.00202 0.90260 D31 3.01809 0.00037 -0.00285 0.00467 0.00182 3.01991 D32 -1.14886 -0.00021 -0.00311 0.00203 -0.00108 -1.14994 D33 3.03953 -0.00040 -0.00317 0.00099 -0.00218 3.03734 D34 -1.13020 0.00042 -0.00253 0.00419 0.00166 -1.12854 D35 0.98604 -0.00016 -0.00280 0.00156 -0.00124 0.98480 D36 -1.15690 -0.00036 -0.00311 0.00113 -0.00197 -1.15888 D37 0.95656 0.00046 -0.00247 0.00433 0.00187 0.95843 D38 3.07280 -0.00012 -0.00273 0.00170 -0.00103 3.07177 D39 -1.04298 0.00011 0.00081 0.00901 0.00981 -1.03317 D40 1.08457 0.00016 0.00105 0.01302 0.01408 1.09865 D41 -3.13501 0.00023 0.00103 0.01174 0.01277 -3.12223 D42 3.12662 0.00007 0.00031 0.00850 0.00881 3.13543 D43 -1.02901 0.00012 0.00055 0.01252 0.01308 -1.01594 D44 1.03459 0.00019 0.00053 0.01124 0.01177 1.04636 D45 1.01973 -0.00020 0.00039 0.00891 0.00930 1.02902 D46 -3.13591 -0.00014 0.00064 0.01293 0.01357 -3.12234 D47 -1.07230 -0.00007 0.00062 0.01164 0.01226 -1.06004 D48 -0.01271 0.00010 -0.00147 -0.02014 -0.02161 -0.03432 D49 -3.13584 -0.00002 -0.00134 -0.02622 -0.02756 3.11979 D50 2.07247 -0.00022 -0.00155 -0.02108 -0.02263 2.04985 D51 -1.05066 -0.00033 -0.00141 -0.02716 -0.02857 -1.07923 D52 -2.10633 -0.00036 -0.00151 -0.02247 -0.02398 -2.13031 D53 1.05372 -0.00048 -0.00137 -0.02855 -0.02992 1.02380 D54 1.00069 0.00045 -0.00015 0.00526 0.00511 1.00580 D55 3.09726 0.00047 -0.00006 0.00495 0.00489 3.10214 D56 -1.09300 0.00046 0.00012 0.00379 0.00392 -1.08909 D57 -1.13444 -0.00047 -0.00070 -0.00060 -0.00131 -1.13575 D58 0.96213 -0.00046 -0.00062 -0.00091 -0.00153 0.96059 D59 3.05505 -0.00047 -0.00043 -0.00207 -0.00250 3.05255 D60 3.08208 -0.00000 -0.00050 0.00249 0.00199 3.08406 D61 -1.10454 0.00001 -0.00042 0.00218 0.00176 -1.10278 D62 0.98838 0.00000 -0.00023 0.00103 0.00079 0.98917 D63 2.36688 -0.00002 -0.00132 0.00420 0.00287 2.36975 D64 -0.79490 -0.00023 -0.00191 -0.00333 -0.00525 -0.80014 D65 -1.77024 0.00016 -0.00109 0.00849 0.00740 -1.76284 D66 1.35117 -0.00005 -0.00168 0.00096 -0.00072 1.35045 D67 0.30539 -0.00003 -0.00123 0.00545 0.00423 0.30962 D68 -2.85639 -0.00023 -0.00182 -0.00207 -0.00389 -2.86028 D69 -0.01293 0.00003 0.00003 0.00110 0.00113 -0.01180 D70 -3.13747 0.00003 0.00016 0.00061 0.00077 -3.13670 D71 3.10067 -0.00001 -0.00020 0.00073 0.00053 3.10121 D72 -0.02387 -0.00000 -0.00007 0.00025 0.00018 -0.02369 D73 2.85801 0.00001 -0.00010 0.00110 0.00099 2.85901 D74 -0.28645 0.00001 -0.00019 0.00154 0.00135 -0.28510 D75 -0.30149 0.00000 -0.00024 0.00160 0.00136 -0.30013 D76 2.83724 0.00000 -0.00033 0.00204 0.00171 2.83895 D77 3.12629 0.00001 -0.00012 0.00092 0.00080 3.12709 D78 -0.03635 0.00001 -0.00030 0.00191 0.00161 -0.03474 D79 -0.01247 0.00001 -0.00003 0.00048 0.00045 -0.01202 D80 3.10808 0.00001 -0.00021 0.00147 0.00126 3.10935 D81 -3.12953 -0.00001 0.00014 -0.00098 -0.00084 -3.13037 D82 0.00472 -0.00001 0.00018 -0.00138 -0.00120 0.00352 D83 0.00927 -0.00001 0.00005 -0.00055 -0.00050 0.00877 D84 -3.13967 -0.00001 0.00010 -0.00096 -0.00086 -3.14053 D85 0.00662 -0.00000 -0.00002 0.00007 0.00005 0.00667 D86 3.13815 -0.00001 -0.00008 0.00025 0.00017 3.13832 D87 -3.11417 -0.00000 0.00016 -0.00092 -0.00077 -3.11494 D88 0.01735 -0.00001 0.00010 -0.00074 -0.00064 0.01671 D89 3.14112 -0.00001 0.00005 -0.00065 -0.00060 3.14052 D90 0.00257 -0.00001 0.00006 -0.00056 -0.00050 0.00206 D91 0.00954 -0.00001 0.00010 -0.00081 -0.00071 0.00882 D92 -3.12902 -0.00000 0.00011 -0.00073 -0.00062 -3.12963 D93 3.13892 0.00001 -0.00003 0.00058 0.00055 3.13947 D94 0.00038 0.00001 -0.00010 0.00087 0.00076 0.00114 D95 -0.00572 0.00001 -0.00004 0.00049 0.00046 -0.00526 D96 3.13892 0.00000 -0.00012 0.00078 0.00067 3.13959 D97 -0.00028 -0.00000 -0.00002 0.00007 0.00005 -0.00023 D98 -3.13447 0.00000 -0.00006 0.00046 0.00040 -3.13407 D99 3.13825 0.00000 0.00006 -0.00022 -0.00016 3.13809 D100 0.00406 0.00001 0.00001 0.00018 0.00019 0.00425 D101 -3.12580 -0.00002 0.00012 -0.00206 -0.00193 -3.12773 D102 0.01185 -0.00007 -0.00022 -0.00181 -0.00203 0.00982 D103 -0.00164 0.00009 -0.00000 0.00368 0.00368 0.00204 D104 3.13601 0.00004 -0.00035 0.00393 0.00358 3.13959 D105 -0.01289 -0.00012 -0.00021 -0.00127 -0.00147 -0.01436 D106 3.12469 0.00004 -0.00012 0.00280 0.00268 3.12736 D107 -3.13659 -0.00023 -0.00007 -0.00717 -0.00724 3.13936 D108 0.00099 -0.00007 0.00002 -0.00310 -0.00309 -0.00210 D109 -3.14068 -0.00004 0.00004 -0.00158 -0.00154 3.14097 D110 0.00118 -0.00005 -0.00001 -0.00183 -0.00184 -0.00066 D111 0.00490 0.00002 0.00039 -0.00183 -0.00144 0.00346 D112 -3.13643 0.00000 0.00034 -0.00208 -0.00174 -3.13817 D113 -3.14128 -0.00003 -0.00004 -0.00110 -0.00114 3.14076 D114 -0.00099 0.00001 -0.00008 0.00062 0.00055 -0.00045 D115 0.00004 -0.00002 0.00001 -0.00084 -0.00084 -0.00079 D116 3.14033 0.00002 -0.00003 0.00088 0.00085 3.14118 D117 -0.00072 0.00004 0.00000 0.00149 0.00149 0.00077 D118 -3.14135 0.00007 0.00003 0.00228 0.00231 -3.13905 D119 -3.14099 0.00000 0.00004 -0.00026 -0.00022 -3.14121 D120 0.00156 0.00003 0.00007 0.00053 0.00060 0.00216 D121 3.13785 0.00016 0.00007 0.00450 0.00458 -3.14076 D122 0.00020 0.00000 -0.00002 0.00052 0.00050 0.00070 D123 -0.00468 0.00013 0.00005 0.00374 0.00378 -0.00090 D124 3.14085 -0.00002 -0.00004 -0.00025 -0.00029 3.14056 Item Value Threshold Converged? Maximum Force 0.001065 0.000002 NO RMS Force 0.000247 0.000001 NO Maximum Displacement 0.123180 0.000006 NO RMS Displacement 0.023870 0.000004 NO Predicted change in Energy=-5.062206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966182 7.952018 6.669980 2 9 0 -2.041060 10.774122 2.803482 3 9 0 2.358394 9.450078 -0.077425 4 8 0 1.092482 8.416543 4.427387 5 7 0 1.133758 11.174455 5.104446 6 7 0 2.120123 10.893236 5.983062 7 7 0 2.749937 12.564486 4.594146 8 7 0 -0.481148 7.378907 6.487969 9 7 0 3.747734 4.242506 12.016148 10 6 0 3.063178 11.751437 5.636057 11 6 0 1.528731 12.168258 4.285217 12 6 0 -0.095458 10.416107 5.110973 13 6 0 -0.048732 9.185786 4.161461 14 6 0 -1.343091 8.325853 4.362124 15 6 0 -1.350733 7.100226 3.439136 16 6 0 -1.464545 7.879984 5.793830 17 6 0 -2.187649 7.266737 8.036485 18 6 0 -0.863431 7.032124 7.766314 19 6 0 2.970469 4.720978 11.295734 20 6 0 0.122554 6.448609 8.686827 21 6 0 -0.115600 6.392861 10.068178 22 6 0 0.812111 5.825592 10.926195 23 6 0 2.009829 5.306080 10.413459 24 6 0 2.263494 5.365497 9.036325 25 6 0 1.326387 5.931975 8.186447 26 6 0 0.054727 9.657490 2.714887 27 6 0 1.173757 9.332477 1.946363 28 6 0 1.270093 9.778041 0.636488 29 6 0 0.283289 10.548755 0.040312 30 6 0 -0.838656 10.878989 0.793744 31 6 0 -0.932202 10.432488 2.102064 32 1 0 4.008715 11.796092 6.159553 33 1 0 0.901264 12.567488 3.500601 34 1 0 0.948127 7.994186 5.294948 35 1 0 -2.206184 8.954961 4.126300 36 1 0 -2.741247 7.054875 8.939896 37 1 0 -1.026405 6.813110 10.482377 38 1 0 0.621291 5.789344 11.993407 39 1 0 3.190810 4.965247 8.640400 40 1 0 1.518046 5.972383 7.120077 41 1 0 1.964434 8.734740 2.382148 42 1 0 0.393990 10.879076 -0.986407 43 1 0 -1.643141 11.476970 0.379813 44 1 0 -0.922415 11.074685 4.840045 45 1 0 -0.240900 10.079515 6.138884 46 1 0 -0.464071 6.488288 3.619062 47 1 0 -2.240083 6.491061 3.620360 48 1 0 -1.354150 7.408294 2.390677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.875441 0.000000 3 F 8.724836 5.422907 0.000000 4 O 4.660231 4.244330 4.792083 0.000000 5 N 5.444676 3.941341 5.596873 2.840103 0.000000 6 N 5.915498 5.238259 6.234499 3.100028 1.350542 7 N 7.632691 5.418998 5.628181 4.469944 2.191947 8 N 2.556751 5.247500 7.446955 2.792668 4.350659 9 N 9.349795 12.690366 13.240226 9.058822 10.131950 10 C 7.201233 5.918773 6.199746 4.057837 2.082830 11 C 6.608178 4.108839 5.206677 3.779668 1.347140 12 C 4.091856 3.039418 5.820144 2.424200 1.444336 13 C 4.040589 2.887264 4.881830 1.401720 2.498460 14 C 2.846116 2.985054 5.888503 2.438135 3.847123 15 C 3.711277 3.791850 5.625445 2.945952 5.054235 16 C 1.740040 4.201260 7.179951 2.948465 4.252054 17 C 1.715535 6.301394 9.553482 5.010679 5.907526 18 C 2.543564 6.326063 8.817647 4.109823 5.313493 19 C 8.190302 11.570407 12.332387 8.022358 9.129782 20 C 3.983491 7.616104 9.529948 4.791279 6.015780 21 C 4.701547 8.699348 10.881199 6.113368 7.004511 22 C 6.075570 9.930106 11.687923 7.001866 7.912430 23 C 6.765746 10.208866 11.285072 6.808051 7.961843 24 C 6.295966 9.307564 9.987655 5.649996 7.104926 25 C 4.980602 7.985137 9.040668 4.512020 6.084359 26 C 5.260921 2.376350 3.625866 2.355747 3.029106 27 C 6.430966 3.626024 2.347959 2.645945 3.656224 28 C 7.594959 4.080659 1.342249 4.031890 4.683076 29 C 7.826532 3.617803 2.350960 4.944446 5.173031 30 C 6.900991 2.344317 3.608580 4.795446 4.749723 31 C 5.581725 1.355827 4.067349 3.683817 3.719275 32 H 7.980390 6.993384 6.864927 4.788127 3.124910 33 H 6.804753 3.515595 4.964247 4.257445 2.137034 34 H 4.149013 4.782331 5.742026 0.975646 3.191373 35 H 2.837921 2.255319 6.225096 3.355853 4.127727 36 H 2.451119 7.209621 10.632752 6.075718 6.833540 37 H 4.426536 8.699689 11.398241 6.612381 7.253260 38 H 6.773921 10.788459 12.732772 8.023020 8.758985 39 H 7.121230 9.756286 9.839060 5.836429 7.435637 40 H 4.922382 7.372715 8.037698 3.661366 5.592137 41 H 6.580967 4.514486 2.591604 2.246008 3.748751 42 H 8.858819 4.505967 2.593678 5.988416 6.142719 43 H 7.330888 2.554703 4.508841 5.764781 5.488610 44 H 4.156524 2.342925 6.130625 3.360924 2.075502 45 H 3.497923 3.853305 6.767202 2.733606 2.039274 46 H 4.208464 4.639013 5.513848 2.606610 5.169098 47 H 3.458583 4.364804 6.601166 3.932527 5.959823 48 H 4.605075 3.459921 4.903406 3.339276 5.266706 6 7 8 9 10 6 N 0.000000 7 N 2.262483 0.000000 8 N 4.401369 6.396617 0.000000 9 N 9.125759 11.195404 7.634215 0.000000 10 C 1.321467 1.358214 5.692716 9.877157 0.000000 11 C 2.204110 1.320523 5.641774 11.291981 2.086393 12 C 2.428372 3.602627 3.357001 10.028206 3.469265 13 C 3.307196 4.408558 2.977319 10.027227 4.294296 14 C 4.605730 5.896840 2.481707 10.058545 5.724748 15 C 5.736317 6.928758 3.182644 10.379117 6.778115 16 C 4.686719 6.414488 1.303831 8.894737 5.959305 17 C 5.993742 8.018454 2.307082 7.759669 7.310662 18 C 5.195168 7.329810 1.378610 6.863374 6.498321 19 C 8.188061 10.318940 6.487901 1.162787 9.025957 20 C 5.572732 7.813907 2.462699 5.393812 6.787817 21 C 6.476111 8.733000 3.731463 4.831559 7.646088 22 C 7.199061 9.447894 4.876798 3.508852 8.256422 23 C 7.131402 9.332557 5.090290 2.592319 8.091708 24 C 6.316556 8.473195 4.252176 3.513321 7.278843 25 C 5.486259 7.676023 2.871520 4.835684 6.586886 26 C 4.058805 4.387072 4.440186 11.378657 4.687070 27 C 4.430182 4.465533 5.213572 11.572975 4.799492 28 C 5.527392 5.061351 6.562203 12.894864 5.666139 29 C 6.229679 5.557422 7.225273 13.971106 6.362907 30 C 5.973575 5.491991 6.693473 13.821008 6.279607 31 C 4.958944 4.930928 5.363205 12.589947 5.494706 32 H 2.100733 2.150686 6.307000 9.561615 1.081704 33 H 3.232854 2.147892 6.144656 12.244275 3.146423 34 H 3.201807 4.962388 1.960790 8.190692 4.325128 35 H 5.091307 6.149040 3.322224 10.950164 6.153521 36 H 6.863585 8.910357 3.350372 7.712303 8.164827 37 H 6.840462 9.055957 4.070962 5.634968 8.037325 38 H 8.026236 10.255864 5.835404 3.488248 9.051258 39 H 6.583986 8.620613 4.893056 3.496884 7.422583 40 H 5.086265 7.166150 2.524807 5.651150 6.163377 41 H 4.201182 4.491872 4.967587 10.778418 4.571173 42 H 7.180058 6.287581 8.299599 14.978588 7.193233 43 H 6.774902 6.184047 7.446738 14.724242 7.060656 44 H 3.255218 3.970660 4.070521 10.953786 4.120264 45 H 2.502169 4.184066 2.733653 9.193591 3.736989 46 H 5.627621 6.942681 3.004018 9.658877 6.649097 47 H 6.631207 7.920547 3.479267 10.554583 7.736871 48 H 6.092670 6.948750 4.189367 11.344653 6.993438 11 12 13 14 15 11 C 0.000000 12 C 2.527825 0.000000 13 C 3.376218 1.554814 0.000000 14 C 4.797640 2.546865 1.566881 0.000000 15 C 5.890002 3.919926 2.562523 1.534317 0.000000 16 C 5.442877 2.961859 2.524732 1.504438 2.483055 17 C 7.204749 4.780629 4.824264 3.916112 4.675871 18 C 6.649839 4.369435 4.277494 3.673190 4.355063 19 C 10.328986 8.949059 8.941360 8.926190 9.276839 20 C 7.352951 5.345587 5.291541 4.937126 5.489393 21 C 8.336767 6.384418 6.534080 6.148353 6.780127 22 C 9.211164 7.464135 7.602208 7.347328 7.896748 23 C 9.212833 7.659044 7.640501 7.548494 7.946919 24 C 8.330094 6.817749 6.610998 6.604493 6.884798 25 C 7.358789 5.620286 5.355254 5.242349 5.573935 26 C 3.307957 2.517794 1.525053 2.537823 3.006569 27 C 3.692953 3.577698 2.534297 3.630939 3.685698 28 C 4.369583 4.721533 3.809921 4.776813 4.679130 29 C 4.710959 5.086517 4.353366 5.124887 5.110224 30 C 4.411022 4.405119 3.851291 4.416593 4.641053 31 C 3.719576 3.123131 2.564353 3.116827 3.614817 32 H 3.130809 4.455122 5.221967 6.626850 7.627287 33 H 1.081073 2.866216 3.574233 4.875533 5.913225 34 H 4.333536 2.643599 1.923130 2.495966 3.086739 35 H 4.929516 2.749490 2.170050 1.093764 2.155002 36 H 8.126834 5.740969 5.884204 4.952396 5.673971 37 H 8.579693 6.534542 6.821980 6.312384 7.056548 38 H 10.046402 8.323975 8.562950 8.278234 8.875970 39 H 8.579831 7.277931 6.954745 7.081920 7.227510 40 H 6.813620 5.136786 4.640491 4.618575 4.801172 41 H 3.949754 3.810070 2.724378 3.876495 3.844371 42 H 5.544334 6.134488 5.437259 6.176016 6.075294 43 H 5.078467 5.089659 4.700269 5.087078 5.347976 44 H 2.740775 1.091322 2.189003 2.821604 4.235838 45 H 3.306134 1.091351 2.178504 2.728925 4.170915 46 H 6.056161 4.217752 2.782660 2.168286 1.092251 47 H 6.846646 4.714587 3.515161 2.172849 1.093100 48 H 5.878567 4.246323 2.828299 2.174544 1.092788 16 17 18 19 20 16 C 0.000000 17 C 2.434841 0.000000 18 C 2.229551 1.371710 0.000000 19 C 7.740776 6.611336 5.700612 0.000000 20 C 3.596824 2.535609 1.469693 4.231043 0.000000 21 C 4.722419 3.030647 2.503295 3.718320 1.402839 22 C 5.978700 4.407480 3.774653 2.452598 2.424543 23 C 6.327498 5.207015 4.271092 1.429539 2.801507 24 C 5.543888 4.942374 3.764071 2.453599 2.424646 25 C 4.160368 3.761984 2.486391 3.719836 1.402322 26 C 3.866214 6.250069 5.766497 10.319963 6.779793 27 C 4.886039 7.256440 6.581306 10.578508 7.406455 28 C 6.138326 8.545325 7.932616 11.919928 8.786917 29 C 6.578771 8.989770 8.565791 12.956405 9.570750 30 C 5.864012 8.205209 7.963399 12.756266 9.102360 31 C 4.519713 6.842184 6.606886 11.505466 7.768070 32 H 6.739898 7.901447 7.001063 8.804291 7.077071 33 H 5.729629 7.629783 7.207684 11.252263 8.058784 34 H 2.466356 4.228274 3.211691 7.128337 3.817751 35 H 2.118079 4.259107 4.330126 9.804342 5.701160 36 H 3.494067 1.080513 2.214499 6.604600 2.938189 37 H 4.828319 2.745296 2.729749 4.584055 2.162630 38 H 6.867040 5.072481 4.649432 2.673348 3.408349 39 H 6.186355 5.881274 4.633883 2.675634 3.408331 40 H 3.780704 4.030798 2.685536 4.594742 2.151487 41 H 4.912034 7.167032 6.315454 9.827228 6.954703 42 H 7.643319 10.056164 9.643146 13.978963 10.643034 43 H 6.502445 8.754838 8.655923 13.641340 9.869578 44 H 3.377828 5.130158 4.990875 9.859008 6.106576 45 H 2.540532 3.911834 3.510366 8.100612 4.450572 46 H 2.769005 4.805240 4.201779 8.593645 5.101759 47 H 2.693426 4.484036 4.401915 9.444279 5.590433 48 H 3.437460 5.708757 5.411080 10.257877 6.537825 21 22 23 24 25 21 C 0.000000 22 C 1.385148 0.000000 23 C 2.412004 1.402612 0.000000 24 C 2.789316 2.426892 1.401561 0.000000 25 C 2.415089 2.789626 2.412140 1.386131 0.000000 26 C 8.047218 9.093000 9.056777 7.953643 6.740516 27 C 8.733136 9.647093 9.412895 8.197074 7.108119 28 C 10.116144 11.032210 10.776585 9.540160 8.473327 29 C 10.862259 11.878146 11.750266 10.569561 9.421371 30 C 10.327792 11.442396 11.476502 10.390480 9.154913 31 C 8.969080 10.106008 10.198769 9.163561 7.897820 32 H 7.841061 8.281668 8.013209 7.257697 6.759515 33 H 9.071554 10.029983 10.086851 9.185237 8.134366 34 H 5.145822 6.035913 5.878119 4.757951 3.571633 35 H 6.800060 8.071036 8.403420 7.547888 6.172706 36 H 2.933480 4.252396 5.272798 5.283060 4.286518 37 H 1.085236 2.133614 3.390370 3.874285 3.403429 38 H 2.147964 1.084744 2.158198 3.408931 3.874332 39 H 3.874142 3.409290 2.157457 1.084837 2.148653 40 H 3.396601 3.873812 3.395905 2.143830 1.084210 41 H 8.299759 9.098996 8.732681 7.464537 6.477074 42 H 11.941091 12.946915 12.791644 11.590934 10.463481 43 H 11.047442 12.214438 12.332807 11.293675 10.025398 44 H 7.064262 8.222091 8.540363 7.768758 6.534752 45 H 5.389478 6.490226 6.791425 6.073641 4.883748 46 H 6.459229 7.447281 7.326775 6.168226 4.937230 47 H 6.789509 7.945688 8.100131 7.133146 5.820777 48 H 7.842776 8.947217 8.949899 7.837411 6.554064 26 27 28 29 30 26 C 0.000000 27 C 1.395884 0.000000 28 C 2.410682 1.386932 0.000000 29 C 2.828417 2.430081 1.386798 0.000000 30 C 2.445605 2.787479 2.384038 1.391213 0.000000 31 C 1.396496 2.381036 2.725127 2.396197 1.385574 32 H 5.663335 5.644232 6.486665 7.271847 7.289032 33 H 3.130824 3.599335 4.014997 4.053490 3.633928 34 H 3.197102 3.613164 4.998704 5.880394 5.636978 35 H 2.756330 4.039635 4.994072 5.043110 4.083865 36 H 7.303548 8.332121 9.615251 10.027842 9.198016 37 H 8.342258 9.167959 10.535951 11.167232 10.508865 38 H 10.068490 10.667807 12.054470 12.870226 12.388236 39 H 8.183146 8.243260 9.534922 10.657896 10.619744 40 H 5.926805 6.178680 7.522063 8.520028 8.345737 41 H 2.146896 1.082759 2.148933 3.406038 3.870161 42 H 3.912409 3.406045 2.147935 1.084213 2.165260 43 H 3.412599 3.871414 3.382185 2.165174 1.084489 44 H 2.734875 3.975251 4.915106 4.976722 4.051897 45 H 3.462551 4.487377 5.714048 6.139018 5.437554 46 H 3.336244 3.683722 4.767131 5.463825 5.234596 47 H 4.014015 4.746601 5.659423 5.970681 5.404413 48 H 2.673749 3.207836 3.947091 4.250637 3.855082 31 32 33 34 35 31 C 0.000000 32 H 6.537224 0.000000 33 H 3.142568 4.161890 0.000000 34 H 4.435703 4.956736 4.912939 0.000000 35 H 2.811343 7.129594 4.806047 3.498358 0.000000 36 H 7.838167 8.704679 8.558196 5.270620 5.202627 37 H 9.128988 8.298757 9.250621 5.674782 6.810222 38 H 11.036793 9.032692 10.869654 7.059569 8.939078 39 H 9.467830 7.313276 9.457992 5.039459 8.088416 40 H 7.146797 6.406373 7.548273 2.782731 5.632793 41 H 3.369168 5.274443 4.131734 3.172649 4.525994 42 H 3.390705 8.060515 4.820924 6.934340 6.050033 43 H 2.136007 8.090161 4.171636 6.557668 4.551232 44 H 2.812304 5.155344 2.710789 3.632538 2.578900 45 H 4.110767 4.583262 3.801984 2.544526 3.029432 46 H 4.251722 7.391393 6.231761 2.659064 3.062144 47 H 4.421609 8.581278 6.841446 3.902347 2.515538 48 H 3.067097 7.887808 5.738999 3.752138 2.475991 36 37 38 39 40 36 H 0.000000 37 H 2.319133 0.000000 38 H 4.715099 2.458904 0.000000 39 H 6.296471 4.959071 4.303977 0.000000 40 H 4.756585 4.299548 4.958530 2.474640 0.000000 41 H 8.244358 8.845988 10.141779 7.408022 5.502531 42 H 11.089892 12.250821 13.943909 11.639200 9.542233 43 H 9.697205 11.144226 13.128302 11.576136 9.258766 44 H 6.022939 7.071616 9.027095 8.287735 6.098186 45 H 4.821395 5.491116 7.309198 6.647552 4.574403 46 H 5.815310 6.893971 8.473264 6.394658 4.056113 47 H 5.372757 6.975959 8.876248 7.551392 5.161452 48 H 6.703821 8.120177 9.936589 8.104578 5.716518 41 42 43 44 45 41 H 0.000000 42 H 4.290878 0.000000 43 H 4.954167 2.524666 0.000000 44 H 4.455389 5.976514 4.535962 0.000000 45 H 4.559055 7.198066 6.089832 1.772514 0.000000 46 H 3.531874 6.420718 6.063818 4.768219 4.392746 47 H 4.923944 6.885879 5.976352 4.922752 4.818371 48 H 3.573868 5.148496 4.547660 4.430375 4.735378 46 47 48 46 H 0.000000 47 H 1.776015 0.000000 48 H 1.774143 1.771529 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2312652 0.0723245 0.0652732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.4756769721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.011806 0.002650 -0.004183 Rot= 1.000000 -0.000087 0.000259 -0.000219 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. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1282 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1331 703. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19793384 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004856 0.000262787 -0.000103229 2 9 0.000067268 0.000583478 0.000101758 3 9 -0.000233837 0.000050242 0.000118513 4 8 -0.000276412 -0.000123115 0.000392936 5 7 0.000507594 -0.000199378 0.000559027 6 7 -0.000206183 -0.000642861 0.000415461 7 7 -0.000221324 0.000262866 -0.000364243 8 7 0.000013016 -0.000020920 -0.000273347 9 7 -0.000065198 0.000132362 -0.000191157 10 6 -0.001135009 0.000064432 -0.000638176 11 6 0.000702701 0.000340025 0.000226657 12 6 0.000579512 0.000016310 -0.000221704 13 6 -0.000377281 -0.000124750 -0.000006386 14 6 0.000076591 0.000035585 0.000298636 15 6 0.000044491 -0.000005776 0.000098540 16 6 -0.000173600 -0.000317550 0.000000099 17 6 0.000016734 -0.000062726 -0.000132674 18 6 0.000288938 -0.000080045 -0.000026297 19 6 0.000131470 -0.000269030 0.000419850 20 6 0.000157699 -0.000029337 -0.000000980 21 6 0.000153184 -0.000107297 -0.000316802 22 6 0.000194493 -0.000053842 -0.000271511 23 6 0.000042102 0.000057570 -0.000056121 24 6 -0.000276714 0.000077549 0.000253647 25 6 -0.000304635 0.000122702 0.000114305 26 6 -0.000161869 -0.000438676 -0.000189374 27 6 0.000019176 0.000100067 0.000175676 28 6 0.000167893 0.000032669 -0.000088351 29 6 0.000119391 -0.000082367 -0.000042998 30 6 -0.000002940 -0.000023882 0.000094884 31 6 0.000034677 -0.000001604 -0.000076255 32 1 -0.000109339 -0.000021426 -0.000055200 33 1 0.000089750 0.000055847 -0.000125039 34 1 0.000128357 0.000340008 0.000057957 35 1 0.000127215 -0.000124776 0.000089295 36 1 0.000032648 -0.000001412 -0.000061001 37 1 -0.000046093 0.000054344 -0.000039280 38 1 0.000115422 -0.000045294 0.000004741 39 1 -0.000001529 0.000006793 0.000107215 40 1 -0.000068399 0.000050632 0.000009452 41 1 0.000005460 -0.000008875 0.000032869 42 1 0.000029908 -0.000012861 0.000040166 43 1 -0.000029226 -0.000003503 0.000025892 44 1 -0.000218370 0.000224850 -0.000315247 45 1 0.000081529 -0.000010572 0.000022916 46 1 -0.000029482 0.000003526 -0.000081436 47 1 -0.000061071 -0.000076848 -0.000001134 48 1 0.000076146 0.000014082 0.000017450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135009 RMS 0.000225412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938794 RMS 0.000215751 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 9.81D-06 DEPred=-5.06D-05 R=-1.94D-01 Trust test=-1.94D-01 RLast= 8.45D-02 DXMaxT set to 1.66D-01 ITU= -1 1 0 Eigenvalues --- 0.00204 0.00275 0.00313 0.00646 0.00780 Eigenvalues --- 0.01065 0.01165 0.01247 0.01399 0.01540 Eigenvalues --- 0.01690 0.01702 0.01706 0.01756 0.01791 Eigenvalues --- 0.01997 0.02064 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02173 0.02174 0.02174 0.02202 Eigenvalues --- 0.02204 0.02210 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02260 0.02261 0.02345 0.02455 Eigenvalues --- 0.02507 0.02542 0.02644 0.04167 0.04465 Eigenvalues --- 0.04763 0.05382 0.05389 0.05561 0.05610 Eigenvalues --- 0.05831 0.06437 0.07231 0.09575 0.12644 Eigenvalues --- 0.14973 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16058 0.16598 Eigenvalues --- 0.17342 0.17680 0.19409 0.21933 0.22065 Eigenvalues --- 0.22327 0.22651 0.23283 0.23516 0.23666 Eigenvalues --- 0.23730 0.24386 0.24631 0.24865 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25905 0.27051 0.27771 0.29016 0.29143 Eigenvalues --- 0.30403 0.31446 0.33156 0.33597 0.34407 Eigenvalues --- 0.34483 0.34514 0.34569 0.34691 0.34786 Eigenvalues --- 0.35329 0.35414 0.35417 0.35449 0.35485 Eigenvalues --- 0.35500 0.35664 0.35787 0.35834 0.35907 Eigenvalues --- 0.36015 0.38698 0.41027 0.41596 0.42340 Eigenvalues --- 0.42861 0.43035 0.44669 0.45367 0.45839 Eigenvalues --- 0.46623 0.46633 0.46809 0.46889 0.47455 Eigenvalues --- 0.47700 0.48021 0.48198 0.48945 0.51615 Eigenvalues --- 0.52109 0.53612 0.54157 0.56260 0.59335 Eigenvalues --- 0.62549 0.64093 1.26138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.06468257D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40989 0.84299 -0.25289 Iteration 1 RMS(Cart)= 0.03120301 RMS(Int)= 0.00011216 Iteration 2 RMS(Cart)= 0.00028493 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28820 -0.00022 0.00052 -0.00079 -0.00027 3.28793 R2 3.24189 0.00015 -0.00006 0.00022 0.00016 3.24205 R3 2.56214 0.00014 0.00007 0.00001 0.00008 2.56222 R4 2.53648 -0.00027 -0.00038 0.00027 -0.00010 2.53638 R5 2.64887 -0.00015 -0.00029 0.00021 -0.00009 2.64878 R6 1.84370 -0.00011 -0.00070 0.00078 0.00008 1.84378 R7 2.55216 -0.00063 0.00036 -0.00075 -0.00039 2.55176 R8 2.54573 0.00045 -0.00000 0.00029 0.00029 2.54601 R9 2.72940 -0.00039 -0.00038 0.00016 -0.00023 2.72917 R10 2.49721 -0.00003 0.00001 -0.00003 -0.00003 2.49718 R11 2.56665 -0.00004 -0.00003 -0.00000 -0.00004 2.56662 R12 2.49543 -0.00094 0.00013 -0.00063 -0.00050 2.49492 R13 2.46388 -0.00010 -0.00033 0.00036 0.00003 2.46391 R14 2.60520 -0.00022 -0.00012 0.00003 -0.00009 2.60510 R15 2.19735 -0.00022 -0.00002 -0.00002 -0.00005 2.19730 R16 2.04412 -0.00012 0.00011 -0.00023 -0.00012 2.04400 R17 2.04293 0.00006 0.00007 -0.00004 0.00003 2.04296 R18 2.93817 -0.00024 -0.00015 -0.00001 -0.00016 2.93801 R19 2.06230 0.00038 0.00010 0.00016 0.00026 2.06256 R20 2.06236 0.00001 0.00016 -0.00017 -0.00001 2.06234 R21 2.96098 -0.00018 -0.00106 0.00122 0.00016 2.96113 R22 2.88193 -0.00012 0.00063 -0.00091 -0.00029 2.88165 R23 2.89944 0.00003 -0.00005 0.00009 0.00004 2.89947 R24 2.84298 -0.00049 -0.00083 0.00069 -0.00014 2.84284 R25 2.06691 -0.00019 -0.00012 0.00004 -0.00007 2.06684 R26 2.06405 -0.00004 0.00002 -0.00006 -0.00004 2.06401 R27 2.06566 0.00009 -0.00005 0.00015 0.00009 2.06575 R28 2.06507 -0.00001 0.00003 -0.00004 -0.00002 2.06505 R29 2.59216 0.00013 0.00017 -0.00016 0.00001 2.59217 R30 2.04187 -0.00007 0.00004 -0.00010 -0.00006 2.04181 R31 2.77732 0.00005 -0.00012 0.00018 0.00006 2.77738 R32 2.70144 0.00024 -0.00003 0.00021 0.00018 2.70161 R33 2.65098 -0.00028 0.00001 -0.00020 -0.00019 2.65079 R34 2.65000 -0.00042 0.00003 -0.00029 -0.00026 2.64974 R35 2.61755 0.00013 -0.00009 0.00018 0.00009 2.61764 R36 2.05080 0.00004 0.00004 -0.00000 0.00003 2.05083 R37 2.65055 -0.00035 0.00010 -0.00033 -0.00024 2.65032 R38 2.04987 -0.00001 0.00004 -0.00006 -0.00002 2.04985 R39 2.64857 -0.00024 0.00006 -0.00022 -0.00017 2.64840 R40 2.61941 0.00016 -0.00011 0.00022 0.00011 2.61952 R41 2.05005 -0.00004 0.00006 -0.00010 -0.00004 2.05000 R42 2.04886 -0.00002 0.00002 -0.00004 -0.00002 2.04884 R43 2.63784 -0.00014 0.00015 -0.00028 -0.00013 2.63771 R44 2.63900 0.00018 0.00005 0.00002 0.00007 2.63907 R45 2.62092 -0.00008 0.00011 -0.00018 -0.00007 2.62085 R46 2.04612 0.00002 -0.00005 0.00007 0.00003 2.04615 R47 2.62067 -0.00014 0.00004 -0.00012 -0.00008 2.62059 R48 2.62901 0.00008 -0.00009 0.00015 0.00007 2.62908 R49 2.04887 -0.00004 0.00002 -0.00006 -0.00003 2.04883 R50 2.61836 -0.00007 -0.00002 -0.00001 -0.00003 2.61832 R51 2.04939 0.00001 0.00000 0.00000 0.00001 2.04940 A1 1.56370 -0.00030 -0.00039 0.00021 -0.00018 1.56352 A2 1.86064 -0.00007 0.00046 -0.00056 -0.00010 1.86054 A3 1.91251 0.00041 -0.00069 0.00131 0.00062 1.91313 A4 2.10517 -0.00020 0.00010 -0.00044 -0.00033 2.10483 A5 2.26479 -0.00021 0.00054 -0.00080 -0.00026 2.26453 A6 1.78764 -0.00088 0.00129 -0.00257 -0.00128 1.78636 A7 1.78557 -0.00055 0.00111 -0.00206 -0.00095 1.78462 A8 1.96188 -0.00002 -0.00070 0.00088 0.00018 1.96206 A9 2.01044 0.00090 -0.00148 0.00290 0.00143 2.01186 A10 2.12179 -0.00047 0.00081 -0.00156 -0.00075 2.12104 A11 2.15093 -0.00044 0.00067 -0.00134 -0.00067 2.15025 A12 1.92861 0.00011 -0.00023 0.00041 0.00018 1.92879 A13 2.14554 0.00008 -0.00024 0.00047 0.00023 2.14577 A14 2.20899 -0.00019 0.00048 -0.00089 -0.00041 2.20857 A15 1.96832 0.00034 -0.00077 0.00132 0.00055 1.96887 A16 1.90384 -0.00011 0.00037 -0.00064 -0.00027 1.90357 A17 1.85418 -0.00012 0.00075 -0.00109 -0.00033 1.85385 A18 1.92697 -0.00020 -0.00079 0.00057 -0.00022 1.92674 A19 1.91256 -0.00004 0.00069 -0.00080 -0.00011 1.91245 A20 1.89543 0.00014 -0.00018 0.00057 0.00039 1.89582 A21 1.92076 0.00003 0.00028 -0.00055 -0.00027 1.92049 A22 1.92524 -0.00040 -0.00302 0.00328 0.00025 1.92550 A23 1.86969 0.00016 0.00137 -0.00175 -0.00039 1.86930 A24 1.90842 0.00037 -0.00032 0.00107 0.00076 1.90917 A25 1.91405 -0.00049 -0.00065 0.00021 -0.00044 1.91361 A26 1.92545 0.00032 0.00238 -0.00232 0.00006 1.92551 A27 1.94494 0.00015 -0.00054 0.00042 -0.00011 1.94483 A28 1.92967 -0.00016 -0.00366 0.00416 0.00051 1.93017 A29 1.88449 0.00002 0.00183 -0.00195 -0.00012 1.88437 A30 1.91276 -0.00025 -0.00015 -0.00058 -0.00072 1.91204 A31 1.90268 -0.00005 0.00117 -0.00138 -0.00021 1.90247 A32 1.88803 0.00030 0.00150 -0.00080 0.00069 1.88873 A33 1.92239 0.00008 -0.00015 0.00024 0.00008 1.92247 A34 1.92781 0.00005 -0.00003 0.00022 0.00019 1.92801 A35 1.93049 -0.00006 0.00014 -0.00030 -0.00016 1.93032 A36 1.89751 -0.00004 0.00004 -0.00003 0.00001 1.89752 A37 1.89497 -0.00006 -0.00004 -0.00015 -0.00019 1.89478 A38 1.88980 0.00002 0.00005 0.00002 0.00007 1.88987 A39 1.98094 0.00032 0.00066 -0.00057 0.00009 1.98103 A40 2.13718 0.00050 0.00026 0.00006 0.00033 2.13750 A41 2.16476 -0.00082 -0.00080 0.00032 -0.00047 2.16430 A42 1.92787 0.00020 -0.00007 0.00033 0.00026 1.92813 A43 2.10808 -0.00010 0.00017 -0.00029 -0.00012 2.10796 A44 2.24689 -0.00010 -0.00008 -0.00005 -0.00014 2.24675 A45 1.99030 -0.00020 0.00051 -0.00087 -0.00036 1.98994 A46 2.08819 0.00013 -0.00037 0.00060 0.00023 2.08842 A47 2.20458 0.00008 -0.00014 0.00026 0.00013 2.20470 A48 2.11604 0.00006 0.00014 -0.00009 0.00006 2.11609 A49 2.09290 0.00010 -0.00022 0.00038 0.00016 2.09306 A50 2.07425 -0.00017 0.00007 -0.00030 -0.00022 2.07403 A51 2.10892 0.00011 -0.00004 0.00018 0.00014 2.10906 A52 2.09776 -0.00012 -0.00003 -0.00016 -0.00019 2.09757 A53 2.07633 0.00001 0.00007 -0.00002 0.00005 2.07638 A54 2.09112 0.00012 0.00004 0.00011 0.00015 2.09127 A55 2.10052 0.00007 0.00005 0.00010 0.00015 2.10067 A56 2.09150 -0.00019 -0.00009 -0.00021 -0.00030 2.09120 A57 2.09418 0.00009 -0.00002 0.00014 0.00012 2.09430 A58 2.09688 0.00020 0.00009 0.00013 0.00022 2.09710 A59 2.09213 -0.00029 -0.00007 -0.00027 -0.00034 2.09179 A60 2.09141 0.00019 0.00007 0.00016 0.00024 2.09164 A61 2.09170 -0.00020 -0.00010 -0.00020 -0.00029 2.09141 A62 2.10007 0.00000 0.00003 0.00003 0.00006 2.10013 A63 2.10848 0.00003 -0.00007 0.00011 0.00004 2.10852 A64 2.08171 -0.00010 -0.00021 0.00008 -0.00013 2.08157 A65 2.09297 0.00007 0.00028 -0.00019 0.00009 2.09306 A66 2.09971 -0.00055 0.00013 -0.00075 -0.00061 2.09910 A67 2.14118 0.00050 0.00002 0.00043 0.00046 2.14163 A68 2.04223 0.00005 -0.00019 0.00032 0.00013 2.04236 A69 2.09539 0.00003 0.00017 -0.00019 -0.00001 2.09537 A70 2.08559 -0.00004 -0.00013 0.00008 -0.00006 2.08553 A71 2.10220 0.00001 -0.00004 0.00011 0.00008 2.10228 A72 2.07162 0.00002 0.00018 -0.00017 0.00002 2.07164 A73 2.07611 -0.00002 -0.00000 -0.00002 -0.00002 2.07609 A74 2.13545 0.00000 -0.00018 0.00018 0.00000 2.13545 A75 2.06343 0.00000 0.00010 -0.00010 -0.00000 2.06343 A76 2.09874 -0.00003 -0.00022 0.00018 -0.00004 2.09870 A77 2.12101 0.00003 0.00013 -0.00009 0.00004 2.12105 A78 2.08211 0.00005 0.00001 0.00004 0.00005 2.08216 A79 2.12047 0.00002 0.00010 -0.00007 0.00003 2.12051 A80 2.08060 -0.00006 -0.00012 0.00003 -0.00009 2.08051 A81 2.08380 0.00031 0.00009 0.00018 0.00028 2.08408 A82 2.05162 -0.00017 -0.00019 0.00007 -0.00011 2.05150 A83 2.14776 -0.00014 0.00009 -0.00026 -0.00016 2.14760 A84 3.13805 0.00018 0.00235 -0.00048 0.00187 3.13991 A85 3.14561 -0.00012 -0.00301 0.00224 -0.00077 3.14484 D1 0.00207 -0.00007 -0.00269 0.00263 -0.00006 0.00201 D2 3.11809 -0.00011 0.00289 -0.00504 -0.00216 3.11593 D3 0.00550 0.00006 0.00184 -0.00155 0.00029 0.00579 D4 -3.11014 0.00002 0.00103 -0.00095 0.00009 -3.11005 D5 1.22759 0.00003 -0.00484 0.00282 -0.00203 1.22557 D6 -0.87962 -0.00019 -0.00268 -0.00027 -0.00295 -0.88258 D7 -2.97574 -0.00045 -0.00466 0.00173 -0.00293 -2.97867 D8 0.00290 0.00004 0.00054 -0.00036 0.00018 0.00308 D9 3.10754 0.00005 -0.00071 0.00149 0.00078 3.10832 D10 -0.00464 -0.00003 -0.00012 -0.00013 -0.00025 -0.00490 D11 -3.13632 -0.00004 -0.00101 0.00082 -0.00020 -3.13651 D12 -3.10487 -0.00005 0.00130 -0.00222 -0.00092 -3.10579 D13 0.04664 -0.00006 0.00041 -0.00127 -0.00086 0.04578 D14 -1.58770 -0.00006 -0.00200 0.00222 0.00022 -1.58747 D15 2.54781 0.00004 -0.00073 0.00106 0.00033 2.54814 D16 0.50770 0.00001 -0.00111 0.00130 0.00019 0.50789 D17 1.50860 -0.00003 -0.00357 0.00454 0.00097 1.50957 D18 -0.63907 0.00008 -0.00230 0.00338 0.00108 -0.63800 D19 -2.67918 0.00004 -0.00268 0.00362 0.00094 -2.67824 D20 -0.00033 -0.00003 -0.00081 0.00075 -0.00006 -0.00039 D21 3.13315 0.00000 -0.00016 0.00021 0.00005 3.13320 D22 -0.00233 0.00001 0.00074 -0.00082 -0.00008 -0.00241 D23 -3.13566 -0.00002 0.00008 -0.00028 -0.00020 -3.13586 D24 0.00408 0.00001 -0.00034 0.00053 0.00019 0.00427 D25 3.13531 0.00002 0.00059 -0.00045 0.00014 3.13545 D26 -0.00910 0.00005 0.00276 -0.00295 -0.00019 -0.00929 D27 -3.12465 0.00008 -0.00293 0.00486 0.00193 -3.12272 D28 0.01364 -0.00001 -0.00131 0.00174 0.00042 0.01406 D29 3.13975 -0.00002 -0.00122 0.00136 0.00014 3.13989 D30 0.90260 0.00008 0.00942 -0.01241 -0.00300 0.89961 D31 3.01991 -0.00016 0.00565 -0.00802 -0.00237 3.01754 D32 -1.14994 0.00016 0.00797 -0.01008 -0.00210 -1.15204 D33 3.03734 0.00003 0.00878 -0.01190 -0.00313 3.03422 D34 -1.12854 -0.00021 0.00501 -0.00751 -0.00250 -1.13104 D35 0.98480 0.00010 0.00734 -0.00956 -0.00223 0.98257 D36 -1.15888 0.00005 0.00850 -0.01135 -0.00285 -1.16173 D37 0.95843 -0.00019 0.00473 -0.00696 -0.00223 0.95620 D38 3.07177 0.00012 0.00706 -0.00901 -0.00196 3.06981 D39 -1.03317 -0.00018 -0.00769 -0.01490 -0.02259 -1.05576 D40 1.09865 -0.00051 -0.01080 -0.01244 -0.02324 1.07541 D41 -3.12223 -0.00023 -0.00997 -0.01221 -0.02218 3.13877 D42 3.13543 -0.00020 -0.00592 -0.01698 -0.02290 3.11253 D43 -1.01594 -0.00053 -0.00903 -0.01452 -0.02355 -1.03948 D44 1.04636 -0.00025 -0.00820 -0.01429 -0.02249 1.02387 D45 1.02902 -0.00003 -0.00641 -0.01647 -0.02288 1.00614 D46 -3.12234 -0.00036 -0.00952 -0.01401 -0.02353 3.13732 D47 -1.06004 -0.00008 -0.00869 -0.01378 -0.02247 -1.08251 D48 -0.03432 0.00022 0.01623 -0.00466 0.01157 -0.02275 D49 3.11979 0.00042 0.01942 -0.00533 0.01409 3.13387 D50 2.04985 0.00008 0.01700 -0.00623 0.01078 2.06062 D51 -1.07923 0.00028 0.02019 -0.00690 0.01329 -1.06594 D52 -2.13031 0.00042 0.01770 -0.00624 0.01147 -2.11884 D53 1.02380 0.00062 0.02089 -0.00691 0.01398 1.03778 D54 1.00580 -0.00014 -0.00267 0.00295 0.00029 1.00609 D55 3.10214 -0.00011 -0.00273 0.00320 0.00047 3.10262 D56 -1.08909 -0.00009 -0.00260 0.00318 0.00058 -1.08851 D57 -1.13575 0.00013 0.00243 -0.00221 0.00022 -1.13553 D58 0.96059 0.00016 0.00237 -0.00196 0.00041 0.96100 D59 3.05255 0.00018 0.00250 -0.00198 0.00051 3.05306 D60 3.08406 -0.00006 0.00002 -0.00009 -0.00007 3.08399 D61 -1.10278 -0.00002 -0.00005 0.00016 0.00011 -1.10267 D62 0.98917 -0.00000 0.00008 0.00014 0.00022 0.98939 D63 2.36975 -0.00002 0.00143 -0.00429 -0.00286 2.36689 D64 -0.80014 -0.00005 0.00762 -0.01279 -0.00517 -0.80531 D65 -1.76284 -0.00010 -0.00180 -0.00135 -0.00315 -1.76599 D66 1.35045 -0.00013 0.00439 -0.00986 -0.00546 1.34499 D67 0.30962 -0.00013 0.00041 -0.00382 -0.00342 0.30620 D68 -2.86028 -0.00016 0.00660 -0.01232 -0.00573 -2.86601 D69 -0.01180 -0.00004 -0.00074 0.00028 -0.00046 -0.01226 D70 -3.13670 -0.00004 -0.00084 0.00069 -0.00015 -3.13685 D71 3.10121 -0.00000 0.00015 -0.00039 -0.00023 3.10097 D72 -0.02369 0.00000 0.00005 0.00002 0.00007 -0.02362 D73 2.85901 0.00002 -0.00035 0.00083 0.00048 2.85949 D74 -0.28510 0.00002 -0.00035 0.00074 0.00039 -0.28471 D75 -0.30013 0.00001 -0.00023 0.00039 0.00016 -0.29997 D76 2.83895 0.00001 -0.00023 0.00029 0.00006 2.83901 D77 3.12709 -0.00000 -0.00020 0.00018 -0.00002 3.12707 D78 -0.03474 -0.00002 -0.00025 0.00003 -0.00022 -0.03495 D79 -0.01202 0.00000 -0.00020 0.00027 0.00008 -0.01194 D80 3.10935 -0.00001 -0.00025 0.00013 -0.00013 3.10922 D81 -3.13037 0.00001 0.00018 -0.00010 0.00007 -3.13030 D82 0.00352 0.00001 0.00028 -0.00014 0.00014 0.00366 D83 0.00877 0.00000 0.00018 -0.00019 -0.00002 0.00875 D84 -3.14053 0.00001 0.00028 -0.00023 0.00005 -3.14048 D85 0.00667 -0.00001 0.00003 -0.00012 -0.00009 0.00658 D86 3.13832 -0.00001 0.00008 -0.00022 -0.00014 3.13817 D87 -3.11494 0.00001 0.00009 0.00002 0.00011 -3.11483 D88 0.01671 0.00001 0.00014 -0.00008 0.00006 0.01677 D89 3.14052 0.00001 0.00024 -0.00022 0.00002 3.14054 D90 0.00206 0.00001 0.00016 -0.00010 0.00005 0.00212 D91 0.00882 0.00001 0.00019 -0.00012 0.00007 0.00889 D92 -3.12963 0.00001 0.00011 -0.00000 0.00010 -3.12953 D93 3.13947 -0.00000 -0.00026 0.00030 0.00003 3.13951 D94 0.00114 -0.00001 -0.00020 0.00010 -0.00010 0.00103 D95 -0.00526 -0.00000 -0.00018 0.00018 0.00000 -0.00526 D96 3.13959 -0.00001 -0.00012 -0.00001 -0.00013 3.13946 D97 -0.00023 -0.00000 0.00001 -0.00003 -0.00002 -0.00025 D98 -3.13407 -0.00001 -0.00009 0.00000 -0.00009 -3.13416 D99 3.13809 0.00001 -0.00005 0.00017 0.00012 3.13820 D100 0.00425 0.00000 -0.00015 0.00020 0.00005 0.00430 D101 -3.12773 0.00004 0.00085 -0.00003 0.00081 -3.12691 D102 0.00982 0.00010 0.00173 -0.00056 0.00117 0.01099 D103 0.00204 -0.00015 -0.00216 0.00060 -0.00156 0.00048 D104 3.13959 -0.00009 -0.00128 0.00008 -0.00120 3.13838 D105 -0.01436 0.00023 0.00135 0.00004 0.00139 -0.01297 D106 3.12736 -0.00007 -0.00130 0.00032 -0.00098 3.12638 D107 3.13936 0.00043 0.00444 -0.00060 0.00384 -3.13999 D108 -0.00210 0.00013 0.00178 -0.00032 0.00146 -0.00064 D109 3.14097 0.00007 0.00081 -0.00015 0.00067 -3.14155 D110 -0.00066 0.00006 0.00110 -0.00052 0.00058 -0.00008 D111 0.00346 0.00001 -0.00007 0.00038 0.00031 0.00376 D112 -3.13817 0.00000 0.00022 0.00000 0.00022 -3.13795 D113 3.14076 0.00005 0.00077 -0.00026 0.00051 3.14127 D114 -0.00045 -0.00004 -0.00014 -0.00021 -0.00034 -0.00079 D115 -0.00079 0.00006 0.00048 0.00012 0.00060 -0.00020 D116 3.14118 -0.00003 -0.00043 0.00017 -0.00026 3.14092 D117 0.00077 -0.00008 -0.00089 0.00017 -0.00072 0.00005 D118 -3.13905 -0.00014 -0.00143 0.00013 -0.00130 -3.14035 D119 -3.14121 0.00001 0.00003 0.00012 0.00015 -3.14106 D120 0.00216 -0.00005 -0.00051 0.00008 -0.00043 0.00173 D121 -3.14076 -0.00031 -0.00287 0.00021 -0.00266 3.13977 D122 0.00070 -0.00002 -0.00026 -0.00007 -0.00032 0.00037 D123 -0.00090 -0.00025 -0.00234 0.00025 -0.00209 -0.00299 D124 3.14056 0.00004 0.00027 -0.00003 0.00024 3.14080 Item Value Threshold Converged? Maximum Force 0.000939 0.000002 NO RMS Force 0.000216 0.000001 NO Maximum Displacement 0.126041 0.000006 NO RMS Displacement 0.031262 0.000004 NO Predicted change in Energy=-5.227300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964694 7.964643 6.690286 2 9 0 -2.025371 10.793794 2.781930 3 9 0 2.377151 9.383380 -0.053037 4 8 0 1.084101 8.442207 4.462047 5 7 0 1.113365 11.208827 5.097447 6 7 0 2.090157 10.942697 5.991011 7 7 0 2.732052 12.594374 4.582724 8 7 0 -0.482815 7.382913 6.493732 9 7 0 3.760793 4.198783 11.983647 10 6 0 3.034699 11.797728 5.640295 11 6 0 1.515314 12.190682 4.267032 12 6 0 -0.114797 10.448993 5.102796 13 6 0 -0.057000 9.203527 4.174003 14 6 0 -1.350767 8.343022 4.376674 15 6 0 -1.361547 7.120140 3.450051 16 6 0 -1.467418 7.891868 5.807048 17 6 0 -2.182466 7.268211 8.049128 18 6 0 -0.860305 7.030280 7.771848 19 6 0 2.980605 4.684106 11.271058 20 6 0 0.127613 6.437735 8.684537 21 6 0 -0.104613 6.374526 10.066476 22 6 0 0.824754 5.798806 10.917117 23 6 0 2.018274 5.277957 10.396353 24 6 0 2.265955 5.344746 9.018559 25 6 0 1.327282 5.919715 8.176046 26 6 0 0.058335 9.652401 2.721235 27 6 0 1.179259 9.306481 1.964818 28 6 0 1.287691 9.731812 0.649213 29 6 0 0.311732 10.502641 0.035679 30 6 0 -0.811377 10.854792 0.777424 31 6 0 -0.917165 10.428362 2.091477 32 1 0 3.974403 11.852320 6.173133 33 1 0 0.895790 12.576478 3.469470 34 1 0 0.934405 8.035303 5.336111 35 1 0 -2.214513 8.972814 4.145287 36 1 0 -2.732793 7.053117 8.953733 37 1 0 -1.012046 6.795753 10.487078 38 1 0 0.638601 5.756928 11.984938 39 1 0 3.190137 4.943552 8.616374 40 1 0 1.514470 5.965856 7.109124 41 1 0 1.961770 8.708173 2.414377 42 1 0 0.431888 10.816965 -0.994972 43 1 0 -1.607215 11.454981 0.350175 44 1 0 -0.939474 11.102242 4.812181 45 1 0 -0.270677 10.128880 6.134426 46 1 0 -0.474447 6.507501 3.625244 47 1 0 -2.250474 6.510497 3.632035 48 1 0 -1.367978 7.431505 2.402590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915452 0.000000 3 F 8.718975 5.422961 0.000000 4 O 4.646059 4.245182 4.789965 0.000000 5 N 5.449076 3.922439 5.608645 2.838798 0.000000 6 N 5.908411 5.220914 6.248548 3.098763 1.350336 7 N 7.637352 5.396111 5.650373 4.468869 2.191992 8 N 2.556710 5.271722 7.418993 2.775801 4.374359 9 N 9.350591 12.713987 13.178630 9.041338 10.176903 10 C 7.196370 5.897664 6.218961 4.056183 2.081589 11 C 6.618312 4.085740 5.223668 3.778233 1.347291 12 C 4.100493 3.025822 5.824770 2.423862 1.444215 13 C 4.039950 2.888131 4.881118 1.401674 2.498746 14 C 2.846178 3.000764 5.882352 2.438383 3.847635 15 C 3.712464 3.792464 5.601049 2.958579 5.055340 16 C 1.739897 4.228927 7.165607 2.936350 4.262181 17 C 1.715620 6.340173 9.534628 4.991581 5.924811 18 C 2.543868 6.357728 8.789029 4.090115 5.339293 19 C 8.190969 11.595403 12.275278 8.005166 9.174532 20 C 3.983823 7.645349 9.491177 4.770975 6.049978 21 C 4.701829 8.734063 10.845132 6.090810 7.038834 22 C 6.075925 9.962649 11.644886 6.980169 7.951111 23 C 6.766328 10.234988 11.232678 6.789783 8.004529 24 C 6.296380 9.327547 9.930598 5.634966 7.147798 25 C 4.980991 8.005836 8.989828 4.496209 6.123581 26 C 5.266934 2.376614 3.625723 2.355247 3.030170 27 C 6.426735 3.626213 2.347892 2.644273 3.665601 28 C 7.596067 4.080768 1.342194 4.030165 4.690282 29 C 7.839656 3.617833 2.350866 4.943144 5.173278 30 C 6.924715 2.344258 3.608522 4.794774 4.742634 31 C 5.604581 1.355871 4.067364 3.683677 3.710530 32 H 7.970731 6.972662 6.885642 4.786495 3.123575 33 H 6.822464 3.490537 4.979796 4.255921 2.137315 34 H 4.128166 4.784703 5.739490 0.975689 3.187514 35 H 2.838345 2.282648 6.235211 3.355999 4.120817 36 H 2.451092 7.251501 10.614310 6.055865 6.850825 37 H 4.426598 8.739592 11.369983 6.588296 7.282906 38 H 6.774295 10.824145 12.691988 8.000193 8.796939 39 H 7.121710 9.770752 9.774032 5.825325 7.479940 40 H 4.922752 7.386749 7.982496 3.650280 5.629962 41 H 6.565537 4.514665 2.591637 2.243656 3.764561 42 H 8.873314 4.505957 2.593541 5.986979 6.142926 43 H 7.363574 2.554497 4.508801 5.764328 5.477110 44 H 4.180110 2.322979 6.133909 3.360541 2.075304 45 H 3.500090 3.841912 6.771371 2.734436 2.038917 46 H 4.209404 4.635607 5.471018 2.621525 5.176001 47 H 3.460859 4.372640 6.576331 3.942057 5.961304 48 H 4.606308 3.446890 4.885275 3.357912 5.261889 6 7 8 9 10 6 N 0.000000 7 N 2.263479 0.000000 8 N 4.420970 6.414565 0.000000 9 N 9.175134 11.239124 7.634532 0.000000 10 C 1.321453 1.358196 5.708927 9.925185 0.000000 11 C 2.204545 1.320257 5.662628 11.333966 2.085376 12 C 2.427858 3.602455 3.386885 10.071318 3.468042 13 C 3.307041 4.409502 2.979445 10.030631 4.294007 14 C 4.604819 5.897954 2.481347 10.058270 5.723988 15 C 5.743055 6.928761 3.178869 10.372798 6.782622 16 C 4.690175 6.422467 1.303845 8.895136 5.962600 17 C 5.999417 8.033459 2.306779 7.760422 7.316954 18 C 5.213791 7.350829 1.378561 6.863758 6.514840 19 C 8.236610 10.361849 6.488581 1.162762 9.072598 20 C 5.603690 7.842969 2.462846 5.394167 6.815283 21 C 6.503431 8.763829 3.731539 4.832263 7.671862 22 C 7.233766 9.483778 4.877035 3.509685 8.289497 23 C 7.176454 9.372178 5.090850 2.592391 8.133918 24 C 6.366632 8.511814 4.252601 3.512766 7.324248 25 C 5.530525 7.709501 2.871861 4.835433 6.625431 26 C 4.060123 4.389659 4.435668 11.368484 4.688505 27 C 4.440403 4.480496 5.193617 11.538191 4.812287 28 C 5.535793 5.074736 6.542967 12.853017 5.677230 29 C 6.230765 5.559579 7.215986 13.942331 6.364237 30 C 5.967255 5.482914 6.696124 13.812554 6.271279 31 C 4.951252 4.920844 5.370592 12.591504 5.485116 32 H 2.100229 2.150227 6.320220 9.611677 1.081638 33 H 3.233253 2.147444 6.166021 12.283535 3.145451 34 H 3.196498 4.958251 1.942733 8.179064 4.319677 35 H 5.081075 6.146181 3.322913 10.951509 6.145682 36 H 6.867853 8.926129 3.350041 7.713253 8.170323 37 H 6.858238 9.083153 4.070831 5.635953 8.055260 38 H 8.057690 10.292034 5.835645 3.489398 9.082238 39 H 6.640198 8.661134 4.893534 3.495549 7.474017 40 H 5.133277 7.197392 2.525056 5.650619 6.203167 41 H 4.219229 4.516372 4.936947 10.730425 4.593807 42 H 7.181200 6.289725 8.289154 14.944113 7.194671 43 H 6.764025 6.167814 7.455823 14.724320 7.046291 44 H 3.254806 3.969787 4.107257 11.008187 4.118680 45 H 2.501281 4.183637 2.777487 9.253767 3.735603 46 H 5.643138 6.946108 2.999106 9.650407 6.660407 47 H 6.637036 7.921043 3.474915 10.546505 7.740863 48 H 6.096223 6.943950 4.186086 11.338053 6.995012 11 12 13 14 15 11 C 0.000000 12 C 2.527695 0.000000 13 C 3.376970 1.554729 0.000000 14 C 4.799056 2.547546 1.566964 0.000000 15 C 5.886781 3.920104 2.562508 1.534336 0.000000 16 C 5.454186 2.977322 2.525186 1.504366 2.482379 17 C 7.225549 4.803490 4.824899 3.915848 4.674114 18 C 6.675107 4.400821 4.279345 3.673017 4.351694 19 C 10.370735 8.992380 8.945412 8.926420 9.271283 20 C 7.384881 5.383106 5.294204 4.936943 5.484807 21 C 8.371702 6.421800 6.536570 6.148310 6.775905 22 C 9.249680 7.504220 7.605208 7.347334 7.891951 23 C 9.252423 7.701387 7.644247 7.548616 7.941533 24 C 8.367037 6.859629 6.614834 6.604349 6.878885 25 C 7.391940 5.660285 5.358732 5.242098 5.568289 26 C 3.309856 2.517213 1.524901 2.537818 2.993256 27 C 3.705637 3.581455 2.533660 3.625787 3.666292 28 C 4.380236 4.723952 3.809386 4.773276 4.656607 29 C 4.711947 5.085320 4.353089 5.125631 5.089117 30 C 4.401757 4.399857 3.851300 4.422051 4.625284 31 C 3.708877 3.116450 2.564570 3.123905 3.603822 32 H 3.129669 4.453819 5.221574 6.625698 7.634203 33 H 1.081089 2.866221 3.575049 4.877723 5.904876 34 H 4.329846 2.642189 1.923051 2.497443 3.109041 35 H 4.927586 2.739477 2.170003 1.093725 2.154832 36 H 8.148998 5.763298 5.884722 4.952102 5.672329 37 H 8.612885 6.568236 6.823812 6.312354 7.053164 38 H 10.086025 8.363430 8.565839 8.278354 8.871484 39 H 8.616421 7.319679 6.958875 7.081756 7.221236 40 H 6.842949 5.174783 4.644024 4.618093 4.795065 41 H 3.969826 3.817090 2.723434 3.867408 3.826082 42 H 5.545232 6.133273 5.436957 6.176798 6.053194 43 H 5.062926 5.082000 4.700412 5.095366 5.334832 44 H 2.740051 1.091459 2.188870 2.823495 4.229737 45 H 3.305746 1.091344 2.178346 2.728658 4.177125 46 H 6.055542 4.224674 2.782795 2.168345 1.092229 47 H 6.844624 4.715507 3.515318 2.173041 1.093149 48 H 5.868500 4.238727 2.827831 2.174435 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.434577 0.000000 18 C 2.229654 1.371716 0.000000 19 C 7.741450 6.611787 5.701016 0.000000 20 C 3.597022 2.535724 1.469725 4.231415 0.000000 21 C 4.722530 3.030815 2.503278 3.718481 1.402740 22 C 5.978943 4.407707 3.774740 2.452656 2.424593 23 C 6.328057 5.207379 4.271403 1.429632 2.801786 24 C 5.544339 4.942465 3.764148 2.453757 2.424603 25 C 4.160755 3.762031 2.486416 3.720122 1.402182 26 C 3.866477 6.252359 5.764383 10.311308 6.774942 27 C 4.875322 7.243934 6.562203 10.545961 7.381753 28 C 6.130194 8.536397 7.914802 11.881451 8.761459 29 C 6.579530 8.994328 8.560331 12.931047 9.558248 30 C 5.874218 8.223208 7.971905 12.750406 9.105742 31 C 4.532334 6.861571 6.619427 11.508857 7.777217 32 H 6.740372 7.901927 7.013014 8.852105 7.100893 33 H 5.744092 7.656802 7.235650 11.291623 8.091426 34 H 2.451756 4.202830 3.188082 7.116252 3.796721 35 H 2.118501 4.259892 4.331197 9.806063 5.702365 36 H 3.493752 1.080479 2.214404 6.604932 2.938211 37 H 4.828200 2.745305 2.729561 4.584205 2.162442 38 H 6.867285 5.072770 4.649545 2.673117 3.408409 39 H 6.186898 5.881384 4.633977 2.675549 3.408267 40 H 3.781082 4.030766 2.685471 4.595011 2.151271 41 H 4.892433 7.141331 6.283464 9.781203 6.916207 42 H 7.644020 10.061027 9.636695 13.948599 10.628411 43 H 6.518649 8.782587 8.672779 13.643992 9.881496 44 H 3.402203 5.169396 5.034558 9.913454 6.155602 45 H 2.558043 3.937569 3.553890 8.160967 4.504026 46 H 2.768165 4.802787 4.197203 8.586072 5.095468 47 H 2.692962 4.482127 4.397817 9.436872 5.584654 48 H 3.436882 5.707316 5.408109 10.252224 6.533546 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.412039 1.402487 0.000000 24 C 2.788936 2.426469 1.401472 0.000000 25 C 2.414726 2.789377 2.412279 1.386190 0.000000 26 C 8.045096 9.089008 9.049009 7.942654 6.730389 27 C 8.711002 9.621492 9.382097 8.162812 7.076118 28 C 10.094291 11.005121 10.741384 9.499963 8.437231 29 C 10.855025 11.865704 11.728307 10.541109 9.396815 30 C 10.337253 11.447851 11.473092 10.380120 9.147047 31 C 8.983008 10.117262 10.203649 9.162961 7.898571 32 H 7.861470 8.310878 8.055078 7.305050 6.798141 33 H 9.109637 10.070219 10.124727 9.217791 8.163978 34 H 5.119970 6.013449 5.863769 4.751057 3.563046 35 H 6.801710 8.072741 8.405016 7.548923 6.173552 36 H 2.933601 4.252566 5.273044 5.283012 4.286445 37 H 1.085253 2.133699 3.390395 3.873920 3.403053 38 H 2.148090 1.084734 2.157895 3.408457 3.874073 39 H 3.873740 3.408800 2.157178 1.084815 2.148724 40 H 3.396229 3.873555 3.396013 2.143933 1.084201 41 H 8.262594 9.058355 8.688010 7.417572 6.432332 42 H 11.932256 12.931903 12.765560 11.557672 10.435150 43 H 11.066858 12.229761 12.337970 11.290584 10.024704 44 H 7.117296 8.277027 8.593809 7.817745 6.581213 45 H 5.439096 6.543977 6.850897 6.135198 4.943557 46 H 6.453211 7.440537 7.319383 6.160328 4.929657 47 H 6.784190 7.939518 8.093044 7.125429 5.813552 48 H 7.838906 8.942647 8.944536 7.831415 6.548490 26 27 28 29 30 26 C 0.000000 27 C 1.395814 0.000000 28 C 2.410580 1.386896 0.000000 29 C 2.828309 2.430016 1.386757 0.000000 30 C 2.445516 2.787437 2.384032 1.391248 0.000000 31 C 1.396535 2.381103 2.725196 2.396249 1.385558 32 H 5.664877 5.657212 6.498359 7.273591 7.280964 33 H 3.132317 3.610708 4.024868 4.053745 3.622946 34 H 3.196886 3.611297 4.996996 5.879631 5.637278 35 H 2.766875 4.047649 5.006400 5.060747 4.105257 36 H 7.306894 8.320261 9.607536 10.034941 9.219361 37 H 8.343529 9.150656 10.521066 11.168042 10.525848 38 H 10.066161 10.643986 12.029949 12.861315 12.397541 39 H 8.169094 8.204997 9.488013 10.621535 10.602076 40 H 5.913079 6.142965 7.480929 8.488970 8.330768 41 H 2.146810 1.082774 2.148959 3.406016 3.870134 42 H 3.912282 3.405948 2.147859 1.084195 2.165301 43 H 3.412518 3.871377 3.382191 2.165230 1.084493 44 H 2.733078 3.977596 4.916162 4.973933 4.044368 45 H 3.461957 4.490466 5.716094 6.137883 5.432934 46 H 3.315340 3.650485 4.728432 5.428093 5.207930 47 H 4.003963 4.728657 5.638502 5.952805 5.393766 48 H 2.658624 3.193054 3.926617 4.225585 3.830126 31 32 33 34 35 31 C 0.000000 32 H 6.528017 0.000000 33 H 3.130507 4.160775 0.000000 34 H 4.436518 4.950941 4.910001 0.000000 35 H 2.831936 7.120842 4.808024 3.494663 0.000000 36 H 7.859984 8.703480 8.587856 5.244065 5.203365 37 H 9.148277 8.309252 9.289964 5.644255 6.812037 38 H 11.050940 9.058612 10.912634 7.034585 8.941046 39 H 9.461890 7.369911 9.487687 5.040573 8.089241 40 H 7.141679 6.448086 7.571668 2.786155 5.633066 41 H 3.369211 5.297603 4.148893 3.169347 4.528512 42 H 3.390741 8.062450 4.821031 6.933454 6.068492 43 H 2.135942 8.075839 4.153648 6.558475 4.575241 44 H 2.803006 5.153736 2.710062 3.632085 2.570007 45 H 4.105249 4.581752 3.801758 2.544129 3.011919 46 H 4.233389 7.406152 6.223687 2.691859 3.062032 47 H 4.415959 8.587278 6.835314 3.920760 2.515497 48 H 3.046502 7.893138 5.721330 3.777709 2.475731 36 37 38 39 40 36 H 0.000000 37 H 2.319128 0.000000 38 H 4.715359 2.459141 0.000000 39 H 6.296442 4.958682 4.303387 0.000000 40 H 4.756466 4.299138 4.958262 2.474827 0.000000 41 H 8.218352 8.813026 10.102289 7.358398 5.455366 42 H 11.097680 12.251228 13.932866 11.596676 9.506924 43 H 9.729571 11.172262 13.148354 11.564746 9.249800 44 H 6.063321 7.124295 9.083564 8.333969 6.138424 45 H 4.844670 5.532174 7.359976 6.710062 4.633309 46 H 5.812970 6.888895 8.466801 6.386430 4.048035 47 H 5.370990 6.971850 8.870490 7.543156 5.153793 48 H 6.702490 8.117254 9.932369 8.097989 5.710349 41 42 43 44 45 41 H 0.000000 42 H 4.290828 0.000000 43 H 4.954144 2.524763 0.000000 44 H 4.460745 5.973696 4.525462 0.000000 45 H 4.565193 7.196900 6.082963 1.772866 0.000000 46 H 3.499186 6.382735 6.040430 4.768303 4.410430 47 H 4.904638 6.866580 5.969280 4.918901 4.824339 48 H 3.566124 5.122918 4.523052 4.411809 4.733550 46 47 48 46 H 0.000000 47 H 1.776043 0.000000 48 H 1.773996 1.771607 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299172 0.0721895 0.0654025 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.7107890053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.015429 -0.000559 0.000313 Rot= 1.000000 -0.000051 -0.000248 0.000375 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2125 320. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19797110 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023208 0.000191416 -0.000051776 2 9 -0.000058470 0.000127804 0.000107682 3 9 -0.000175881 0.000051723 0.000086398 4 8 -0.000247209 0.000356304 -0.000060158 5 7 0.000104135 -0.000303497 0.000330354 6 7 -0.000082462 -0.000230581 0.000086449 7 7 -0.000168229 -0.000001595 -0.000120344 8 7 -0.000027527 0.000188552 0.000230441 9 7 -0.000091027 0.000104180 -0.000107462 10 6 -0.000396568 0.000083204 -0.000247234 11 6 0.000300741 0.000246341 0.000138795 12 6 0.000256526 -0.000062239 -0.000162804 13 6 0.000071220 -0.000066607 0.000001064 14 6 0.000241787 0.000057204 0.000084538 15 6 -0.000031664 -0.000067175 0.000076042 16 6 -0.000203822 -0.000106294 -0.000122870 17 6 0.000019615 -0.000064135 -0.000077282 18 6 0.000115675 -0.000023988 -0.000006422 19 6 0.000172739 -0.000206709 0.000224330 20 6 0.000103687 -0.000010537 -0.000006861 21 6 0.000102060 -0.000075093 -0.000201697 22 6 0.000100878 -0.000018898 -0.000213628 23 6 0.000008250 0.000038557 0.000005400 24 6 -0.000200192 0.000063341 0.000173862 25 6 -0.000194438 0.000086002 0.000060382 26 6 -0.000048073 -0.000071681 -0.000150578 27 6 -0.000013451 0.000016820 0.000078069 28 6 0.000117745 0.000008763 -0.000093755 29 6 0.000084342 -0.000055912 -0.000041027 30 6 -0.000000637 -0.000024237 0.000070546 31 6 0.000086010 0.000066046 -0.000053505 32 1 -0.000037418 -0.000006306 -0.000021840 33 1 0.000048918 0.000013104 -0.000091016 34 1 0.000159219 -0.000330006 -0.000060767 35 1 -0.000027444 0.000057424 -0.000040118 36 1 0.000006900 -0.000002531 -0.000038395 37 1 -0.000033444 0.000038985 -0.000024469 38 1 0.000074633 -0.000030840 0.000006846 39 1 0.000004215 0.000000277 0.000069340 40 1 -0.000052121 0.000045443 -0.000029089 41 1 -0.000005414 0.000031370 0.000034049 42 1 0.000021818 -0.000010490 0.000026560 43 1 -0.000023456 0.000000406 0.000018646 44 1 -0.000083906 0.000109154 -0.000149735 45 1 -0.000041108 -0.000102674 0.000179205 46 1 0.000040725 0.000020101 0.000005942 47 1 -0.000021782 -0.000085152 0.000019945 48 1 0.000000698 -0.000045342 0.000057949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396568 RMS 0.000122679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537843 RMS 0.000105188 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.73D-05 DEPred=-5.23D-05 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 2.7995D-01 2.3110D-01 Trust test= 7.13D-01 RLast= 7.70D-02 DXMaxT set to 2.31D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00247 0.00312 0.00498 0.00643 0.00827 Eigenvalues --- 0.01108 0.01165 0.01242 0.01516 0.01625 Eigenvalues --- 0.01693 0.01705 0.01749 0.01791 0.01813 Eigenvalues --- 0.02001 0.02069 0.02074 0.02131 0.02138 Eigenvalues --- 0.02171 0.02173 0.02174 0.02177 0.02204 Eigenvalues --- 0.02209 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02266 0.02346 0.02466 Eigenvalues --- 0.02518 0.02545 0.02603 0.04179 0.04492 Eigenvalues --- 0.04886 0.05388 0.05408 0.05587 0.05610 Eigenvalues --- 0.05911 0.06497 0.07199 0.09604 0.12684 Eigenvalues --- 0.15556 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16052 0.16292 0.16608 Eigenvalues --- 0.17578 0.18788 0.19974 0.21883 0.22027 Eigenvalues --- 0.22348 0.22752 0.23197 0.23521 0.23699 Eigenvalues --- 0.23734 0.24320 0.24628 0.24904 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25123 Eigenvalues --- 0.26159 0.26797 0.27400 0.28946 0.29036 Eigenvalues --- 0.30441 0.30727 0.33268 0.33538 0.34418 Eigenvalues --- 0.34488 0.34551 0.34597 0.34676 0.34954 Eigenvalues --- 0.35337 0.35409 0.35415 0.35450 0.35488 Eigenvalues --- 0.35497 0.35665 0.35807 0.35849 0.35899 Eigenvalues --- 0.35976 0.39259 0.41060 0.41622 0.42338 Eigenvalues --- 0.42853 0.43006 0.44898 0.45369 0.46003 Eigenvalues --- 0.46623 0.46656 0.46784 0.46889 0.47494 Eigenvalues --- 0.47720 0.48021 0.48141 0.49021 0.51624 Eigenvalues --- 0.52010 0.53655 0.54139 0.56605 0.59345 Eigenvalues --- 0.62858 0.63811 1.26246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.29753815D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62558 0.16512 0.32959 -0.12029 Iteration 1 RMS(Cart)= 0.01533327 RMS(Int)= 0.00004241 Iteration 2 RMS(Cart)= 0.00008085 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28793 -0.00010 0.00027 -0.00107 -0.00081 3.28712 R2 3.24205 0.00006 -0.00011 0.00013 0.00002 3.24207 R3 2.56222 0.00014 -0.00004 -0.00009 -0.00013 2.56210 R4 2.53638 -0.00020 -0.00002 0.00060 0.00058 2.53696 R5 2.64878 -0.00011 -0.00000 0.00055 0.00055 2.64933 R6 1.84378 0.00006 -0.00024 0.00103 0.00079 1.84458 R7 2.55176 -0.00026 0.00031 -0.00072 -0.00041 2.55136 R8 2.54601 0.00022 -0.00018 0.00001 -0.00018 2.54583 R9 2.72917 -0.00030 0.00003 0.00031 0.00034 2.72951 R10 2.49718 0.00000 0.00002 0.00002 0.00004 2.49722 R11 2.56662 -0.00007 0.00001 0.00000 0.00001 2.56663 R12 2.49492 -0.00044 0.00034 -0.00034 0.00000 2.49492 R13 2.46391 -0.00001 -0.00011 0.00042 0.00031 2.46422 R14 2.60510 -0.00017 0.00001 -0.00006 -0.00005 2.60505 R15 2.19730 -0.00017 0.00002 -0.00001 0.00001 2.19731 R16 2.04400 -0.00004 0.00010 -0.00019 -0.00009 2.04391 R17 2.04296 0.00004 0.00001 -0.00003 -0.00002 2.04294 R18 2.93801 -0.00024 0.00000 -0.00047 -0.00047 2.93754 R19 2.06256 0.00017 -0.00009 0.00026 0.00017 2.06273 R20 2.06234 0.00021 0.00005 -0.00001 0.00004 2.06238 R21 2.96113 -0.00019 -0.00048 0.00055 0.00007 2.96120 R22 2.88165 -0.00004 0.00036 -0.00075 -0.00039 2.88126 R23 2.89947 0.00004 -0.00003 0.00016 0.00013 2.89961 R24 2.84284 -0.00016 -0.00025 0.00030 0.00005 2.84289 R25 2.06684 0.00006 -0.00004 -0.00007 -0.00011 2.06673 R26 2.06401 0.00002 0.00003 0.00001 0.00004 2.06406 R27 2.06575 0.00007 -0.00007 0.00016 0.00009 2.06584 R28 2.06505 -0.00007 0.00002 -0.00012 -0.00010 2.06495 R29 2.59217 0.00001 0.00006 -0.00009 -0.00002 2.59215 R30 2.04181 -0.00003 0.00005 -0.00010 -0.00005 2.04176 R31 2.77738 -0.00004 -0.00007 0.00013 0.00006 2.77744 R32 2.70161 0.00017 -0.00010 0.00024 0.00013 2.70175 R33 2.65079 -0.00020 0.00011 -0.00020 -0.00009 2.65070 R34 2.64974 -0.00029 0.00015 -0.00036 -0.00021 2.64953 R35 2.61764 0.00007 -0.00007 0.00024 0.00017 2.61781 R36 2.05083 0.00003 -0.00001 -0.00002 -0.00003 2.05080 R37 2.65032 -0.00021 0.00015 -0.00037 -0.00022 2.65010 R38 2.04985 -0.00000 0.00002 -0.00008 -0.00006 2.04979 R39 2.64840 -0.00015 0.00011 -0.00023 -0.00012 2.64828 R40 2.61952 0.00010 -0.00009 0.00029 0.00020 2.61972 R41 2.05000 -0.00002 0.00004 -0.00013 -0.00009 2.04991 R42 2.04884 0.00002 0.00001 -0.00002 -0.00001 2.04883 R43 2.63771 -0.00011 0.00012 -0.00026 -0.00014 2.63757 R44 2.63907 -0.00001 -0.00000 0.00007 0.00007 2.63914 R45 2.62085 -0.00001 0.00006 -0.00022 -0.00016 2.62069 R46 2.04615 -0.00001 -0.00003 0.00005 0.00002 2.04617 R47 2.62059 -0.00007 0.00004 -0.00022 -0.00018 2.62041 R48 2.62908 0.00007 -0.00006 0.00021 0.00015 2.62922 R49 2.04883 -0.00003 0.00002 -0.00008 -0.00005 2.04878 R50 2.61832 -0.00006 0.00001 -0.00001 -0.00000 2.61832 R51 2.04940 0.00001 -0.00000 0.00000 -0.00000 2.04939 A1 1.56352 -0.00009 -0.00006 0.00007 0.00001 1.56353 A2 1.86054 0.00054 0.00010 0.00016 0.00025 1.86080 A3 1.91313 0.00013 -0.00052 0.00136 0.00084 1.91397 A4 2.10483 -0.00002 0.00027 0.00019 0.00045 2.10529 A5 2.26453 -0.00011 0.00023 -0.00145 -0.00123 2.26330 A6 1.78636 -0.00031 0.00106 -0.00244 -0.00138 1.78498 A7 1.78462 -0.00016 0.00083 -0.00197 -0.00114 1.78348 A8 1.96206 0.00006 -0.00036 0.00062 0.00026 1.96232 A9 2.01186 0.00031 -0.00120 0.00271 0.00151 2.01337 A10 2.12104 -0.00016 0.00064 -0.00148 -0.00084 2.12020 A11 2.15025 -0.00015 0.00056 -0.00123 -0.00067 2.14959 A12 1.92879 0.00003 -0.00017 0.00034 0.00017 1.92896 A13 2.14577 0.00005 -0.00019 0.00052 0.00032 2.14609 A14 2.20857 -0.00008 0.00036 -0.00086 -0.00050 2.20808 A15 1.96887 0.00017 -0.00052 0.00140 0.00087 1.96974 A16 1.90357 -0.00004 0.00017 -0.00115 -0.00097 1.90260 A17 1.85385 -0.00004 0.00049 -0.00050 -0.00001 1.85384 A18 1.92674 -0.00007 -0.00017 0.00045 0.00028 1.92703 A19 1.91245 -0.00008 0.00031 -0.00083 -0.00052 1.91193 A20 1.89582 0.00006 -0.00025 0.00058 0.00033 1.89614 A21 1.92049 0.00019 0.00017 -0.00051 -0.00034 1.92014 A22 1.92550 0.00003 -0.00127 0.00238 0.00111 1.92661 A23 1.86930 -0.00017 0.00073 -0.00123 -0.00049 1.86880 A24 1.90917 -0.00033 -0.00045 -0.00007 -0.00052 1.90865 A25 1.91361 0.00000 -0.00006 -0.00001 -0.00008 1.91354 A26 1.92551 0.00029 0.00091 -0.00059 0.00032 1.92583 A27 1.94483 0.00016 -0.00014 0.00096 0.00082 1.94565 A28 1.93017 -0.00018 -0.00163 0.00226 0.00064 1.93081 A29 1.88437 0.00000 0.00077 -0.00116 -0.00040 1.88398 A30 1.91204 0.00002 0.00023 -0.00072 -0.00049 1.91154 A31 1.90247 0.00002 0.00050 -0.00060 -0.00010 1.90237 A32 1.88873 -0.00003 0.00031 -0.00083 -0.00052 1.88821 A33 1.92247 -0.00007 -0.00003 0.00036 0.00033 1.92280 A34 1.92801 0.00005 -0.00014 0.00007 -0.00007 1.92794 A35 1.93032 0.00004 0.00013 -0.00009 0.00003 1.93035 A36 1.89752 -0.00001 -0.00001 -0.00022 -0.00023 1.89729 A37 1.89478 -0.00000 0.00008 -0.00009 -0.00000 1.89478 A38 1.88987 -0.00002 -0.00003 -0.00004 -0.00007 1.88980 A39 1.98103 0.00004 0.00022 -0.00025 -0.00003 1.98100 A40 2.13750 -0.00004 0.00003 0.00056 0.00060 2.13810 A41 2.16430 0.00000 -0.00018 -0.00039 -0.00057 2.16373 A42 1.92813 0.00006 -0.00014 0.00040 0.00026 1.92840 A43 2.10796 -0.00004 0.00008 -0.00053 -0.00045 2.10751 A44 2.24675 -0.00002 0.00006 0.00016 0.00022 2.24698 A45 1.98994 -0.00008 0.00035 -0.00085 -0.00051 1.98943 A46 2.08842 -0.00004 -0.00023 0.00047 0.00024 2.08866 A47 2.20470 0.00012 -0.00011 0.00037 0.00026 2.20496 A48 2.11609 0.00008 0.00000 -0.00008 -0.00008 2.11602 A49 2.09306 -0.00001 -0.00015 0.00034 0.00020 2.09326 A50 2.07403 -0.00007 0.00014 -0.00026 -0.00012 2.07391 A51 2.10906 0.00005 -0.00008 0.00018 0.00009 2.10915 A52 2.09757 -0.00007 0.00010 -0.00011 -0.00001 2.09757 A53 2.07638 0.00002 -0.00001 -0.00007 -0.00008 2.07629 A54 2.09127 0.00008 -0.00008 0.00006 -0.00001 2.09126 A55 2.10067 0.00004 -0.00007 0.00004 -0.00003 2.10064 A56 2.09120 -0.00013 0.00015 -0.00011 0.00004 2.09124 A57 2.09430 0.00008 -0.00008 0.00010 0.00002 2.09432 A58 2.09710 0.00012 -0.00009 0.00010 0.00000 2.09710 A59 2.09179 -0.00019 0.00017 -0.00020 -0.00002 2.09176 A60 2.09164 0.00013 -0.00011 0.00011 -0.00000 2.09164 A61 2.09141 -0.00013 0.00014 -0.00010 0.00005 2.09146 A62 2.10013 0.00000 -0.00003 -0.00002 -0.00005 2.10008 A63 2.10852 -0.00000 -0.00004 0.00011 0.00007 2.10859 A64 2.08157 -0.00007 0.00002 0.00015 0.00017 2.08175 A65 2.09306 0.00007 0.00002 -0.00026 -0.00024 2.09282 A66 2.09910 -0.00008 0.00032 -0.00074 -0.00042 2.09868 A67 2.14163 0.00001 -0.00018 0.00048 0.00030 2.14193 A68 2.04236 0.00007 -0.00015 0.00024 0.00009 2.04244 A69 2.09537 -0.00002 0.00007 -0.00021 -0.00015 2.09522 A70 2.08553 -0.00002 0.00001 0.00024 0.00025 2.08578 A71 2.10228 0.00004 -0.00008 -0.00002 -0.00010 2.10218 A72 2.07164 0.00002 0.00003 -0.00031 -0.00028 2.07135 A73 2.07609 -0.00003 0.00001 -0.00005 -0.00004 2.07606 A74 2.13545 0.00000 -0.00004 0.00036 0.00032 2.13577 A75 2.06343 -0.00000 0.00001 -0.00025 -0.00024 2.06319 A76 2.09870 -0.00002 -0.00002 0.00041 0.00039 2.09910 A77 2.12105 0.00002 0.00001 -0.00016 -0.00015 2.12090 A78 2.08216 0.00000 -0.00001 0.00009 0.00008 2.08224 A79 2.12051 0.00003 -0.00001 -0.00019 -0.00019 2.12032 A80 2.08051 -0.00003 0.00002 0.00010 0.00012 2.08063 A81 2.08408 0.00002 -0.00009 0.00015 0.00006 2.08414 A82 2.05150 0.00003 -0.00002 0.00006 0.00004 2.05154 A83 2.14760 -0.00006 0.00012 -0.00022 -0.00010 2.14750 A84 3.13991 0.00002 0.00018 0.00124 0.00143 3.14134 A85 3.14484 -0.00007 -0.00087 -0.00070 -0.00157 3.14327 D1 0.00201 -0.00010 -0.00097 -0.00071 -0.00168 0.00033 D2 3.11593 0.00000 0.00194 -0.00382 -0.00188 3.11405 D3 0.00579 0.00008 0.00057 0.00112 0.00169 0.00748 D4 -3.11005 0.00003 0.00030 -0.00004 0.00026 -3.10979 D5 1.22557 0.00004 -0.00021 0.00991 0.00970 1.23527 D6 -0.88258 0.00031 0.00106 0.00880 0.00985 -0.87272 D7 -2.97867 0.00004 0.00024 0.00889 0.00913 -2.96955 D8 0.00308 0.00002 0.00012 -0.00000 0.00011 0.00320 D9 3.10832 0.00003 -0.00054 0.00239 0.00185 3.11017 D10 -0.00490 -0.00001 0.00008 -0.00010 -0.00002 -0.00492 D11 -3.13651 -0.00004 -0.00021 0.00063 0.00042 -3.13609 D12 -3.10579 -0.00002 0.00081 -0.00283 -0.00202 -3.10781 D13 0.04578 -0.00005 0.00052 -0.00210 -0.00157 0.04420 D14 -1.58747 0.00001 -0.00070 0.00305 0.00235 -1.58512 D15 2.54814 0.00002 -0.00026 0.00235 0.00209 2.55023 D16 0.50789 -0.00001 -0.00031 0.00252 0.00221 0.51010 D17 1.50957 0.00003 -0.00152 0.00606 0.00454 1.51411 D18 -0.63800 0.00004 -0.00107 0.00535 0.00428 -0.63372 D19 -2.67824 0.00001 -0.00113 0.00552 0.00439 -2.67385 D20 -0.00039 -0.00003 -0.00028 0.00010 -0.00018 -0.00057 D21 3.13320 0.00000 -0.00007 0.00028 0.00020 3.13340 D22 -0.00241 0.00002 0.00033 -0.00016 0.00017 -0.00225 D23 -3.13586 -0.00001 0.00012 -0.00033 -0.00022 -3.13607 D24 0.00427 -0.00001 -0.00023 0.00014 -0.00009 0.00419 D25 3.13545 0.00002 0.00007 -0.00061 -0.00054 3.13490 D26 -0.00929 0.00009 0.00110 0.00009 0.00119 -0.00810 D27 -3.12272 -0.00002 -0.00187 0.00324 0.00136 -3.12135 D28 0.01406 -0.00003 -0.00065 0.00080 0.00015 0.01421 D29 3.13989 -0.00003 -0.00047 0.00038 -0.00009 3.13980 D30 0.89961 -0.00005 0.00546 -0.01139 -0.00593 0.89368 D31 3.01754 -0.00011 0.00370 -0.00881 -0.00510 3.01243 D32 -1.15204 0.00004 0.00450 -0.00958 -0.00508 -1.15712 D33 3.03422 -0.00003 0.00519 -0.01155 -0.00636 3.02786 D34 -1.13104 -0.00009 0.00344 -0.00897 -0.00553 -1.13657 D35 0.98257 0.00006 0.00424 -0.00975 -0.00551 0.97706 D36 -1.16173 -0.00005 0.00497 -0.01108 -0.00611 -1.16784 D37 0.95620 -0.00011 0.00322 -0.00850 -0.00529 0.95091 D38 3.06981 0.00004 0.00401 -0.00928 -0.00526 3.06455 D39 -1.05576 0.00021 0.00550 0.00493 0.01043 -1.04534 D40 1.07541 0.00023 0.00457 0.00624 0.01081 1.08622 D41 3.13877 0.00009 0.00447 0.00583 0.01031 -3.13411 D42 3.11253 0.00018 0.00639 0.00409 0.01048 3.12301 D43 -1.03948 0.00019 0.00546 0.00541 0.01087 -1.02862 D44 1.02387 0.00005 0.00536 0.00500 0.01036 1.03423 D45 1.00614 0.00021 0.00618 0.00452 0.01071 1.01685 D46 3.13732 0.00022 0.00525 0.00584 0.01109 -3.13478 D47 -1.08251 0.00008 0.00515 0.00543 0.01059 -1.07193 D48 -0.02275 0.00003 0.00185 0.00971 0.01156 -0.01120 D49 3.13387 0.00010 0.00200 0.01195 0.01394 -3.13537 D50 2.06062 0.00016 0.00244 0.00838 0.01082 2.07144 D51 -1.06594 0.00023 0.00259 0.01061 0.01320 -1.05274 D52 -2.11884 -0.00007 0.00241 0.00791 0.01032 -2.10852 D53 1.03778 -0.00000 0.00257 0.01015 0.01271 1.05050 D54 1.00609 -0.00009 -0.00101 0.00044 -0.00057 1.00552 D55 3.10262 -0.00011 -0.00113 0.00044 -0.00069 3.10193 D56 -1.08851 -0.00007 -0.00117 0.00037 -0.00080 -1.08931 D57 -1.13553 0.00001 0.00098 -0.00257 -0.00159 -1.13711 D58 0.96100 -0.00000 0.00086 -0.00257 -0.00170 0.95930 D59 3.05306 0.00003 0.00082 -0.00264 -0.00182 3.05124 D60 3.08399 0.00003 0.00018 -0.00079 -0.00062 3.08338 D61 -1.10267 0.00001 0.00006 -0.00079 -0.00073 -1.10340 D62 0.98939 0.00005 0.00001 -0.00086 -0.00085 0.98854 D63 2.36689 -0.00009 0.00195 -0.00234 -0.00038 2.36651 D64 -0.80531 0.00002 0.00518 -0.00577 -0.00059 -0.80590 D65 -1.76599 0.00001 0.00085 -0.00011 0.00074 -1.76525 D66 1.34499 0.00012 0.00408 -0.00354 0.00054 1.34553 D67 0.30620 0.00003 0.00177 -0.00173 0.00004 0.30624 D68 -2.86601 0.00014 0.00500 -0.00516 -0.00016 -2.86617 D69 -0.01226 -0.00005 -0.00010 -0.00131 -0.00141 -0.01367 D70 -3.13685 -0.00004 -0.00029 -0.00086 -0.00115 -3.13800 D71 3.10097 0.00000 0.00020 -0.00005 0.00015 3.10112 D72 -0.02362 0.00001 0.00001 0.00040 0.00041 -0.02321 D73 2.85949 0.00002 -0.00028 0.00186 0.00158 2.86107 D74 -0.28471 0.00002 -0.00022 0.00190 0.00169 -0.28303 D75 -0.29997 0.00001 -0.00007 0.00137 0.00130 -0.29867 D76 2.83901 0.00001 -0.00001 0.00142 0.00141 2.84042 D77 3.12707 -0.00000 -0.00003 0.00038 0.00035 3.12742 D78 -0.03495 -0.00001 0.00008 0.00034 0.00042 -0.03454 D79 -0.01194 0.00000 -0.00009 0.00033 0.00024 -0.01170 D80 3.10922 -0.00001 0.00002 0.00029 0.00031 3.10953 D81 -3.13030 0.00000 -0.00000 -0.00029 -0.00029 -3.13059 D82 0.00366 0.00001 -0.00001 -0.00026 -0.00027 0.00339 D83 0.00875 0.00000 0.00005 -0.00024 -0.00019 0.00856 D84 -3.14048 0.00001 0.00005 -0.00022 -0.00016 -3.14064 D85 0.00658 -0.00000 0.00005 -0.00017 -0.00011 0.00647 D86 3.13817 -0.00001 0.00010 -0.00020 -0.00010 3.13807 D87 -3.11483 0.00001 -0.00006 -0.00013 -0.00018 -3.11501 D88 0.01677 0.00000 -0.00000 -0.00017 -0.00017 0.01660 D89 3.14054 0.00000 0.00006 -0.00020 -0.00013 3.14041 D90 0.00212 0.00000 0.00002 -0.00009 -0.00008 0.00204 D91 0.00889 0.00001 0.00001 -0.00016 -0.00015 0.00875 D92 -3.12953 0.00001 -0.00003 -0.00006 -0.00009 -3.12962 D93 3.13951 -0.00000 -0.00010 0.00029 0.00019 3.13970 D94 0.00103 -0.00001 -0.00000 0.00011 0.00011 0.00114 D95 -0.00526 -0.00000 -0.00005 0.00018 0.00013 -0.00513 D96 3.13946 -0.00001 0.00004 0.00001 0.00005 3.13950 D97 -0.00025 -0.00000 0.00002 -0.00002 0.00000 -0.00025 D98 -3.13416 -0.00001 0.00002 -0.00004 -0.00002 -3.13418 D99 3.13820 0.00000 -0.00008 0.00016 0.00008 3.13829 D100 0.00430 -0.00000 -0.00008 0.00014 0.00006 0.00436 D101 -3.12691 0.00002 -0.00004 0.00075 0.00071 -3.12620 D102 0.01099 0.00002 0.00024 0.00122 0.00146 0.01245 D103 0.00048 -0.00005 -0.00018 -0.00136 -0.00154 -0.00106 D104 3.13838 -0.00005 0.00010 -0.00089 -0.00079 3.13759 D105 -0.01297 0.00003 0.00002 0.00124 0.00126 -0.01171 D106 3.12638 -0.00002 -0.00006 -0.00063 -0.00069 3.12569 D107 -3.13999 0.00010 0.00016 0.00342 0.00358 -3.13641 D108 -0.00064 0.00005 0.00008 0.00155 0.00163 0.00099 D109 -3.14155 0.00002 0.00003 0.00052 0.00055 -3.14100 D110 -0.00008 0.00002 0.00018 0.00022 0.00039 0.00031 D111 0.00376 0.00002 -0.00025 0.00005 -0.00021 0.00356 D112 -3.13795 0.00001 -0.00010 -0.00026 -0.00036 -3.13831 D113 3.14127 0.00002 0.00009 0.00051 0.00061 -3.14131 D114 -0.00079 -0.00001 0.00010 -0.00034 -0.00024 -0.00103 D115 -0.00020 0.00002 -0.00006 0.00082 0.00076 0.00057 D116 3.14092 -0.00001 -0.00005 -0.00003 -0.00008 3.14085 D117 0.00005 -0.00002 -0.00005 -0.00065 -0.00070 -0.00065 D118 -3.14035 -0.00004 -0.00003 -0.00128 -0.00131 3.14153 D119 -3.14106 0.00001 -0.00006 0.00021 0.00015 -3.14091 D120 0.00173 -0.00001 -0.00004 -0.00041 -0.00045 0.00127 D121 3.13977 -0.00007 -0.00004 -0.00238 -0.00243 3.13734 D122 0.00037 -0.00001 0.00003 -0.00055 -0.00051 -0.00014 D123 -0.00299 -0.00005 -0.00006 -0.00177 -0.00183 -0.00483 D124 3.14080 -0.00000 0.00002 0.00006 0.00008 3.14088 Item Value Threshold Converged? Maximum Force 0.000538 0.000002 NO RMS Force 0.000105 0.000001 NO Maximum Displacement 0.067978 0.000006 NO RMS Displacement 0.015339 0.000004 NO Predicted change in Energy=-1.647530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964275 7.959230 6.681004 2 9 0 -2.014144 10.819270 2.799620 3 9 0 2.353441 9.380913 -0.075196 4 8 0 1.089925 8.435585 4.445374 5 7 0 1.119073 11.194846 5.102292 6 7 0 2.096105 10.920914 5.992906 7 7 0 2.736051 12.586391 4.598272 8 7 0 -0.481200 7.381628 6.491086 9 7 0 3.760011 4.221644 11.997030 10 6 0 3.039129 11.780193 5.648465 11 6 0 1.519387 12.184283 4.280282 12 6 0 -0.110077 10.436249 5.101987 13 6 0 -0.054145 9.196276 4.166175 14 6 0 -1.346337 8.333470 4.369395 15 6 0 -1.353801 7.107120 3.447216 16 6 0 -1.465595 7.886741 5.800969 17 6 0 -2.183932 7.265658 8.042402 18 6 0 -0.860452 7.030561 7.769083 19 6 0 2.978502 4.702151 11.282616 20 6 0 0.126827 6.442277 8.685264 21 6 0 -0.109328 6.379650 10.066513 22 6 0 0.819607 5.808321 10.920723 23 6 0 2.016522 5.291315 10.404249 24 6 0 2.268071 5.357345 9.027184 25 6 0 1.329792 5.927978 8.181114 26 6 0 0.055215 9.653473 2.715756 27 6 0 1.167898 9.302154 1.949858 28 6 0 1.271834 9.735543 0.636611 29 6 0 0.299808 10.520132 0.034605 30 6 0 -0.814515 10.878962 0.786477 31 6 0 -0.916007 10.444574 2.098261 32 1 0 3.979187 11.830552 6.180994 33 1 0 0.898914 12.577055 3.486891 34 1 0 0.941107 8.016212 5.314147 35 1 0 -2.210799 8.960859 4.134452 36 1 0 -2.736220 7.051291 8.945953 37 1 0 -1.019624 6.797836 10.483904 38 1 0 0.630317 5.767009 11.987980 39 1 0 3.194864 4.959094 8.628226 40 1 0 1.520243 5.973419 7.114745 41 1 0 1.947319 8.692785 2.389854 42 1 0 0.416223 10.840535 -0.994573 43 1 0 -1.606449 11.490953 0.368830 44 1 0 -0.933221 11.093088 4.814799 45 1 0 -0.267091 10.109908 6.131514 46 1 0 -0.465696 6.496700 3.625183 47 1 0 -2.241641 6.496291 3.630803 48 1 0 -1.360182 7.414576 2.398657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.914033 0.000000 3 F 8.714673 5.423028 0.000000 4 O 4.654191 4.245668 4.788076 0.000000 5 N 5.443828 3.906456 5.623202 2.836531 0.000000 6 N 5.903600 5.205914 6.265755 3.095822 1.350120 7 N 7.631652 5.377937 5.680034 4.467918 2.192043 8 N 2.556434 5.272023 7.426196 2.786431 4.362367 9 N 9.351241 12.706765 13.203604 9.050645 10.155664 10 C 7.190741 5.880038 6.243958 4.053792 2.080277 11 C 6.611941 4.067119 5.246400 3.776827 1.347196 12 C 4.095774 3.012153 5.829741 2.423593 1.444396 13 C 4.040236 2.888455 4.880552 1.401962 2.499407 14 C 2.846282 3.014857 5.877064 2.439584 3.847448 15 C 3.711752 3.825636 5.596531 2.955154 5.056073 16 C 1.739471 4.231870 7.165675 2.944410 4.255845 17 C 1.715629 6.335909 9.537162 5.002547 5.915454 18 C 2.544094 6.354596 8.796930 4.101842 5.326496 19 C 8.191459 11.589085 12.299652 8.015806 9.154724 20 C 3.984108 7.640853 9.504686 4.783043 6.033999 21 C 4.701857 8.726183 10.859423 6.104284 7.024141 22 C 6.076132 9.954499 11.663031 6.993263 7.934637 23 C 6.766732 10.229122 11.254204 6.800971 7.985477 24 C 6.296968 9.324834 9.952372 5.644163 7.127509 25 C 4.981499 8.004194 9.007624 4.505706 6.104379 26 C 5.264121 2.376628 3.625679 2.354878 3.033674 27 C 6.423554 3.626173 2.347884 2.642843 3.677296 28 C 7.591745 4.080529 1.342500 4.028605 4.700553 29 C 7.834991 3.617895 2.351017 4.942115 5.177633 30 C 6.920387 2.344230 3.608681 4.794216 4.739704 31 C 5.601239 1.355805 4.067503 3.683577 3.705220 32 H 7.965476 6.955314 6.912576 4.783933 3.122175 33 H 6.815490 3.471031 5.001943 4.255226 2.137403 34 H 4.138062 4.786803 5.736037 0.976108 3.190652 35 H 2.838294 2.296550 6.223333 3.356689 4.124980 36 H 2.450787 7.245445 10.616634 6.067196 6.841495 37 H 4.426347 8.729789 11.381760 6.602747 7.271139 38 H 6.774283 10.814086 12.710219 8.013952 8.781400 39 H 7.122323 9.769753 9.798472 5.832068 7.458266 40 H 4.923665 7.388807 8.000031 3.656908 5.610187 41 H 6.563218 4.514757 2.591318 2.241972 3.782012 42 H 8.868155 4.505889 2.593947 5.985873 6.147463 43 H 7.359369 2.554626 4.508897 5.764019 5.470083 44 H 4.174801 2.303110 6.135613 3.360344 2.074829 45 H 3.493159 3.828433 6.776568 2.736406 2.039078 46 H 4.209505 4.665175 5.473484 2.617622 5.173578 47 H 3.459208 4.408034 6.570407 3.940015 5.961215 48 H 4.605243 3.490040 4.876210 3.351796 5.267522 6 7 8 9 10 6 N 0.000000 7 N 2.264585 0.000000 8 N 4.406499 6.404920 0.000000 9 N 9.148679 11.214237 7.634709 0.000000 10 C 1.321474 1.358203 5.696499 9.897253 0.000000 11 C 2.204945 1.320257 5.652919 11.312481 2.084425 12 C 2.428143 3.602400 3.376098 10.056864 3.467322 13 C 3.306796 4.411891 2.980023 10.030805 4.294433 14 C 4.602289 5.899628 2.481137 10.057968 5.722607 15 C 5.738241 6.933558 3.178354 10.371903 6.780925 16 C 4.682815 6.417712 1.304008 8.895565 5.956070 17 C 5.989996 8.023619 2.306367 7.761157 7.307005 18 C 5.199123 7.338673 1.378534 6.863980 6.500981 19 C 8.211741 10.339269 6.489060 1.162768 9.046879 20 C 5.584357 7.826984 2.463025 5.394352 6.796837 21 C 6.487009 8.747655 3.731745 4.832771 7.654919 22 C 7.214668 9.465113 4.877404 3.510264 8.269597 23 C 7.152529 9.351215 5.091254 2.592470 8.109793 24 C 6.339536 8.490781 4.252999 3.512220 7.298168 25 C 5.504990 7.690825 2.872105 4.835158 6.601861 26 C 4.063416 4.396903 4.438709 11.374196 4.693343 27 C 4.452885 4.501046 5.199105 11.553194 4.829273 28 C 5.547469 5.095686 6.548963 12.870634 5.694085 29 C 6.236077 5.570616 7.221242 13.955055 6.372367 30 C 5.964928 5.481935 6.699628 13.817477 6.269108 31 C 4.946511 4.916804 5.372859 12.592682 5.480048 32 H 2.099718 2.149811 6.307466 9.579655 1.081588 33 H 3.233601 2.147167 6.158114 12.264634 3.144504 34 H 3.198754 4.961938 1.952137 8.185713 4.322154 35 H 5.083807 6.150686 3.322531 10.951295 6.148384 36 H 6.858997 8.915459 3.349718 7.714725 8.160306 37 H 6.846650 9.069351 4.071033 5.636597 8.042315 38 H 8.040658 10.273551 5.835949 3.490447 9.063675 39 H 6.610257 8.638675 4.893821 3.494576 7.445175 40 H 5.105669 7.179291 2.525426 5.649954 6.178642 41 H 4.238948 4.545259 4.943373 10.750571 4.619814 42 H 7.187025 6.301550 8.294848 14.959024 7.203648 43 H 6.757520 6.159989 7.458872 14.726058 7.038437 44 H 3.254903 3.967417 4.097462 10.992161 4.116634 45 H 2.502327 4.183618 2.760190 9.235447 3.735543 46 H 5.634058 6.948555 2.999457 9.649887 6.655281 47 H 6.631203 7.924817 3.473355 10.544553 7.738030 48 H 6.095814 6.954502 4.185890 11.337547 6.998129 11 12 13 14 15 11 C 0.000000 12 C 2.527049 0.000000 13 C 3.378936 1.554480 0.000000 14 C 4.800945 2.546902 1.567001 0.000000 15 C 5.892944 3.920231 2.563314 1.534406 0.000000 16 C 5.448989 2.970858 2.525792 1.504392 2.482027 17 C 7.215330 4.795786 4.825807 3.915708 4.672257 18 C 6.663049 4.390350 4.280351 3.673083 4.350608 19 C 10.351039 8.978830 8.946388 8.926553 9.270719 20 C 7.369784 5.371016 5.295227 4.936958 5.483742 21 C 8.356251 6.411124 6.538380 6.148557 6.774438 22 C 9.232445 7.492644 7.606944 7.347625 7.890747 23 C 9.233803 7.688092 7.645257 7.548708 7.940814 24 C 8.348694 6.845292 6.615096 6.604261 6.878641 25 C 7.375215 5.646128 5.358806 5.241876 5.567930 26 C 3.316103 2.516775 1.524697 2.537967 3.000711 27 C 3.723048 3.585430 2.533112 3.621309 3.663225 28 C 4.397038 4.726547 3.808785 4.770147 4.658547 29 C 4.720439 5.084624 4.352901 5.126567 5.101861 30 C 4.399731 4.394980 3.851227 4.427151 4.647274 31 C 3.703910 3.109978 2.564629 3.130494 3.626285 32 H 3.128650 4.453136 5.221751 6.623646 7.630538 33 H 1.081076 2.865249 3.577627 4.881392 5.915783 34 H 4.333139 2.646994 1.923777 2.495117 3.094912 35 H 4.932142 2.743344 2.169697 1.093668 2.154782 36 H 8.137953 5.755922 5.885641 4.951833 5.670125 37 H 8.599146 6.559753 6.826300 6.312855 7.051405 38 H 10.068786 8.352657 8.567905 8.278690 8.870020 39 H 8.597395 7.304535 6.958425 7.081424 7.221304 40 H 6.827079 5.160038 4.643229 4.617799 4.795433 41 H 3.993420 3.824685 2.722990 3.859515 3.811789 42 H 5.553983 6.132576 5.436741 6.177713 6.066371 43 H 5.054801 5.074870 4.700534 5.103125 5.362675 44 H 2.737098 1.091549 2.188923 2.825693 4.234986 45 H 3.304784 1.091365 2.177758 2.724990 4.171706 46 H 6.059563 4.222258 2.783838 2.168663 1.092252 47 H 6.849847 4.714999 3.515918 2.173088 1.093195 48 H 5.880692 4.242790 2.829188 2.174480 1.092724 16 17 18 19 20 16 C 0.000000 17 C 2.434291 0.000000 18 C 2.229959 1.371705 0.000000 19 C 7.742098 6.612207 5.701226 0.000000 20 C 3.597422 2.535909 1.469757 4.231587 0.000000 21 C 4.722886 3.030844 2.503209 3.718549 1.402690 22 C 5.979453 4.407925 3.774824 2.452633 2.424689 23 C 6.328630 5.207702 4.271539 1.429703 2.801886 24 C 5.544959 4.942851 3.764322 2.453766 2.424646 25 C 4.161254 3.762298 2.486489 3.720244 1.402069 26 C 3.866878 6.252087 5.766648 10.317572 6.778785 27 C 4.875422 7.245769 6.567931 10.561188 7.391104 28 C 6.130431 8.537470 7.920589 11.898957 8.771400 29 C 6.580452 8.993630 8.564197 12.943804 9.565183 30 C 5.875578 8.220688 7.973023 12.755741 9.108300 31 C 4.533719 6.859006 6.619426 11.510648 7.777821 32 H 6.733775 7.892219 6.998860 8.822813 7.081352 33 H 5.739766 7.646408 7.224690 11.274402 8.078039 34 H 2.458856 4.215753 3.200599 7.124367 3.808511 35 H 2.118097 4.259871 4.331286 9.806207 5.702424 36 H 3.493335 1.080453 2.214488 6.605793 2.938689 37 H 4.828508 2.745068 2.729423 4.584196 2.162378 38 H 6.867693 5.072822 4.649520 2.673094 3.408433 39 H 6.187438 5.881741 4.634079 2.675560 3.408216 40 H 3.781804 4.031295 2.685780 4.594975 2.151271 41 H 4.892177 7.145294 6.291476 9.801516 6.929009 42 H 7.644968 10.060192 9.640927 13.963324 10.636149 43 H 6.520608 8.778970 8.672679 13.646258 9.882128 44 H 3.396559 5.160515 5.023666 9.898400 6.142820 45 H 2.547184 3.926261 3.537809 8.143192 4.486461 46 H 2.768764 4.801610 4.196755 8.585989 5.094946 47 H 2.691694 4.478557 4.395281 9.434993 5.582127 48 H 3.436536 5.705489 5.407280 10.252130 6.532840 21 22 23 24 25 21 C 0.000000 22 C 1.385284 0.000000 23 C 2.412007 1.402371 0.000000 24 C 2.788787 2.426296 1.401408 0.000000 25 C 2.414499 2.789276 2.412315 1.386298 0.000000 26 C 8.048516 9.093457 9.054726 7.949061 6.736022 27 C 8.720804 9.633514 9.395941 8.176823 7.088006 28 C 10.104092 11.017737 10.756973 9.516450 8.451061 29 C 10.860486 11.873454 11.739555 10.554378 9.408207 30 C 10.337319 11.449222 11.477722 10.387485 9.153740 31 C 8.981502 10.116473 10.205158 9.166691 7.902174 32 H 7.843822 8.289466 8.028048 7.275378 6.772013 33 H 9.094823 10.054049 10.108457 9.202915 8.150560 34 H 5.134855 6.026876 5.872880 4.755739 3.568095 35 H 6.802071 8.073124 8.405126 7.548802 6.173300 36 H 2.933823 4.253069 5.273774 5.283840 4.287105 37 H 1.085234 2.133711 3.390300 3.873756 3.402830 38 H 2.148124 1.084700 2.157788 3.408280 3.873939 39 H 3.873543 3.408603 2.157109 1.084766 2.148753 40 H 3.396095 3.873450 3.395938 2.143879 1.084195 41 H 8.277166 9.075659 8.706625 7.435199 6.447030 42 H 11.938313 12.940640 12.778417 11.572827 10.448017 43 H 11.063989 12.227858 12.339817 11.296024 10.029955 44 H 7.104632 8.263381 8.579248 7.803281 6.567471 45 H 5.424383 6.528483 6.833008 6.115456 4.923357 46 H 6.452242 7.439810 7.319160 6.160619 4.929882 47 H 6.780762 7.936465 8.090951 7.124298 5.812353 48 H 7.837839 8.941876 8.944265 7.831589 6.548492 26 27 28 29 30 26 C 0.000000 27 C 1.395740 0.000000 28 C 2.410341 1.386812 0.000000 29 C 2.828338 2.430071 1.386660 0.000000 30 C 2.445480 2.787426 2.383845 1.391326 0.000000 31 C 1.396572 2.381136 2.725030 2.396370 1.385558 32 H 5.669666 5.674386 6.516058 7.282385 7.279143 33 H 3.139078 3.627644 4.041949 4.063021 3.620993 34 H 3.196414 3.608811 4.994479 5.878302 5.637139 35 H 2.761744 4.037887 4.996375 5.054031 4.103372 36 H 7.306080 8.321891 9.608063 10.033068 9.215263 37 H 8.345901 9.158974 10.528536 11.170687 10.523200 38 H 10.070227 10.655990 12.042191 12.867967 12.397308 39 H 8.176301 8.220180 9.506757 10.637519 10.611927 40 H 5.919477 6.154728 7.495432 8.502379 8.340409 41 H 2.146903 1.082785 2.148834 3.405978 3.870131 42 H 3.912287 3.406069 2.147985 1.084167 2.165256 43 H 3.412554 3.871369 3.381965 2.165183 1.084491 44 H 2.730472 3.978698 4.915531 4.969798 4.035755 45 H 3.461158 4.494209 5.718601 6.136934 5.427756 46 H 3.326202 3.653206 4.737159 5.446673 5.232986 47 H 4.010069 4.724764 5.639365 5.965140 5.416150 48 H 2.667688 3.186779 3.926729 4.241319 3.859902 31 32 33 34 35 31 C 0.000000 32 H 6.523233 0.000000 33 H 3.125654 4.159752 0.000000 34 H 4.437086 4.952832 4.913444 0.000000 35 H 2.832662 7.123160 4.813163 3.495504 0.000000 36 H 7.856108 8.693850 8.576108 5.257739 5.203178 37 H 9.144859 8.296468 9.275686 5.661740 6.812717 38 H 11.048858 9.038947 10.895750 7.049507 8.941505 39 H 9.467323 7.336283 9.473017 5.040686 8.088840 40 H 7.147843 6.420616 7.560118 2.783982 5.632727 41 H 3.369336 5.324173 4.170156 3.165707 4.517237 42 H 3.390758 8.072398 4.830322 6.931973 6.061462 43 H 2.136013 8.068204 4.144728 6.558966 4.576738 44 H 2.792928 5.151902 2.705960 3.637254 2.577107 45 H 4.098808 4.581915 3.800055 2.551744 3.014395 46 H 4.256757 7.398590 6.233138 2.672193 3.062159 47 H 4.437897 8.582338 6.845399 3.908157 2.515692 48 H 3.077079 7.894035 5.739248 3.762710 2.475383 36 37 38 39 40 36 H 0.000000 37 H 2.318670 0.000000 38 H 4.715599 2.459096 0.000000 39 H 6.297301 4.958470 4.303205 0.000000 40 H 4.757374 4.299049 4.958123 2.474639 0.000000 41 H 8.222680 8.826507 10.120211 7.376592 5.468266 42 H 11.095509 12.254000 13.940343 11.615096 9.522012 43 H 9.723890 11.166219 13.144250 11.573047 9.258875 44 H 6.054202 7.113045 9.070076 8.319207 6.125377 45 H 4.834542 5.520818 7.346040 6.689514 4.612142 46 H 5.811493 6.887639 8.465817 6.387048 4.049052 47 H 5.366886 6.967730 8.866927 7.542732 5.153932 48 H 6.700190 8.115884 9.931348 8.098480 5.710978 41 42 43 44 45 41 H 0.000000 42 H 4.290855 0.000000 43 H 4.954145 2.524503 0.000000 44 H 4.465347 5.969388 4.514219 0.000000 45 H 4.572950 7.195961 6.075335 1.773164 0.000000 46 H 3.488763 6.402252 6.070232 4.770801 4.401865 47 H 4.889982 6.879738 5.999216 4.923855 4.817742 48 H 3.545907 5.138756 4.560449 4.421706 4.732218 46 47 48 46 H 0.000000 47 H 1.775953 0.000000 48 H 1.773970 1.771553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303855 0.0721772 0.0653925 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.7115580330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.008478 -0.000265 0.003004 Rot= 1.000000 0.000104 -0.000134 0.000154 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. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2418 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3107 756. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19797449 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000112818 0.000068804 -0.000018601 2 9 -0.000277973 -0.000129109 0.000037007 3 9 -0.000339570 0.000120284 0.000181888 4 8 -0.000675764 -0.000320947 0.000594453 5 7 -0.000547893 -0.000552409 0.000021492 6 7 0.000005579 0.000187542 -0.000248331 7 7 -0.000303643 -0.000310951 0.000113384 8 7 0.000064349 0.000089271 -0.000246755 9 7 -0.000164685 0.000073133 -0.000085535 10 6 0.000326939 0.000106057 0.000097641 11 6 0.000239105 0.000309456 0.000053527 12 6 0.000271922 0.000186452 0.000146938 13 6 0.000173842 0.000034221 0.000084562 14 6 0.000252548 0.000045491 0.000052586 15 6 -0.000008649 0.000005815 0.000040057 16 6 0.000175280 -0.000203256 0.000059659 17 6 -0.000038976 0.000071448 0.000043485 18 6 0.000086055 -0.000043798 -0.000179095 19 6 0.000274929 -0.000127018 0.000133425 20 6 0.000038782 0.000006380 -0.000007932 21 6 0.000131563 -0.000095004 -0.000105978 22 6 -0.000024586 0.000041715 -0.000260064 23 6 0.000037451 -0.000034526 0.000081690 24 6 -0.000268685 0.000104278 0.000085779 25 6 -0.000054094 0.000014443 0.000068193 26 6 0.000029020 0.000016849 -0.000131169 27 6 -0.000066022 -0.000089105 -0.000054375 28 6 0.000372083 -0.000113224 -0.000285196 29 6 -0.000022856 0.000006981 0.000038230 30 6 0.000030305 -0.000033049 0.000022936 31 6 0.000166041 0.000052762 -0.000106106 32 1 0.000026627 0.000015781 0.000007515 33 1 -0.000006618 -0.000027823 -0.000092137 34 1 0.000202284 0.000263716 -0.000277232 35 1 -0.000084253 0.000212149 -0.000110599 36 1 0.000016510 0.000001940 -0.000003334 37 1 -0.000039589 0.000050227 -0.000016699 38 1 0.000066113 -0.000032371 0.000028996 39 1 0.000030556 -0.000012254 0.000056896 40 1 -0.000058228 0.000052336 -0.000016993 41 1 -0.000016297 0.000075944 0.000042675 42 1 0.000042640 -0.000022479 0.000011563 43 1 -0.000033209 0.000001114 0.000032176 44 1 0.000008931 -0.000040472 -0.000024765 45 1 0.000018417 -0.000023943 0.000127546 46 1 0.000012495 0.000032517 -0.000002188 47 1 -0.000003764 -0.000042287 0.000011725 48 1 0.000047806 0.000006920 -0.000002940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675764 RMS 0.000162745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522400 RMS 0.000113657 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.38D-06 DEPred=-1.65D-05 R= 2.05D-01 Trust test= 2.05D-01 RLast= 5.14D-02 DXMaxT set to 2.31D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00313 0.00535 0.00706 0.00913 Eigenvalues --- 0.01112 0.01165 0.01295 0.01532 0.01658 Eigenvalues --- 0.01695 0.01706 0.01761 0.01791 0.01967 Eigenvalues --- 0.02032 0.02069 0.02083 0.02131 0.02138 Eigenvalues --- 0.02172 0.02174 0.02174 0.02176 0.02204 Eigenvalues --- 0.02208 0.02210 0.02228 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02265 0.02347 0.02466 Eigenvalues --- 0.02517 0.02547 0.03101 0.04191 0.04486 Eigenvalues --- 0.04974 0.05391 0.05441 0.05590 0.05613 Eigenvalues --- 0.05915 0.06559 0.07556 0.09608 0.12646 Eigenvalues --- 0.15492 0.15997 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16055 0.16314 0.17082 Eigenvalues --- 0.17561 0.18835 0.20372 0.21934 0.22022 Eigenvalues --- 0.22352 0.22680 0.23087 0.23513 0.23682 Eigenvalues --- 0.23782 0.24243 0.24629 0.24890 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25062 0.25166 Eigenvalues --- 0.26084 0.26264 0.27441 0.29031 0.29423 Eigenvalues --- 0.30425 0.31111 0.33309 0.34413 0.34482 Eigenvalues --- 0.34486 0.34577 0.34601 0.34782 0.35319 Eigenvalues --- 0.35390 0.35414 0.35449 0.35483 0.35496 Eigenvalues --- 0.35559 0.35688 0.35810 0.35843 0.35956 Eigenvalues --- 0.37056 0.39989 0.41065 0.41671 0.42338 Eigenvalues --- 0.42895 0.43041 0.45110 0.45371 0.46022 Eigenvalues --- 0.46621 0.46648 0.46880 0.46962 0.47486 Eigenvalues --- 0.47718 0.48009 0.48082 0.49265 0.51976 Eigenvalues --- 0.52934 0.53722 0.54143 0.56895 0.59116 Eigenvalues --- 0.62532 0.64079 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.89622916D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62469 0.35467 0.05669 -0.14050 0.10446 Iteration 1 RMS(Cart)= 0.00772442 RMS(Int)= 0.00001410 Iteration 2 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28712 0.00003 0.00033 -0.00010 0.00023 3.28735 R2 3.24207 0.00003 0.00008 0.00006 0.00014 3.24221 R3 2.56210 0.00021 0.00014 0.00015 0.00029 2.56239 R4 2.53696 -0.00040 -0.00041 -0.00023 -0.00064 2.53631 R5 2.64933 -0.00029 -0.00039 -0.00018 -0.00057 2.64875 R6 1.84458 -0.00039 -0.00036 -0.00021 -0.00058 1.84400 R7 2.55136 0.00006 0.00002 -0.00003 -0.00001 2.55135 R8 2.54583 0.00015 0.00028 0.00010 0.00038 2.54621 R9 2.72951 -0.00036 -0.00034 -0.00042 -0.00076 2.72875 R10 2.49722 0.00004 -0.00004 0.00003 -0.00000 2.49722 R11 2.56663 -0.00013 -0.00004 -0.00011 -0.00015 2.56648 R12 2.49492 -0.00014 -0.00030 -0.00013 -0.00043 2.49450 R13 2.46422 -0.00026 -0.00014 -0.00015 -0.00029 2.46393 R14 2.60505 -0.00017 -0.00002 -0.00021 -0.00023 2.60482 R15 2.19731 -0.00019 -0.00004 -0.00007 -0.00011 2.19720 R16 2.04391 0.00003 -0.00002 0.00002 0.00000 2.04391 R17 2.04294 0.00006 0.00003 0.00009 0.00011 2.04305 R18 2.93754 -0.00001 0.00020 -0.00028 -0.00008 2.93746 R19 2.06273 -0.00002 0.00000 0.00010 0.00011 2.06284 R20 2.06238 0.00012 0.00002 0.00025 0.00027 2.06265 R21 2.96120 -0.00052 0.00016 -0.00105 -0.00089 2.96032 R22 2.88126 0.00016 0.00002 0.00023 0.00024 2.88150 R23 2.89961 -0.00003 -0.00005 0.00000 -0.00005 2.89956 R24 2.84289 -0.00038 0.00006 -0.00068 -0.00063 2.84226 R25 2.06673 0.00021 0.00011 0.00018 0.00030 2.06703 R26 2.06406 -0.00001 -0.00004 0.00002 -0.00002 2.06403 R27 2.06584 0.00003 0.00001 0.00006 0.00007 2.06591 R28 2.06495 0.00000 0.00003 -0.00004 -0.00001 2.06494 R29 2.59215 0.00011 -0.00002 0.00013 0.00011 2.59225 R30 2.04176 -0.00001 -0.00001 -0.00003 -0.00003 2.04173 R31 2.77744 -0.00006 -0.00001 -0.00009 -0.00010 2.77734 R32 2.70175 0.00013 0.00003 0.00019 0.00021 2.70196 R33 2.65070 -0.00015 -0.00006 -0.00020 -0.00026 2.65044 R34 2.64953 -0.00020 -0.00003 -0.00029 -0.00031 2.64921 R35 2.61781 -0.00002 -0.00005 0.00002 -0.00003 2.61778 R36 2.05080 0.00005 0.00004 0.00006 0.00010 2.05089 R37 2.65010 -0.00011 -0.00001 -0.00018 -0.00018 2.64991 R38 2.04979 0.00002 0.00003 0.00001 0.00004 2.04983 R39 2.64828 -0.00011 -0.00003 -0.00014 -0.00017 2.64811 R40 2.61972 0.00000 -0.00006 0.00006 -0.00000 2.61972 R41 2.04991 0.00001 0.00003 -0.00001 0.00002 2.04993 R42 2.04883 0.00001 0.00001 0.00002 0.00002 2.04886 R43 2.63757 0.00000 -0.00001 -0.00003 -0.00004 2.63753 R44 2.63914 0.00001 -0.00004 0.00004 -0.00001 2.63913 R45 2.62069 0.00005 0.00006 0.00002 0.00008 2.62078 R46 2.04617 -0.00004 0.00000 -0.00005 -0.00004 2.04612 R47 2.62041 -0.00003 0.00008 -0.00008 0.00000 2.62041 R48 2.62922 0.00002 -0.00004 0.00005 0.00001 2.62923 R49 2.04878 -0.00001 0.00001 -0.00003 -0.00002 2.04876 R50 2.61832 -0.00006 -0.00002 -0.00007 -0.00009 2.61824 R51 2.04939 0.00001 0.00001 0.00002 0.00002 2.04942 A1 1.56353 -0.00019 -0.00001 -0.00038 -0.00039 1.56314 A2 1.86080 0.00015 0.00017 0.00093 0.00111 1.86190 A3 1.91397 -0.00021 -0.00016 -0.00015 -0.00031 1.91366 A4 2.10529 0.00012 -0.00047 0.00030 -0.00018 2.10511 A5 2.26330 0.00009 0.00061 -0.00013 0.00048 2.26378 A6 1.78498 0.00024 0.00011 0.00020 0.00030 1.78528 A7 1.78348 0.00025 0.00014 0.00021 0.00035 1.78383 A8 1.96232 -0.00012 0.00007 -0.00032 -0.00026 1.96206 A9 2.01337 -0.00025 -0.00009 -0.00023 -0.00032 2.01305 A10 2.12020 0.00014 0.00008 0.00014 0.00022 2.12042 A11 2.14959 0.00011 0.00001 0.00009 0.00010 2.14969 A12 1.92896 -0.00002 0.00001 -0.00003 -0.00002 1.92894 A13 2.14609 0.00001 -0.00005 0.00009 0.00004 2.14613 A14 2.20808 0.00001 0.00004 -0.00005 -0.00001 2.20807 A15 1.96974 -0.00016 -0.00017 -0.00017 -0.00034 1.96941 A16 1.90260 0.00008 0.00053 -0.00005 0.00047 1.90307 A17 1.85384 0.00002 -0.00031 0.00013 -0.00018 1.85366 A18 1.92703 0.00001 -0.00014 -0.00019 -0.00033 1.92670 A19 1.91193 0.00006 0.00009 0.00008 0.00017 1.91210 A20 1.89614 -0.00001 0.00000 0.00023 0.00023 1.89637 A21 1.92014 -0.00016 0.00022 -0.00030 -0.00008 1.92006 A22 1.92661 -0.00009 0.00005 -0.00106 -0.00101 1.92560 A23 1.86880 0.00020 -0.00019 0.00090 0.00071 1.86951 A24 1.90865 0.00012 0.00036 -0.00047 -0.00011 1.90855 A25 1.91354 0.00016 0.00006 0.00053 0.00059 1.91413 A26 1.92583 -0.00024 -0.00052 0.00044 -0.00008 1.92575 A27 1.94565 0.00013 -0.00031 0.00010 -0.00021 1.94544 A28 1.93081 -0.00030 0.00038 -0.00199 -0.00161 1.92919 A29 1.88398 -0.00001 -0.00017 0.00045 0.00028 1.88426 A30 1.91154 0.00001 0.00017 -0.00045 -0.00028 1.91126 A31 1.90237 -0.00003 -0.00006 0.00090 0.00084 1.90321 A32 1.88821 0.00019 -0.00002 0.00109 0.00107 1.88928 A33 1.92280 -0.00005 -0.00026 -0.00018 -0.00044 1.92236 A34 1.92794 0.00004 0.00018 0.00017 0.00035 1.92829 A35 1.93035 -0.00001 -0.00006 0.00007 0.00001 1.93037 A36 1.89729 0.00000 0.00013 -0.00007 0.00006 1.89735 A37 1.89478 -0.00000 -0.00008 -0.00014 -0.00022 1.89456 A38 1.88980 0.00001 0.00009 0.00015 0.00024 1.89003 A39 1.98100 0.00026 -0.00008 0.00053 0.00045 1.98145 A40 2.13810 0.00026 -0.00042 0.00061 0.00019 2.13829 A41 2.16373 -0.00052 0.00049 -0.00105 -0.00057 2.16316 A42 1.92840 0.00001 -0.00005 0.00015 0.00010 1.92850 A43 2.10751 0.00001 0.00022 -0.00011 0.00011 2.10762 A44 2.24698 -0.00002 -0.00019 -0.00003 -0.00022 2.24676 A45 1.98943 0.00005 0.00008 0.00003 0.00011 1.98954 A46 2.08866 -0.00006 -0.00004 -0.00014 -0.00018 2.08848 A47 2.20496 0.00002 -0.00004 0.00012 0.00008 2.20504 A48 2.11602 0.00006 0.00009 0.00015 0.00024 2.11626 A49 2.09326 -0.00001 -0.00004 -0.00002 -0.00006 2.09320 A50 2.07391 -0.00005 -0.00005 -0.00014 -0.00018 2.07372 A51 2.10915 0.00003 0.00002 0.00008 0.00010 2.10925 A52 2.09757 -0.00006 -0.00010 -0.00017 -0.00027 2.09730 A53 2.07629 0.00002 0.00008 0.00008 0.00017 2.07646 A54 2.09126 0.00008 0.00010 0.00018 0.00028 2.09154 A55 2.10064 0.00004 0.00011 0.00016 0.00026 2.10091 A56 2.09124 -0.00012 -0.00021 -0.00033 -0.00054 2.09070 A57 2.09432 0.00009 0.00007 0.00018 0.00025 2.09457 A58 2.09710 0.00009 0.00011 0.00021 0.00032 2.09742 A59 2.09176 -0.00018 -0.00019 -0.00038 -0.00057 2.09119 A60 2.09164 0.00012 0.00014 0.00028 0.00042 2.09206 A61 2.09146 -0.00013 -0.00021 -0.00034 -0.00054 2.09091 A62 2.10008 0.00000 0.00006 0.00006 0.00013 2.10021 A63 2.10859 -0.00000 -0.00003 -0.00002 -0.00004 2.10855 A64 2.08175 -0.00008 -0.00018 -0.00023 -0.00041 2.08134 A65 2.09282 0.00008 0.00021 0.00025 0.00045 2.09327 A66 2.09868 0.00009 0.00003 0.00002 0.00005 2.09873 A67 2.14193 -0.00009 -0.00008 -0.00004 -0.00012 2.14181 A68 2.04244 0.00000 0.00006 0.00001 0.00007 2.04252 A69 2.09522 0.00001 0.00004 0.00002 0.00006 2.09528 A70 2.08578 -0.00005 -0.00019 -0.00009 -0.00028 2.08550 A71 2.10218 0.00004 0.00014 0.00008 0.00022 2.10240 A72 2.07135 0.00007 0.00018 0.00008 0.00026 2.07161 A73 2.07606 -0.00002 0.00001 -0.00006 -0.00005 2.07600 A74 2.13577 -0.00005 -0.00019 -0.00002 -0.00021 2.13557 A75 2.06319 0.00003 0.00015 0.00000 0.00015 2.06334 A76 2.09910 -0.00006 -0.00027 -0.00010 -0.00036 2.09873 A77 2.12090 0.00003 0.00012 0.00009 0.00021 2.12111 A78 2.08224 0.00001 -0.00004 0.00003 -0.00000 2.08224 A79 2.12032 0.00004 0.00015 0.00009 0.00024 2.12056 A80 2.08063 -0.00005 -0.00011 -0.00013 -0.00024 2.08039 A81 2.08414 0.00000 0.00003 0.00006 0.00009 2.08423 A82 2.05154 0.00000 0.00000 -0.00001 -0.00001 2.05153 A83 2.14750 -0.00001 -0.00003 -0.00004 -0.00007 2.14742 A84 3.14134 -0.00010 -0.00086 -0.00096 -0.00183 3.13952 A85 3.14327 0.00003 0.00104 -0.00105 -0.00000 3.14327 D1 0.00033 0.00001 0.00092 -0.00194 -0.00102 -0.00069 D2 3.11405 0.00004 0.00025 0.00165 0.00191 3.11596 D3 0.00748 -0.00002 -0.00083 0.00125 0.00042 0.00789 D4 -3.10979 -0.00000 -0.00007 0.00061 0.00054 -3.10925 D5 1.23527 -0.00018 -0.00547 -0.00032 -0.00579 1.22947 D6 -0.87272 -0.00016 -0.00610 0.00114 -0.00496 -0.87768 D7 -2.96955 0.00005 -0.00538 0.00067 -0.00471 -2.97426 D8 0.00320 -0.00000 -0.00005 0.00027 0.00022 0.00341 D9 3.11017 0.00001 -0.00069 0.00060 -0.00008 3.11009 D10 -0.00492 0.00001 -0.00007 0.00007 -0.00000 -0.00492 D11 -3.13609 -0.00004 -0.00033 -0.00090 -0.00123 -3.13732 D12 -3.10781 0.00000 0.00068 -0.00032 0.00035 -3.10745 D13 0.04420 -0.00005 0.00041 -0.00129 -0.00088 0.04333 D14 -1.58512 -0.00001 -0.00102 0.00032 -0.00071 -1.58583 D15 2.55023 0.00003 -0.00112 0.00072 -0.00040 2.54984 D16 0.51010 -0.00001 -0.00121 0.00041 -0.00080 0.50930 D17 1.51411 -0.00001 -0.00182 0.00073 -0.00109 1.51302 D18 -0.63372 0.00003 -0.00192 0.00113 -0.00079 -0.63450 D19 -2.67385 -0.00001 -0.00201 0.00082 -0.00119 -2.67504 D20 -0.00057 -0.00001 0.00016 -0.00053 -0.00037 -0.00094 D21 3.13340 -0.00000 -0.00007 0.00002 -0.00006 3.13334 D22 -0.00225 0.00001 -0.00020 0.00057 0.00037 -0.00187 D23 -3.13607 0.00001 0.00004 0.00001 0.00005 -3.13602 D24 0.00419 -0.00001 0.00015 -0.00036 -0.00021 0.00398 D25 3.13490 0.00004 0.00042 0.00066 0.00108 3.13598 D26 -0.00810 0.00001 -0.00074 0.00207 0.00132 -0.00678 D27 -3.12135 -0.00004 -0.00005 -0.00161 -0.00166 -3.12302 D28 0.01421 -0.00003 0.00008 -0.00109 -0.00100 0.01321 D29 3.13980 -0.00001 0.00007 -0.00088 -0.00081 3.13899 D30 0.89368 0.00012 -0.00118 0.00041 -0.00077 0.89290 D31 3.01243 -0.00001 -0.00075 -0.00140 -0.00215 3.01029 D32 -1.15712 -0.00013 -0.00112 -0.00082 -0.00194 -1.15906 D33 3.02786 0.00012 -0.00072 0.00008 -0.00064 3.02721 D34 -1.13657 -0.00001 -0.00028 -0.00173 -0.00201 -1.13859 D35 0.97706 -0.00013 -0.00066 -0.00115 -0.00181 0.97525 D36 -1.16784 0.00016 -0.00075 0.00029 -0.00046 -1.16830 D37 0.95091 0.00002 -0.00031 -0.00152 -0.00183 0.94909 D38 3.06455 -0.00010 -0.00068 -0.00094 -0.00162 3.06292 D39 -1.04534 -0.00009 -0.00231 0.00033 -0.00198 -1.04732 D40 1.08622 -0.00019 -0.00204 -0.00157 -0.00361 1.08261 D41 -3.13411 -0.00013 -0.00194 -0.00112 -0.00307 -3.13718 D42 3.12301 0.00009 -0.00285 0.00168 -0.00117 3.12184 D43 -1.02862 -0.00001 -0.00258 -0.00022 -0.00280 -1.03142 D44 1.03423 0.00005 -0.00248 0.00023 -0.00225 1.03198 D45 1.01685 -0.00004 -0.00283 0.00105 -0.00178 1.01507 D46 -3.13478 -0.00014 -0.00256 -0.00085 -0.00342 -3.13819 D47 -1.07193 -0.00008 -0.00246 -0.00040 -0.00287 -1.07479 D48 -0.01120 -0.00015 -0.00679 -0.00145 -0.00824 -0.01944 D49 -3.13537 -0.00021 -0.00782 -0.00096 -0.00878 3.13904 D50 2.07144 -0.00013 -0.00660 -0.00099 -0.00760 2.06384 D51 -1.05274 -0.00019 -0.00764 -0.00050 -0.00813 -1.06087 D52 -2.10852 -0.00003 -0.00644 -0.00096 -0.00740 -2.11592 D53 1.05050 -0.00009 -0.00747 -0.00046 -0.00794 1.04256 D54 1.00552 -0.00013 0.00025 -0.00242 -0.00217 1.00335 D55 3.10193 -0.00013 0.00036 -0.00251 -0.00215 3.09978 D56 -1.08931 -0.00009 0.00055 -0.00217 -0.00162 -1.09093 D57 -1.13711 0.00015 -0.00014 0.00036 0.00021 -1.13690 D58 0.95930 0.00015 -0.00003 0.00026 0.00023 0.95953 D59 3.05124 0.00019 0.00016 0.00060 0.00076 3.05201 D60 3.08338 -0.00007 -0.00019 -0.00122 -0.00141 3.08196 D61 -1.10340 -0.00007 -0.00007 -0.00132 -0.00139 -1.10479 D62 0.98854 -0.00003 0.00011 -0.00098 -0.00086 0.98768 D63 2.36651 -0.00007 -0.00098 -0.00149 -0.00248 2.36403 D64 -0.80590 -0.00002 -0.00173 0.00250 0.00077 -0.80513 D65 -1.76525 -0.00009 -0.00101 -0.00301 -0.00402 -1.76927 D66 1.34553 -0.00004 -0.00176 0.00099 -0.00077 1.34476 D67 0.30624 -0.00001 -0.00099 -0.00155 -0.00254 0.30370 D68 -2.86617 0.00004 -0.00174 0.00245 0.00071 -2.86546 D69 -0.01367 0.00003 0.00061 -0.00039 0.00022 -0.01345 D70 -3.13800 0.00002 0.00062 -0.00061 0.00001 -3.13799 D71 3.10112 0.00001 -0.00022 0.00031 0.00008 3.10120 D72 -0.02321 -0.00000 -0.00021 0.00009 -0.00012 -0.02334 D73 2.86107 0.00001 -0.00066 0.00076 0.00009 2.86116 D74 -0.28303 0.00000 -0.00078 0.00074 -0.00004 -0.28306 D75 -0.29867 0.00002 -0.00068 0.00099 0.00031 -0.29836 D76 2.84042 0.00002 -0.00079 0.00097 0.00018 2.84060 D77 3.12742 -0.00001 -0.00022 -0.00008 -0.00030 3.12712 D78 -0.03454 -0.00002 -0.00038 -0.00028 -0.00066 -0.03520 D79 -0.01170 -0.00000 -0.00011 -0.00006 -0.00017 -0.01187 D80 3.10953 -0.00001 -0.00027 -0.00026 -0.00054 3.10899 D81 -3.13059 0.00001 0.00021 0.00012 0.00033 -3.13026 D82 0.00339 0.00001 0.00023 0.00028 0.00051 0.00390 D83 0.00856 0.00001 0.00010 0.00010 0.00020 0.00877 D84 -3.14064 0.00001 0.00012 0.00026 0.00038 -3.14026 D85 0.00647 -0.00000 0.00002 -0.00004 -0.00002 0.00644 D86 3.13807 -0.00000 -0.00003 -0.00008 -0.00011 3.13797 D87 -3.11501 0.00001 0.00019 0.00016 0.00035 -3.11466 D88 0.01660 0.00001 0.00014 0.00012 0.00026 0.01686 D89 3.14041 0.00000 0.00008 0.00010 0.00018 3.14059 D90 0.00204 0.00000 0.00007 0.00012 0.00018 0.00222 D91 0.00875 0.00001 0.00012 0.00014 0.00026 0.00900 D92 -3.12962 0.00001 0.00012 0.00015 0.00026 -3.12936 D93 3.13970 -0.00000 -0.00008 -0.00007 -0.00014 3.13955 D94 0.00114 -0.00001 -0.00011 -0.00018 -0.00030 0.00084 D95 -0.00513 -0.00000 -0.00007 -0.00008 -0.00015 -0.00528 D96 3.13950 -0.00001 -0.00010 -0.00020 -0.00030 3.13920 D97 -0.00025 -0.00000 -0.00001 -0.00003 -0.00004 -0.00030 D98 -3.13418 -0.00001 -0.00004 -0.00019 -0.00022 -3.13441 D99 3.13829 0.00000 0.00002 0.00009 0.00011 3.13839 D100 0.00436 -0.00000 -0.00000 -0.00007 -0.00007 0.00429 D101 -3.12620 -0.00001 -0.00023 0.00017 -0.00006 -3.12626 D102 0.01245 -0.00006 -0.00086 -0.00023 -0.00109 0.01136 D103 -0.00106 0.00005 0.00074 -0.00029 0.00044 -0.00062 D104 3.13759 -0.00000 0.00011 -0.00070 -0.00059 3.13700 D105 -0.01171 -0.00011 -0.00076 -0.00073 -0.00149 -0.01319 D106 3.12569 0.00003 0.00026 -0.00005 0.00021 3.12590 D107 -3.13641 -0.00017 -0.00175 -0.00025 -0.00201 -3.13841 D108 0.00099 -0.00004 -0.00074 0.00043 -0.00031 0.00068 D109 -3.14100 -0.00002 -0.00024 0.00006 -0.00018 -3.14118 D110 0.00031 -0.00002 -0.00023 0.00003 -0.00020 0.00011 D111 0.00356 0.00003 0.00040 0.00047 0.00087 0.00443 D112 -3.13831 0.00003 0.00040 0.00043 0.00084 -3.13747 D113 -3.14131 -0.00002 -0.00032 0.00010 -0.00022 -3.14153 D114 -0.00103 0.00001 0.00004 -0.00000 0.00004 -0.00099 D115 0.00057 -0.00002 -0.00032 0.00013 -0.00019 0.00038 D116 3.14085 0.00001 0.00004 0.00003 0.00007 3.14091 D117 -0.00065 0.00003 0.00034 -0.00001 0.00033 -0.00032 D118 3.14153 0.00006 0.00063 0.00006 0.00069 -3.14097 D119 -3.14091 0.00000 -0.00003 0.00009 0.00006 -3.14084 D120 0.00127 0.00003 0.00027 0.00016 0.00043 0.00170 D121 3.13734 0.00013 0.00120 0.00039 0.00159 3.13893 D122 -0.00014 -0.00000 0.00020 -0.00028 -0.00008 -0.00021 D123 -0.00483 0.00010 0.00091 0.00032 0.00124 -0.00359 D124 3.14088 -0.00003 -0.00009 -0.00034 -0.00043 3.14045 Item Value Threshold Converged? Maximum Force 0.000522 0.000002 NO RMS Force 0.000114 0.000001 NO Maximum Displacement 0.034156 0.000006 NO RMS Displacement 0.007726 0.000004 NO Predicted change in Energy=-9.441094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965159 7.966045 6.684346 2 9 0 -2.023793 10.802875 2.788832 3 9 0 2.365728 9.388511 -0.064357 4 8 0 1.084060 8.435475 4.450889 5 7 0 1.116369 11.193958 5.105599 6 7 0 2.089418 10.919028 6.000251 7 7 0 2.739133 12.580041 4.605295 8 7 0 -0.483184 7.383899 6.489237 9 7 0 3.763882 4.218677 11.988140 10 6 0 3.036119 11.775190 5.658155 11 6 0 1.522754 12.180984 4.283342 12 6 0 -0.114230 10.438492 5.102158 13 6 0 -0.057752 9.197541 4.167746 14 6 0 -1.350666 8.336381 4.369732 15 6 0 -1.358227 7.110044 3.447581 16 6 0 -1.468521 7.889292 5.800962 17 6 0 -2.182710 7.272028 8.044401 18 6 0 -0.860249 7.034301 7.768152 19 6 0 2.982944 4.700088 11.273806 20 6 0 0.128140 6.444921 8.682342 21 6 0 -0.104632 6.383230 10.064069 22 6 0 0.825289 5.810499 10.916243 23 6 0 2.019988 5.290947 10.397465 24 6 0 2.268023 5.356314 9.019823 25 6 0 1.328889 5.928377 8.175672 26 6 0 0.054739 9.652322 2.716672 27 6 0 1.172690 9.306342 1.956071 28 6 0 1.279309 9.737489 0.642253 29 6 0 0.304606 10.514435 0.034688 30 6 0 -0.815223 10.867493 0.781100 31 6 0 -0.919229 10.435492 2.093425 32 1 0 3.974292 11.824016 6.194142 33 1 0 0.906893 12.573482 3.486149 34 1 0 0.935389 8.021168 5.321773 35 1 0 -2.214601 8.964839 4.134974 36 1 0 -2.733092 7.059154 8.949446 37 1 0 -1.013063 6.803670 10.483389 38 1 0 0.638804 5.769928 11.984043 39 1 0 3.193298 4.956320 8.619055 40 1 0 1.516686 5.973520 7.108806 41 1 0 1.954409 8.703658 2.401111 42 1 0 0.423361 10.833161 -0.994733 43 1 0 -1.609813 11.472879 0.358861 44 1 0 -0.935211 11.096540 4.811354 45 1 0 -0.275124 10.113590 6.131691 46 1 0 -0.469628 6.500300 3.625324 47 1 0 -2.245631 6.498601 3.631456 48 1 0 -1.364835 7.417476 2.399021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910072 0.000000 3 F 8.717039 5.423008 0.000000 4 O 4.648104 4.245676 4.789404 0.000000 5 N 5.437899 3.921858 5.616848 2.835299 0.000000 6 N 5.893798 5.219694 6.260855 3.095045 1.350116 7 N 7.625639 5.398456 5.668417 4.465483 2.192007 8 N 2.556788 5.268384 7.421884 2.777936 4.357702 9 N 9.351630 12.707325 13.188809 9.042841 10.150529 10 C 7.181783 5.897552 6.236410 4.052373 2.080526 11 C 6.608472 4.087877 5.235551 3.774833 1.347396 12 C 4.091957 3.021702 5.826279 2.423248 1.443993 13 C 4.037682 2.888566 4.880617 1.401660 2.498762 14 C 2.846256 3.005984 5.880452 2.438093 3.846233 15 C 3.713706 3.809715 5.602942 2.954346 5.054800 16 C 1.739593 4.227318 7.165967 2.938824 4.252764 17 C 1.715703 6.333494 9.535185 4.993869 5.907793 18 C 2.544293 6.352134 8.791896 4.092415 5.319676 19 C 8.192042 11.589055 12.284796 8.006939 9.148837 20 C 3.984258 7.639112 9.496118 4.772974 6.026860 21 C 4.702175 8.726139 10.849857 6.093643 7.015723 22 C 6.076415 9.954692 11.651124 6.982712 7.926534 23 C 6.767207 10.228627 11.240965 6.791597 7.979092 24 C 6.296932 9.322552 9.939341 5.635438 7.122187 25 C 4.981465 8.001203 8.996979 4.496608 6.098922 26 C 5.263625 2.376820 3.625519 2.355362 3.034909 27 C 6.424545 3.626377 2.347812 2.643933 3.672301 28 C 7.593445 4.080849 1.342159 4.029772 4.697798 29 C 7.836045 3.618003 2.350689 4.942919 5.180236 30 C 6.920184 2.344313 3.608412 4.794720 4.747517 31 C 5.600050 1.355959 4.067325 3.683866 3.713774 32 H 7.954887 6.972509 6.905648 4.782738 3.122438 33 H 6.815404 3.494313 4.987818 4.252672 2.137659 34 H 4.132060 4.786485 5.738109 0.975803 3.185292 35 H 2.839054 2.286237 6.228426 3.355770 4.123887 36 H 2.450915 7.243736 10.614731 6.058211 6.833016 37 H 4.426570 8.730488 11.373328 6.591796 7.261525 38 H 6.774826 10.815354 12.698045 8.003237 8.772751 39 H 7.122369 9.766870 9.784214 5.824690 7.454270 40 H 4.923135 7.383755 7.989825 3.648686 5.605896 41 H 6.564475 4.514768 2.591667 2.242993 3.770697 42 H 8.869649 4.506089 2.593338 5.986670 6.150161 43 H 7.358438 2.554417 4.508728 5.764327 5.481002 44 H 4.174780 2.315565 6.130752 3.359860 2.074862 45 H 3.486211 3.835057 6.774279 2.736521 2.038704 46 H 4.211139 4.650516 5.476747 2.615417 5.170785 47 H 3.462838 4.391583 6.578393 3.938248 5.960077 48 H 4.607165 3.470894 4.885725 3.353143 5.267234 6 7 8 9 10 6 N 0.000000 7 N 2.264287 0.000000 8 N 4.399377 6.397848 0.000000 9 N 9.140751 11.201291 7.635059 0.000000 10 C 1.321472 1.358123 5.688552 9.884293 0.000000 11 C 2.204863 1.320030 5.648166 11.304198 2.084479 12 C 2.427664 3.602053 3.375004 10.056967 3.467073 13 C 3.306348 4.410819 2.976510 10.027589 4.293907 14 C 4.600308 5.898356 2.480332 10.057545 5.720955 15 C 5.736788 6.931777 3.176849 10.370011 6.779418 16 C 4.677387 6.413821 1.303854 8.895652 5.950830 17 C 5.977478 8.014175 2.306391 7.761313 7.294438 18 C 5.188170 7.329014 1.378412 6.864301 6.489207 19 C 8.202681 10.325800 6.489143 1.162709 9.033019 20 C 5.572957 7.815324 2.462743 5.394727 6.783349 21 C 6.473170 8.734167 3.731496 4.832467 7.638693 22 C 7.201532 9.450797 4.877096 3.509728 8.253048 23 C 7.142521 9.337949 5.091224 2.592523 8.095616 24 C 6.331943 8.478929 4.252541 3.513220 7.286478 25 C 5.497040 7.679909 2.871622 4.836029 6.590732 26 C 4.065263 4.398229 4.434789 11.368481 4.695479 27 C 4.449331 4.493244 5.194931 11.543007 4.824210 28 C 5.546211 5.090863 6.544692 12.859219 5.691913 29 C 6.239967 5.575312 7.216791 13.945901 6.377621 30 C 5.973202 5.494610 6.695410 13.812049 6.280320 31 C 4.954700 4.928711 5.368940 12.589110 5.490616 32 H 2.099844 2.149796 6.298477 9.563256 1.081588 33 H 3.233620 2.147006 6.154886 12.257610 3.144596 34 H 3.192133 4.954812 1.944591 8.179227 4.314963 35 H 5.081604 6.150640 3.322609 10.951736 6.147212 36 H 6.844923 8.904891 3.349652 7.714443 8.146004 37 H 6.830819 9.055244 4.070711 5.636104 8.024636 38 H 8.026411 10.258408 5.835808 3.488912 9.045836 39 H 6.605344 8.627726 4.893443 3.495770 7.435633 40 H 5.100487 7.169942 2.524384 5.651306 6.170288 41 H 4.228463 4.527755 4.939272 10.737801 4.605729 42 H 7.191170 6.306719 8.290298 14.948761 7.209358 43 H 6.768777 6.178296 7.454567 14.722098 7.053977 44 H 3.254745 3.967876 4.099185 10.995123 4.116929 45 H 2.501413 4.183182 2.760858 9.239132 3.734901 46 H 5.631532 6.944044 2.997153 9.647025 6.651852 47 H 6.629028 7.923393 3.472303 10.542602 7.736071 48 H 6.096030 6.954299 4.184293 11.335222 6.998573 11 12 13 14 15 11 C 0.000000 12 C 2.527143 0.000000 13 C 3.378209 1.554437 0.000000 14 C 4.800518 2.546388 1.566531 0.000000 15 C 5.891772 3.919658 2.562716 1.534380 0.000000 16 C 5.446973 2.969991 2.523723 1.504059 2.481490 17 C 7.209291 4.791858 4.821981 3.915142 4.672982 18 C 6.656647 4.387776 4.276275 3.672217 4.349833 19 C 10.342270 8.978363 8.942539 8.925751 9.268411 20 C 7.361968 5.368898 5.290846 4.935898 5.482189 21 C 8.347403 6.408260 6.533695 6.147590 6.773306 22 C 9.223064 7.490300 7.602238 7.346540 7.889072 23 C 9.225094 7.687157 7.641197 7.547817 7.938661 24 C 8.340612 6.844835 6.611121 6.602958 6.875692 25 C 7.367693 5.645371 5.354781 5.240579 5.565228 26 C 3.317176 2.517371 1.524827 2.537611 2.998979 27 C 3.715145 3.582707 2.533246 3.624074 3.667952 28 C 4.391749 4.724839 3.808986 4.772208 4.661537 29 C 4.723593 5.085316 4.352893 5.126056 5.099287 30 C 4.411020 4.398520 3.851217 4.423970 4.639332 31 C 3.715610 3.114564 2.564658 3.126337 3.617328 32 H 3.128677 4.452877 5.221306 6.621725 7.628950 33 H 1.081137 2.865722 3.576604 4.881631 5.914508 34 H 4.327517 2.644501 1.924048 2.496354 3.098937 35 H 4.932892 2.742017 2.169613 1.093826 2.155493 36 H 8.131290 5.751520 5.881734 4.951382 5.671275 37 H 8.589905 6.555721 6.821333 6.311892 7.050929 38 H 10.059016 8.350023 8.563190 8.277826 8.868778 39 H 8.589814 7.304965 6.954958 7.080195 7.217967 40 H 6.820256 5.159699 4.639289 4.615988 4.791803 41 H 3.977551 3.818975 2.722814 3.864439 3.822076 42 H 5.557280 6.133257 5.436718 6.177262 6.063811 43 H 5.071088 5.079921 4.700389 5.098222 5.351431 44 H 2.737956 1.091606 2.188689 2.825970 4.234497 45 H 3.304978 1.091507 2.177953 2.723924 4.171192 46 H 6.055802 4.220983 2.781900 2.168309 1.092240 47 H 6.849464 4.714719 3.515494 2.173350 1.093233 48 H 5.880462 4.242346 2.829396 2.174463 1.092720 16 17 18 19 20 16 C 0.000000 17 C 2.433948 0.000000 18 C 2.229539 1.371762 0.000000 19 C 7.742002 6.612708 5.701605 0.000000 20 C 3.596928 2.535962 1.469703 4.232025 0.000000 21 C 4.722552 3.031077 2.503215 3.718811 1.402554 22 C 5.979051 4.408129 3.774812 2.452823 2.424628 23 C 6.328423 5.208096 4.271807 1.429815 2.802212 24 C 5.544260 4.942715 3.764095 2.454013 2.424471 25 C 4.160522 3.762175 2.486256 3.720622 1.401902 26 C 3.865416 6.249534 5.762698 10.311331 6.773628 27 C 4.875163 7.243267 6.563178 10.550583 7.383870 28 C 6.130144 8.535565 7.916019 11.887291 8.764087 29 C 6.579154 8.991966 8.560063 12.934369 9.558975 30 C 5.873286 8.219059 7.969585 12.749896 9.103774 31 C 4.531080 6.856968 6.616200 11.506572 7.774025 32 H 6.727619 7.877356 6.985103 8.805459 7.065316 33 H 5.739563 7.643869 7.220863 11.267117 8.072555 34 H 2.454750 4.206716 3.191080 7.116794 3.798635 35 H 2.118714 4.260311 4.331423 9.806401 5.702366 36 H 3.493024 1.080435 2.214410 6.606126 2.938584 37 H 4.828162 2.745195 2.729296 4.584527 2.162133 38 H 6.867534 5.073266 4.649682 2.672823 3.408464 39 H 6.186803 5.881683 4.633928 2.675370 3.408097 40 H 3.780490 4.030756 2.685110 4.595516 2.150882 41 H 4.892712 7.142272 6.286031 9.788319 6.920334 42 H 7.643758 10.058788 9.636760 13.952888 10.629655 43 H 6.517554 8.777408 8.669510 13.641852 9.878319 44 H 3.398555 5.160983 5.024943 9.901001 6.144333 45 H 2.545796 3.920691 3.535872 8.146309 4.486376 46 H 2.767758 4.801922 4.195326 8.582557 5.092526 47 H 2.691594 4.480651 4.395283 9.432824 5.581140 48 H 3.436068 5.706171 5.406385 10.249351 6.531076 21 22 23 24 25 21 C 0.000000 22 C 1.385270 0.000000 23 C 2.412104 1.402273 0.000000 24 C 2.788279 2.425732 1.401318 0.000000 25 C 2.414108 2.788950 2.412530 1.386298 0.000000 26 C 8.043420 9.087701 9.048668 7.942546 6.729926 27 C 8.712966 9.624256 9.386078 8.166951 7.079441 28 C 10.096383 11.008281 10.746372 9.505574 8.441812 29 C 10.854621 11.866185 11.730921 10.544851 9.399824 30 C 10.333783 11.444894 11.472174 10.380562 9.147228 31 C 8.978617 10.113160 10.201099 9.161420 7.896951 32 H 7.824072 8.269029 8.010507 7.261337 6.758933 33 H 9.089083 10.047432 10.101514 9.195746 8.144146 34 H 5.123852 6.016417 5.864564 4.748994 3.560808 35 H 6.802267 8.073190 8.405238 7.548320 6.172816 36 H 2.933949 4.253175 5.274000 5.283537 4.286848 37 H 1.085287 2.133844 3.390444 3.873292 3.402417 38 H 2.148287 1.084721 2.157387 3.407643 3.873631 39 H 3.873045 3.407955 2.156704 1.084778 2.148838 40 H 3.395602 3.873136 3.396248 2.144164 1.084208 41 H 8.267101 9.063816 8.694400 7.423640 6.437314 42 H 11.932215 12.932904 12.769006 11.562438 10.439023 43 H 11.061698 12.224998 12.335530 11.289918 10.023971 44 H 7.106065 8.265062 8.581535 7.805262 6.569223 45 H 5.422937 6.528356 6.835368 6.118871 4.926126 46 H 6.450144 7.437078 7.315915 6.156627 4.926197 47 H 6.780538 7.935500 8.089055 7.121264 5.809668 48 H 7.836500 8.939915 8.941715 7.828223 6.545476 26 27 28 29 30 26 C 0.000000 27 C 1.395719 0.000000 28 C 2.410402 1.386856 0.000000 29 C 2.828199 2.429973 1.386660 0.000000 30 C 2.445386 2.787391 2.383957 1.391329 0.000000 31 C 1.396569 2.381170 2.725192 2.396330 1.385511 32 H 5.672033 5.670000 6.514599 7.288379 7.290776 33 H 3.138700 3.617456 4.033521 4.063865 3.632268 34 H 3.197305 3.610531 4.996193 5.879416 5.637723 35 H 2.762990 4.042027 5.000349 5.055689 4.102051 36 H 7.303697 8.319392 9.606367 10.031923 9.214312 37 H 8.341278 9.151833 10.521892 11.166082 10.520847 38 H 10.064705 10.646666 12.032788 12.861148 12.393761 39 H 8.169524 8.209806 9.494857 10.626784 10.603950 40 H 5.912844 6.146277 7.485995 8.493067 8.332385 41 H 2.146693 1.082762 2.148987 3.405983 3.870075 42 H 3.912133 3.405864 2.147758 1.084157 2.165375 43 H 3.412394 3.871341 3.382146 2.165341 1.084505 44 H 2.730102 3.975009 4.912485 4.969157 4.038540 45 H 3.461782 4.492619 5.717660 6.137606 5.430369 46 H 3.322025 3.654790 4.736759 5.441083 5.223162 47 H 4.009300 4.730248 5.643663 5.963839 5.409049 48 H 2.666576 3.194222 3.931945 4.238898 3.849982 31 32 33 34 35 31 C 0.000000 32 H 6.533791 0.000000 33 H 3.137738 4.159791 0.000000 34 H 4.437431 4.945464 4.908553 0.000000 35 H 2.829970 7.121619 4.815289 3.495918 0.000000 36 H 7.854602 8.676670 8.573501 5.248165 5.203807 37 H 9.142781 8.274976 9.270293 5.649872 6.812982 38 H 11.046234 9.016674 10.889188 7.038600 8.941883 39 H 9.461398 7.324986 9.465492 5.036221 8.088299 40 H 7.141213 6.411299 7.553476 2.779255 5.631533 41 H 3.369230 5.310710 4.153328 3.167722 4.522736 42 H 3.390782 8.079036 4.831234 6.933089 6.063279 43 H 2.135835 8.084307 4.162339 6.559181 4.573299 44 H 2.797209 5.152139 2.707559 3.635599 2.576524 45 H 4.101961 4.581156 3.800938 2.549420 3.011325 46 H 4.246715 7.395215 6.228781 2.676760 3.062454 47 H 4.429898 8.579910 6.845707 3.910789 2.517304 48 H 3.066003 7.894733 5.738204 3.768017 2.475876 36 37 38 39 40 36 H 0.000000 37 H 2.318782 0.000000 38 H 4.715991 2.459523 0.000000 39 H 6.297075 4.958015 4.302388 0.000000 40 H 4.756802 4.298441 4.957829 2.475192 0.000000 41 H 8.219352 8.816977 10.107927 7.364796 5.459639 42 H 11.094728 12.249383 13.933103 11.603221 9.512035 43 H 9.723213 11.165290 13.142480 11.565735 9.250930 44 H 6.054475 7.113844 9.071813 8.321386 6.126615 45 H 4.828138 5.517010 7.345249 6.694353 4.615790 46 H 5.812216 6.886248 8.463465 6.382652 4.044451 47 H 5.369623 6.968592 8.866603 7.539014 5.150020 48 H 6.701387 8.115264 9.929836 8.094609 5.707035 41 42 43 44 45 41 H 0.000000 42 H 4.290762 0.000000 43 H 4.954094 2.524926 0.000000 44 H 4.459266 5.968729 4.519006 0.000000 45 H 4.569021 7.196637 6.079032 1.773470 0.000000 46 H 3.497062 6.396564 6.057751 4.769575 4.401769 47 H 4.900650 6.878484 5.988120 4.924469 4.816868 48 H 3.559726 5.136352 4.546269 4.420343 4.731736 46 47 48 46 H 0.000000 47 H 1.776015 0.000000 48 H 1.773817 1.771731 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302139 0.0722905 0.0654625 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.4462389415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.004528 0.000951 -0.001966 Rot= 1.000000 -0.000067 0.000064 -0.000097 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2139 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3596 1034. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798353 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037013 -0.000065711 -0.000029736 2 9 -0.000049227 0.000016986 0.000048150 3 9 -0.000121519 0.000044045 0.000065668 4 8 -0.000146173 0.000059188 -0.000064925 5 7 -0.000228512 -0.000244994 -0.000037216 6 7 -0.000010837 0.000150634 -0.000126536 7 7 -0.000128433 -0.000129754 0.000095128 8 7 -0.000070439 -0.000099515 0.000016709 9 7 -0.000036168 0.000005517 -0.000059969 10 6 0.000241335 0.000021424 0.000063119 11 6 0.000023095 0.000120538 -0.000002676 12 6 0.000093761 0.000127281 0.000023837 13 6 0.000161382 -0.000105784 0.000068102 14 6 0.000078920 -0.000012110 0.000033424 15 6 -0.000028634 -0.000000979 0.000001225 16 6 -0.000061912 0.000063339 -0.000003783 17 6 0.000017475 0.000045926 0.000077145 18 6 -0.000011914 -0.000015150 -0.000003887 19 6 0.000036082 0.000002086 0.000099556 20 6 -0.000005331 0.000006105 -0.000004929 21 6 0.000044648 -0.000041450 0.000006819 22 6 -0.000052833 0.000033874 -0.000072186 23 6 0.000060033 -0.000041066 -0.000015117 24 6 -0.000096297 0.000045249 0.000000850 25 6 0.000025268 -0.000007295 0.000011192 26 6 0.000036509 0.000015624 -0.000021208 27 6 -0.000008373 -0.000004691 0.000011785 28 6 0.000145791 -0.000046906 -0.000124799 29 6 -0.000015611 0.000010619 0.000021514 30 6 0.000009545 -0.000008592 0.000014635 31 6 0.000058396 0.000013087 -0.000048074 32 1 0.000016741 0.000006176 0.000010407 33 1 -0.000013731 -0.000029220 -0.000037404 34 1 0.000025707 0.000031383 -0.000052996 35 1 -0.000013082 0.000008672 -0.000026624 36 1 0.000002581 0.000000542 0.000004683 37 1 -0.000009749 0.000010276 0.000002020 38 1 0.000012443 -0.000009027 0.000014261 39 1 0.000016113 -0.000006136 0.000007292 40 1 -0.000008959 0.000007476 -0.000006590 41 1 -0.000011430 0.000012375 0.000025949 42 1 0.000016220 -0.000007290 0.000000944 43 1 -0.000012626 -0.000000420 0.000011417 44 1 -0.000026443 -0.000000332 -0.000025778 45 1 -0.000019784 0.000012879 0.000032124 46 1 0.000012561 0.000022252 0.000007762 47 1 0.000006016 -0.000009588 0.000000099 48 1 0.000010382 -0.000007543 -0.000011382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244994 RMS 0.000061920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173227 RMS 0.000036938 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.05D-06 DEPred=-9.44D-06 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 3.8866D-01 7.6992D-02 Trust test= 9.58D-01 RLast= 2.57D-02 DXMaxT set to 2.31D-01 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00265 0.00311 0.00642 0.00780 0.00922 Eigenvalues --- 0.01106 0.01163 0.01305 0.01534 0.01643 Eigenvalues --- 0.01697 0.01741 0.01778 0.01791 0.01970 Eigenvalues --- 0.02052 0.02069 0.02113 0.02131 0.02139 Eigenvalues --- 0.02171 0.02174 0.02174 0.02180 0.02204 Eigenvalues --- 0.02209 0.02210 0.02228 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02274 0.02354 0.02462 Eigenvalues --- 0.02500 0.02538 0.03125 0.04282 0.04475 Eigenvalues --- 0.04944 0.05384 0.05462 0.05569 0.05614 Eigenvalues --- 0.05905 0.06873 0.07795 0.09607 0.12756 Eigenvalues --- 0.15642 0.15891 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16049 0.16130 0.17047 Eigenvalues --- 0.18528 0.18940 0.20375 0.21984 0.22070 Eigenvalues --- 0.22373 0.22869 0.23205 0.23536 0.23712 Eigenvalues --- 0.23777 0.23837 0.24570 0.24956 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25147 0.25249 Eigenvalues --- 0.26201 0.27391 0.29029 0.29250 0.29370 Eigenvalues --- 0.30430 0.31495 0.33313 0.34389 0.34440 Eigenvalues --- 0.34511 0.34572 0.34619 0.34785 0.35326 Eigenvalues --- 0.35414 0.35420 0.35449 0.35487 0.35495 Eigenvalues --- 0.35648 0.35771 0.35822 0.35872 0.35974 Eigenvalues --- 0.37749 0.38740 0.40964 0.41614 0.42335 Eigenvalues --- 0.42921 0.43093 0.44820 0.45364 0.45744 Eigenvalues --- 0.46616 0.46631 0.46851 0.46891 0.47449 Eigenvalues --- 0.47645 0.47996 0.48170 0.49472 0.52045 Eigenvalues --- 0.52529 0.53537 0.54119 0.56464 0.59148 Eigenvalues --- 0.63025 0.64071 1.26075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.74946457D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50722 0.24106 0.13237 0.05774 0.00602 RFO-DIIS coefs: 0.05560 Iteration 1 RMS(Cart)= 0.00418722 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28735 -0.00001 0.00022 -0.00026 -0.00003 3.28732 R2 3.24221 0.00002 -0.00002 0.00012 0.00010 3.24230 R3 2.56239 0.00007 -0.00002 0.00019 0.00017 2.56256 R4 2.53631 -0.00014 -0.00006 -0.00025 -0.00031 2.53600 R5 2.64875 -0.00017 -0.00006 -0.00032 -0.00038 2.64837 R6 1.84400 -0.00006 -0.00010 -0.00009 -0.00019 1.84382 R7 2.55135 0.00005 0.00008 -0.00006 0.00002 2.55137 R8 2.54621 0.00002 0.00003 0.00010 0.00013 2.54634 R9 2.72875 -0.00014 0.00006 -0.00049 -0.00044 2.72831 R10 2.49722 0.00003 -0.00003 0.00006 0.00003 2.49725 R11 2.56648 -0.00004 0.00004 -0.00014 -0.00010 2.56638 R12 2.49450 0.00001 0.00001 -0.00014 -0.00013 2.49437 R13 2.46393 0.00000 -0.00001 -0.00005 -0.00006 2.46387 R14 2.60482 0.00001 0.00008 -0.00015 -0.00007 2.60476 R15 2.19720 -0.00006 0.00002 -0.00009 -0.00007 2.19714 R16 2.04391 0.00002 0.00001 0.00002 0.00003 2.04393 R17 2.04305 0.00002 -0.00003 0.00011 0.00008 2.04313 R18 2.93746 0.00002 0.00017 -0.00018 -0.00001 2.93745 R19 2.06284 0.00003 -0.00004 0.00014 0.00010 2.06294 R20 2.06265 0.00003 -0.00009 0.00022 0.00013 2.06278 R21 2.96032 0.00007 0.00040 -0.00048 -0.00008 2.96024 R22 2.88150 0.00001 -0.00001 0.00007 0.00006 2.88156 R23 2.89956 -0.00000 -0.00002 0.00001 -0.00001 2.89954 R24 2.84226 0.00007 0.00025 -0.00028 -0.00003 2.84223 R25 2.06703 0.00002 -0.00006 0.00018 0.00012 2.06715 R26 2.06403 -0.00000 -0.00001 0.00000 -0.00001 2.06403 R27 2.06591 0.00000 -0.00004 0.00007 0.00003 2.06594 R28 2.06494 0.00001 0.00003 -0.00002 0.00001 2.06495 R29 2.59225 -0.00002 -0.00005 0.00005 0.00000 2.59225 R30 2.04173 0.00000 0.00002 -0.00003 -0.00001 2.04172 R31 2.77734 -0.00002 0.00002 -0.00008 -0.00006 2.77727 R32 2.70196 0.00002 -0.00009 0.00020 0.00011 2.70207 R33 2.65044 -0.00002 0.00008 -0.00020 -0.00011 2.65033 R34 2.64921 -0.00002 0.00014 -0.00029 -0.00015 2.64906 R35 2.61778 -0.00004 -0.00004 -0.00001 -0.00005 2.61773 R36 2.05089 0.00001 -0.00001 0.00006 0.00005 2.05095 R37 2.64991 0.00000 0.00010 -0.00018 -0.00007 2.64984 R38 2.04983 0.00001 0.00001 0.00002 0.00003 2.04986 R39 2.64811 -0.00001 0.00007 -0.00016 -0.00008 2.64802 R40 2.61972 -0.00003 -0.00006 0.00004 -0.00002 2.61970 R41 2.04993 0.00001 0.00002 0.00000 0.00002 2.04996 R42 2.04886 0.00001 -0.00000 0.00002 0.00001 2.04887 R43 2.63753 -0.00001 0.00003 -0.00007 -0.00004 2.63749 R44 2.63913 -0.00002 -0.00003 0.00001 -0.00002 2.63911 R45 2.62078 0.00004 0.00003 0.00004 0.00007 2.62085 R46 2.04612 -0.00000 0.00002 -0.00003 -0.00002 2.04610 R47 2.62041 0.00000 0.00007 -0.00008 -0.00001 2.62040 R48 2.62923 0.00001 -0.00005 0.00008 0.00003 2.62926 R49 2.04876 -0.00000 0.00002 -0.00004 -0.00001 2.04875 R50 2.61824 -0.00003 0.00002 -0.00010 -0.00007 2.61816 R51 2.04942 0.00000 -0.00000 0.00002 0.00002 2.04943 A1 1.56314 0.00006 0.00014 -0.00009 0.00005 1.56318 A2 1.86190 0.00002 -0.00028 0.00067 0.00040 1.86230 A3 1.91366 -0.00010 -0.00009 -0.00017 -0.00027 1.91339 A4 2.10511 0.00011 -0.00026 0.00054 0.00029 2.10540 A5 2.26378 -0.00001 0.00033 -0.00033 -0.00001 2.26377 A6 1.78528 0.00015 0.00015 0.00026 0.00041 1.78569 A7 1.78383 0.00014 0.00012 0.00026 0.00038 1.78421 A8 1.96206 0.00005 0.00008 0.00001 0.00009 1.96215 A9 2.01305 -0.00017 -0.00017 -0.00030 -0.00047 2.01259 A10 2.12042 0.00009 0.00009 0.00017 0.00026 2.12068 A11 2.14969 0.00008 0.00008 0.00013 0.00021 2.14989 A12 1.92894 -0.00002 -0.00002 -0.00004 -0.00006 1.92888 A13 2.14613 -0.00001 -0.00010 0.00009 -0.00000 2.14613 A14 2.20807 0.00003 0.00012 -0.00005 0.00007 2.20814 A15 1.96941 -0.00008 -0.00008 -0.00019 -0.00027 1.96913 A16 1.90307 0.00002 0.00025 -0.00033 -0.00008 1.90298 A17 1.85366 0.00003 -0.00005 0.00030 0.00025 1.85391 A18 1.92670 -0.00001 -0.00004 -0.00029 -0.00033 1.92637 A19 1.91210 0.00004 0.00007 0.00029 0.00036 1.91246 A20 1.89637 -0.00001 -0.00015 0.00026 0.00011 1.89648 A21 1.92006 0.00005 0.00028 0.00004 0.00032 1.92039 A22 1.92560 0.00001 0.00014 -0.00003 0.00012 1.92571 A23 1.86951 -0.00003 -0.00031 0.00021 -0.00010 1.86941 A24 1.90855 0.00000 0.00021 -0.00012 0.00009 1.90863 A25 1.91413 -0.00006 -0.00030 -0.00001 -0.00031 1.91382 A26 1.92575 0.00002 -0.00003 -0.00009 -0.00012 1.92563 A27 1.94544 -0.00005 -0.00018 0.00010 -0.00008 1.94536 A28 1.92919 0.00013 0.00057 -0.00024 0.00033 1.92952 A29 1.88426 -0.00004 -0.00002 -0.00027 -0.00030 1.88396 A30 1.91126 -0.00005 0.00030 -0.00051 -0.00022 1.91105 A31 1.90321 0.00004 -0.00027 0.00039 0.00012 1.90333 A32 1.88928 -0.00003 -0.00042 0.00057 0.00015 1.88943 A33 1.92236 -0.00004 -0.00003 -0.00030 -0.00032 1.92204 A34 1.92829 0.00002 -0.00004 0.00025 0.00021 1.92850 A35 1.93037 0.00002 -0.00002 0.00011 0.00009 1.93046 A36 1.89735 0.00001 0.00008 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2.10091 0.00001 -0.00004 0.00017 0.00013 2.10103 A56 2.09070 -0.00003 0.00010 -0.00036 -0.00026 2.09044 A57 2.09457 0.00000 -0.00007 0.00016 0.00009 2.09466 A58 2.09742 0.00004 -0.00006 0.00026 0.00020 2.09762 A59 2.09119 -0.00004 0.00013 -0.00042 -0.00029 2.09090 A60 2.09206 0.00003 -0.00009 0.00031 0.00022 2.09229 A61 2.09091 -0.00003 0.00010 -0.00036 -0.00027 2.09065 A62 2.10021 -0.00000 -0.00001 0.00005 0.00004 2.10025 A63 2.10855 -0.00001 -0.00001 -0.00003 -0.00004 2.10851 A64 2.08134 -0.00001 0.00003 -0.00017 -0.00014 2.08120 A65 2.09327 0.00002 -0.00002 0.00020 0.00018 2.09345 A66 2.09873 0.00002 0.00005 -0.00003 0.00002 2.09875 A67 2.14181 -0.00004 -0.00003 -0.00006 -0.00009 2.14172 A68 2.04252 0.00002 -0.00001 0.00008 0.00007 2.04259 A69 2.09528 -0.00000 0.00003 -0.00002 0.00000 2.09529 A70 2.08550 -0.00003 -0.00003 -0.00016 -0.00018 2.08531 A71 2.10240 0.00003 -0.00000 0.00018 0.00018 2.10258 A72 2.07161 0.00003 0.00004 0.00009 0.00013 2.07174 A73 2.07600 -0.00000 0.00003 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-2.97426 -0.00003 -0.00224 0.00105 -0.00119 -2.97544 D8 0.00341 -0.00001 -0.00008 -0.00024 -0.00031 0.00310 D9 3.11009 -0.00000 -0.00061 0.00069 0.00008 3.11017 D10 -0.00492 0.00001 -0.00006 0.00026 0.00020 -0.00472 D11 -3.13732 -0.00001 0.00020 -0.00091 -0.00071 -3.13803 D12 -3.10745 -0.00000 0.00056 -0.00080 -0.00024 -3.10770 D13 0.04333 -0.00003 0.00082 -0.00197 -0.00115 0.04218 D14 -1.58583 -0.00003 -0.00072 0.00022 -0.00049 -1.58632 D15 2.54984 0.00002 -0.00079 0.00097 0.00018 2.55002 D16 0.50930 0.00000 -0.00071 0.00066 -0.00005 0.50925 D17 1.51302 -0.00002 -0.00139 0.00137 -0.00002 1.51300 D18 -0.63450 0.00002 -0.00145 0.00211 0.00066 -0.63384 D19 -2.67504 0.00001 -0.00138 0.00181 0.00043 -2.67461 D20 -0.00094 0.00002 0.00019 0.00015 0.00034 -0.00060 D21 3.13334 -0.00000 -0.00005 0.00005 -0.00001 3.13334 D22 -0.00187 -0.00001 -0.00022 -0.00000 -0.00023 -0.00210 D23 -3.13602 0.00000 0.00002 0.00010 0.00013 -3.13589 D24 0.00398 0.00000 0.00016 -0.00015 0.00001 0.00399 D25 3.13598 0.00003 -0.00011 0.00107 0.00095 3.13694 D26 -0.00678 -0.00004 -0.00076 -0.00029 -0.00105 -0.00783 D27 -3.12302 -0.00002 0.00024 -0.00083 -0.00059 -3.12361 D28 0.01321 0.00000 0.00033 -0.00045 -0.00011 0.01309 D29 3.13899 0.00001 0.00025 -0.00012 0.00012 3.13911 D30 0.89290 -0.00000 0.00055 0.00190 0.00245 0.89535 D31 3.01029 0.00005 0.00104 0.00182 0.00285 3.01314 D32 -1.15906 0.00004 0.00094 0.00163 0.00257 -1.15649 D33 3.02721 -0.00003 0.00078 0.00113 0.00191 3.02912 D34 -1.13859 0.00002 0.00127 0.00104 0.00231 -1.13628 D35 0.97525 0.00001 0.00117 0.00085 0.00202 0.97727 D36 -1.16830 -0.00003 0.00061 0.00145 0.00206 -1.16624 D37 0.94909 0.00002 0.00110 0.00137 0.00247 0.95155 D38 3.06292 0.00002 0.00101 0.00118 0.00218 3.06511 D39 -1.04732 0.00004 0.00086 0.00081 0.00167 -1.04564 D40 1.08261 0.00003 0.00151 0.00006 0.00157 1.08418 D41 -3.13718 0.00005 0.00131 0.00044 0.00176 -3.13542 D42 3.12184 -0.00003 0.00029 0.00085 0.00114 3.12298 D43 -1.03142 -0.00004 0.00094 0.00010 0.00104 -1.03038 D44 1.03198 -0.00002 0.00074 0.00049 0.00123 1.03320 D45 1.01507 0.00002 0.00055 0.00100 0.00154 1.01661 D46 -3.13819 0.00001 0.00120 0.00025 0.00144 -3.13675 D47 -1.07479 0.00003 0.00100 0.00063 0.00163 -1.07317 D48 -0.01944 0.00001 0.00034 -0.00014 0.00019 -0.01924 D49 3.13904 0.00001 0.00014 0.00044 0.00058 3.13961 D50 2.06384 0.00002 0.00033 0.00002 0.00035 2.06419 D51 -1.06087 0.00002 0.00013 0.00060 0.00073 -1.06014 D52 -2.11592 -0.00000 0.00038 -0.00019 0.00019 -2.11573 D53 1.04256 0.00001 0.00017 0.00039 0.00057 1.04313 D54 1.00335 0.00005 0.00079 -0.00146 -0.00067 1.00268 D55 3.09978 0.00004 0.00084 -0.00156 -0.00072 3.09906 D56 -1.09093 0.00006 0.00075 -0.00111 -0.00036 -1.09129 D57 -1.13690 -0.00005 -0.00002 -0.00087 -0.00088 -1.13778 D58 0.95953 -0.00006 0.00004 -0.00097 -0.00093 0.95860 D59 3.05201 -0.00004 -0.00005 -0.00052 -0.00057 3.05143 D60 3.08196 -0.00001 0.00047 -0.00148 -0.00101 3.08095 D61 -1.10479 -0.00001 0.00053 -0.00159 -0.00106 -1.10585 D62 0.98768 0.00000 0.00044 -0.00114 -0.00070 0.98699 D63 2.36403 -0.00001 0.00079 -0.00348 -0.00269 2.36135 D64 -0.80513 -0.00003 -0.00029 -0.00291 -0.00320 -0.80832 D65 -1.76927 -0.00001 0.00115 -0.00386 -0.00271 -1.77198 D66 1.34476 -0.00004 0.00007 -0.00329 -0.00322 1.34154 D67 0.30370 -0.00002 0.00075 -0.00335 -0.00260 0.30110 D68 -2.86546 -0.00004 -0.00033 -0.00278 -0.00311 -2.86857 D69 -0.01345 0.00003 0.00025 0.00097 0.00122 -0.01223 D70 -3.13799 0.00003 0.00034 0.00063 0.00097 -3.13703 D71 3.10120 -0.00000 -0.00019 0.00026 0.00008 3.10128 D72 -0.02334 -0.00000 -0.00010 -0.00008 -0.00018 -0.02351 D73 2.86116 0.00001 -0.00061 0.00125 0.00064 2.86180 D74 -0.28306 0.00001 -0.00063 0.00118 0.00055 -0.28252 D75 -0.29836 0.00001 -0.00071 0.00161 0.00091 -0.29746 D76 2.84060 0.00001 -0.00073 0.00154 0.00082 2.84142 D77 3.12712 -0.00000 -0.00005 -0.00010 -0.00015 3.12697 D78 -0.03520 -0.00000 -0.00001 -0.00030 -0.00030 -0.03550 D79 -0.01187 -0.00000 -0.00003 -0.00003 -0.00006 -0.01193 D80 3.10899 -0.00000 0.00001 -0.00023 -0.00022 3.10878 D81 -3.13026 0.00000 0.00003 0.00012 0.00015 -3.13011 D82 0.00390 0.00000 -0.00003 0.00025 0.00022 0.00412 D83 0.00877 0.00000 0.00001 0.00006 0.00006 0.00883 D84 -3.14026 0.00000 -0.00005 0.00018 0.00013 -3.14013 D85 0.00644 0.00000 0.00003 -0.00004 -0.00001 0.00644 D86 3.13797 0.00000 0.00004 -0.00008 -0.00004 3.13793 D87 -3.11466 0.00000 -0.00001 0.00016 0.00015 -3.11451 D88 0.01686 0.00000 0.00000 0.00012 0.00012 0.01698 D89 3.14059 0.00000 0.00001 0.00008 0.00008 3.14067 D90 0.00222 0.00000 -0.00002 0.00008 0.00007 0.00229 D91 0.00900 0.00000 -0.00000 0.00012 0.00011 0.00912 D92 -3.12936 0.00000 -0.00003 0.00012 0.00010 -3.12926 D93 3.13955 -0.00000 -0.00003 -0.00005 -0.00008 3.13947 D94 0.00084 -0.00000 0.00003 -0.00017 -0.00014 0.00071 D95 -0.00528 -0.00000 -0.00001 -0.00006 -0.00006 -0.00534 D96 3.13920 -0.00000 0.00005 -0.00017 -0.00012 3.13908 D97 -0.00030 0.00000 0.00001 -0.00001 -0.00000 -0.00030 D98 -3.13441 0.00000 0.00007 -0.00013 -0.00007 -3.13447 D99 3.13839 0.00000 -0.00005 0.00010 0.00006 3.13845 D100 0.00429 0.00000 0.00001 -0.00002 -0.00001 0.00428 D101 -3.12626 -0.00000 -0.00006 0.00015 0.00009 -3.12618 D102 0.01136 -0.00000 0.00004 -0.00023 -0.00019 0.01117 D103 -0.00062 -0.00001 0.00013 -0.00040 -0.00028 -0.00089 D104 3.13700 -0.00001 0.00023 -0.00078 -0.00055 3.13645 D105 -0.01319 0.00000 0.00023 -0.00060 -0.00037 -0.01356 D106 3.12590 -0.00000 -0.00004 -0.00007 -0.00011 3.12579 D107 -3.13841 0.00001 0.00004 -0.00003 0.00001 -3.13841 D108 0.00068 0.00001 -0.00023 0.00050 0.00026 0.00094 D109 -3.14118 0.00000 -0.00002 0.00010 0.00009 -3.14109 D110 0.00011 0.00001 0.00004 0.00012 0.00017 0.00027 D111 0.00443 0.00000 -0.00012 0.00049 0.00037 0.00479 D112 -3.13747 0.00001 -0.00006 0.00051 0.00044 -3.13703 D113 -3.14153 0.00000 -0.00006 0.00011 0.00006 -3.14147 D114 -0.00099 0.00000 0.00001 0.00002 0.00002 -0.00097 D115 0.00038 -0.00000 -0.00011 0.00009 -0.00002 0.00036 D116 3.14091 -0.00000 -0.00005 -0.00000 -0.00005 3.14086 D117 -0.00032 -0.00000 0.00001 -0.00001 -0.00000 -0.00032 D118 -3.14097 -0.00000 0.00002 0.00004 0.00006 -3.14091 D119 -3.14084 -0.00000 -0.00005 0.00008 0.00003 -3.14081 D120 0.00170 0.00000 -0.00005 0.00013 0.00009 0.00179 D121 3.13893 -0.00000 -0.00010 0.00023 0.00013 3.13905 D122 -0.00021 -0.00000 0.00017 -0.00029 -0.00013 -0.00034 D123 -0.00359 -0.00000 -0.00011 0.00018 0.00007 -0.00352 D124 3.14045 -0.00000 0.00016 -0.00034 -0.00018 3.14027 Item Value Threshold Converged? Maximum Force 0.000173 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.018573 0.000006 NO RMS Displacement 0.004188 0.000004 NO Predicted change in Energy=-1.352265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963528 7.969062 6.685144 2 9 0 -2.023233 10.802303 2.790647 3 9 0 2.365664 9.390527 -0.064792 4 8 0 1.086244 8.436147 4.450744 5 7 0 1.115447 11.196373 5.102661 6 7 0 2.091254 10.924495 5.995254 7 7 0 2.733839 12.585959 4.598123 8 7 0 -0.482801 7.382019 6.490032 9 7 0 3.760105 4.209662 11.987717 10 6 0 3.035432 11.782460 5.650637 11 6 0 1.517722 12.184033 4.279036 12 6 0 -0.113328 10.438379 5.102467 13 6 0 -0.056056 9.197343 4.168225 14 6 0 -1.348334 8.335309 4.370236 15 6 0 -1.354123 7.108051 3.449310 16 6 0 -1.467109 7.889254 5.801695 17 6 0 -2.181800 7.275987 8.046157 18 6 0 -0.860112 7.034559 7.769419 19 6 0 2.979296 4.693861 11.275187 20 6 0 0.127334 6.443703 8.683624 21 6 0 -0.105050 6.383115 10.065404 22 6 0 0.823910 5.808822 10.917531 23 6 0 2.017358 5.286456 10.398803 24 6 0 2.264924 5.350823 9.021075 25 6 0 1.326800 5.924465 8.176889 26 6 0 0.055722 9.652465 2.717171 27 6 0 1.173567 9.307214 1.956121 28 6 0 1.279560 9.738770 0.642349 29 6 0 0.304318 10.515581 0.035487 30 6 0 -0.815349 10.868053 0.782450 31 6 0 -0.918700 10.435626 2.094647 32 1 0 3.974701 11.833845 6.184491 33 1 0 0.899451 12.574226 3.482519 34 1 0 0.939010 8.022287 5.321975 35 1 0 -2.212496 8.963044 4.134085 36 1 0 -2.732225 7.065410 8.951706 37 1 0 -1.012426 6.805829 10.484795 38 1 0 0.637814 5.769108 11.985447 39 1 0 3.189315 4.948746 8.620317 40 1 0 1.514298 5.968878 7.109932 41 1 0 1.955724 8.704990 2.400989 42 1 0 0.422679 10.834630 -0.993871 43 1 0 -1.610400 11.473265 0.360809 44 1 0 -0.936310 11.094496 4.812756 45 1 0 -0.271502 10.113721 6.132574 46 1 0 -0.464652 6.499883 3.628059 47 1 0 -2.240678 6.495445 3.633516 48 1 0 -1.360634 7.414335 2.400409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906986 0.000000 3 F 8.716793 5.423013 0.000000 4 O 4.648802 4.245405 4.789345 0.000000 5 N 5.436711 3.918166 5.614864 2.836318 0.000000 6 N 5.895876 5.216651 6.257197 3.096358 1.350125 7 N 7.624393 5.392415 5.664726 4.467352 2.191962 8 N 2.556696 5.268466 7.423852 2.780608 4.362166 9 N 9.351877 12.708108 13.192756 9.045368 10.159347 10 C 7.183295 5.893246 6.231859 4.054244 2.080893 11 C 6.605826 4.082015 5.233691 3.776547 1.347463 12 C 4.089747 3.020711 5.826146 2.423356 1.443761 13 C 4.036947 2.888495 4.880624 1.401458 2.498342 14 C 2.846363 3.006102 5.880200 2.437995 3.846083 15 C 3.715124 3.811698 5.603162 2.953320 5.054377 16 C 1.739575 4.226292 7.166564 2.940028 4.253855 17 C 1.715754 6.330912 9.536153 4.995306 5.908083 18 C 2.544270 6.351136 8.793810 4.094674 5.323075 19 C 8.192228 11.589900 12.289441 8.010080 9.157329 20 C 3.984227 7.638685 9.498878 4.775627 6.032208 21 C 4.702370 8.725293 10.852181 6.095780 7.020390 22 C 6.076547 9.954262 11.654057 6.985055 7.932428 23 C 6.767338 10.229124 11.245067 6.794625 7.986844 24 C 6.296703 9.323367 9.943960 5.638833 7.130619 25 C 4.981224 8.001727 9.001007 4.500063 6.106436 26 C 5.262558 2.376885 3.625433 2.355139 3.032695 27 C 6.424162 3.626466 2.347792 2.643771 3.670561 28 C 7.592827 4.081020 1.341993 4.029648 4.695309 29 C 7.834635 3.618094 2.350522 4.942666 5.176646 30 C 6.918136 2.344389 3.608289 4.794434 4.743416 31 C 5.598028 1.356046 4.067242 3.683600 3.710073 32 H 7.957777 6.968319 6.900170 4.784707 3.122828 33 H 6.810796 3.487189 4.986897 4.253946 2.137755 34 H 4.134109 4.786543 5.738004 0.975705 3.186542 35 H 2.839005 2.285502 6.226786 3.355529 4.123240 36 H 2.450999 7.240559 10.615644 6.059561 6.832612 37 H 4.426880 8.728887 11.374795 6.593340 7.264440 38 H 6.775152 10.814739 12.700725 8.005369 8.778159 39 H 7.122126 9.768308 9.789736 5.828397 7.463757 40 H 4.922612 7.384603 7.994322 3.652660 5.613816 41 H 6.564648 4.514715 2.591928 2.242714 3.769892 42 H 8.868210 4.506230 2.593032 5.986391 6.146422 43 H 7.355787 2.554356 4.508660 5.763986 5.476502 44 H 4.169387 2.314240 6.131641 3.359851 2.074640 45 H 3.485957 3.835516 6.773847 2.736107 2.038746 46 H 4.212913 4.652015 5.477560 2.613657 5.169930 47 H 3.465038 4.393942 6.578554 3.937333 5.959923 48 H 4.608247 3.474140 4.885474 3.351893 5.266589 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.406779 6.403677 0.000000 9 N 9.153341 11.217026 7.634830 0.000000 10 C 1.321490 1.358070 5.696177 9.901061 0.000000 11 C 2.204718 1.319963 5.652428 11.315593 2.084705 12 C 2.427666 3.601780 3.376860 10.060172 3.467237 13 C 3.306362 4.410334 2.977969 10.029182 4.293911 14 C 4.601667 5.897804 2.480211 10.056994 5.721860 15 C 5.737395 6.930994 3.174941 10.366310 6.779686 16 C 4.681036 6.415262 1.303824 8.895506 5.954221 17 C 5.981372 8.015501 2.306375 7.761731 7.298379 18 C 5.195173 7.334278 1.378377 6.864436 6.496696 19 C 8.215054 10.340630 6.489223 1.162674 9.049141 20 C 5.582277 7.823841 2.462630 5.394905 6.793995 21 C 6.481821 8.742180 3.731460 4.833074 7.648903 22 C 7.211455 9.461095 4.877006 3.510534 8.265310 23 C 7.154312 9.351148 5.091234 2.592547 8.110463 24 C 6.344413 8.492913 4.252285 3.512660 7.302020 25 C 5.508559 7.691737 2.871342 4.835694 6.604353 26 C 4.062916 4.394961 4.436149 11.370558 4.692630 27 C 4.446611 4.490523 5.196757 11.545914 4.821083 28 C 5.542416 5.086213 6.546418 12.862407 5.687064 29 C 6.235316 5.568364 7.218027 13.948580 6.371332 30 C 5.968656 5.487011 6.696231 13.814013 6.274065 31 C 4.951116 4.922638 5.369724 12.590738 5.485817 32 H 2.100023 2.149878 6.307252 9.583927 1.081604 33 H 3.233550 2.147018 6.157498 12.267341 3.144844 34 H 3.194336 4.957063 1.948293 8.180881 4.317627 35 H 5.082667 6.148745 3.322946 10.951992 6.147339 36 H 6.848292 8.905504 3.349625 7.715115 8.149447 37 H 6.837560 9.060757 4.070704 5.637012 8.032503 38 H 8.035728 10.268171 5.835825 3.490068 9.057527 39 H 6.618630 8.643640 4.893196 3.494486 7.452672 40 H 5.112096 7.182076 2.523816 5.650777 6.183941 41 H 4.226501 4.527116 4.941348 10.741002 4.603998 42 H 7.186104 6.299128 8.291516 14.951597 7.202385 43 H 6.763902 6.169711 7.455008 14.723697 7.047101 44 H 3.254742 3.967432 4.098953 10.997151 4.117046 45 H 2.501766 4.183130 2.763082 9.240913 3.735340 46 H 5.631470 6.943463 2.994893 9.642488 6.651844 47 H 6.630228 7.922792 3.469269 10.536929 7.736836 48 H 6.095873 6.952723 4.182900 11.331742 6.997849 11 12 13 14 15 11 C 0.000000 12 C 2.526989 0.000000 13 C 3.377777 1.554432 0.000000 14 C 4.799508 2.546431 1.566491 0.000000 15 C 5.890801 3.919642 2.562608 1.534373 0.000000 16 C 5.447278 2.969795 2.523963 1.504043 2.481282 17 C 7.208786 4.790054 4.821696 3.915256 4.673784 18 C 6.659876 4.388201 4.277001 3.672160 4.348884 19 C 10.353020 8.981441 8.944474 8.925630 9.265591 20 C 7.367833 5.370292 5.291974 4.935695 5.480339 21 C 8.352610 6.409054 6.534447 6.147500 6.771885 22 C 9.230077 7.491741 7.603258 7.346349 7.887087 23 C 9.234595 7.689818 7.642917 7.547649 7.936028 24 C 8.350929 6.847978 6.613079 6.602507 6.872403 25 C 7.376443 5.648138 5.356622 5.240145 5.562214 26 C 3.314469 2.517118 1.524858 2.537498 2.999622 27 C 3.713552 3.582615 2.533269 3.623884 3.668126 28 C 4.388795 4.724642 3.809044 4.772072 4.662188 29 C 4.718451 5.084749 4.352832 5.125904 5.100576 30 C 4.404672 4.397727 3.851139 4.423920 4.641124 31 C 3.710072 3.113778 2.564611 3.126376 3.619042 32 H 3.128919 4.453098 5.221444 6.623140 7.629594 33 H 1.081179 2.865623 3.575826 4.879447 5.912595 34 H 4.329291 2.644447 1.924071 2.497145 3.098574 35 H 4.930548 2.742423 2.169399 1.093889 2.155625 36 H 8.129957 5.749103 5.881216 4.951532 5.672508 37 H 8.592915 6.555399 6.821513 6.311892 7.050259 38 H 10.065500 8.351151 8.564065 8.277779 8.867143 39 H 8.601763 7.308816 6.957307 7.079707 7.214204 40 H 6.829505 5.162899 4.641405 4.615257 4.788080 41 H 3.977769 3.818848 2.722644 3.864116 3.821554 42 H 5.551897 6.132672 5.436648 6.177115 6.065169 43 H 5.063876 5.078931 4.700237 5.098132 5.353467 44 H 2.737557 1.091660 2.188483 2.824660 4.233828 45 H 3.305014 1.091578 2.178264 2.725464 4.172053 46 H 6.055009 4.220078 2.781190 2.168065 1.092235 47 H 6.848525 4.714887 3.515499 2.173506 1.093250 48 H 5.879132 4.242845 2.829526 2.174526 1.092724 16 17 18 19 20 16 C 0.000000 17 C 2.434028 0.000000 18 C 2.229549 1.371762 0.000000 19 C 7.742103 6.612935 5.701782 0.000000 20 C 3.596857 2.535973 1.469670 4.232238 0.000000 21 C 4.722592 3.031084 2.503207 3.718917 1.402494 22 C 5.979025 4.408134 3.774780 2.452905 2.424589 23 C 6.328464 5.208272 4.271926 1.429875 2.802365 24 C 5.544016 4.942679 3.763969 2.454169 2.424367 25 C 4.160273 3.762177 2.486146 3.720831 1.401824 26 C 3.865516 6.249180 5.763454 10.313810 6.774942 27 C 4.875676 7.243819 6.564697 10.554083 7.386040 28 C 6.130558 8.535964 7.917454 11.891066 8.766253 29 C 6.579111 8.991473 8.560790 12.937495 9.560428 30 C 5.872891 8.217759 7.969656 12.752156 9.104508 31 C 4.530670 6.855598 6.616172 11.508456 7.774590 32 H 6.731985 7.883044 6.994323 8.825270 7.078243 33 H 5.738306 7.641482 7.222291 11.276151 8.076569 34 H 2.457078 4.209226 3.194124 7.119124 3.801503 35 H 2.118856 4.260448 4.331703 9.806934 5.702647 36 H 3.493109 1.080430 2.214399 6.606381 2.938616 37 H 4.828248 2.745076 2.729246 4.584645 2.162037 38 H 6.867643 5.073353 4.649736 2.672669 3.408476 39 H 6.186558 5.881716 4.633843 2.675334 3.408025 40 H 3.779962 4.030657 2.684851 4.595784 2.150729 41 H 4.893465 7.143464 6.288029 9.792254 6.923000 42 H 7.643707 10.058299 9.637497 13.956186 10.631152 43 H 6.516817 8.775433 8.669057 13.643653 9.878535 44 H 3.396075 5.156273 5.023023 9.902682 6.143682 45 H 2.547000 3.919665 3.536518 8.147947 4.487311 46 H 2.767664 4.803179 4.194417 8.579106 5.090416 47 H 2.691117 4.481531 4.393439 9.428095 5.577970 48 H 3.435932 5.706832 5.405647 10.246836 6.529545 21 22 23 24 25 21 C 0.000000 22 C 1.385243 0.000000 23 C 2.412142 1.402235 0.000000 24 C 2.788016 2.425455 1.401273 0.000000 25 C 2.413928 2.788798 2.412639 1.386288 0.000000 26 C 8.044317 9.088983 9.050830 7.945056 6.732172 27 C 8.714683 9.626416 9.389215 8.170537 7.082685 28 C 10.098095 11.010516 10.749690 9.509367 8.445143 29 C 10.855602 11.867705 11.733566 10.547962 9.402459 30 C 10.334042 11.445647 11.474000 10.382815 9.149075 31 C 8.978744 10.113718 10.202617 9.163302 7.898513 32 H 7.836856 8.284326 8.028693 7.280050 6.775087 33 H 9.092484 10.052652 10.109218 9.204221 8.151016 34 H 5.126116 6.018548 5.867008 4.751643 3.563955 35 H 6.802787 8.073662 8.405691 7.548384 6.172831 36 H 2.933922 4.253184 5.274211 5.283571 4.286932 37 H 1.085314 2.133872 3.390498 3.873054 3.402237 38 H 2.148352 1.084737 2.157205 3.407338 3.873494 39 H 3.872794 3.407648 2.156512 1.084791 2.148864 40 H 3.395394 3.872992 3.396386 2.144271 1.084216 41 H 8.269289 9.066436 8.697999 7.427757 6.441108 42 H 11.933234 12.934498 12.771776 11.565689 10.441743 43 H 11.061414 12.225226 12.336877 11.291707 10.025339 44 H 7.104817 8.264684 8.582622 7.806897 6.570257 45 H 5.423309 6.529004 6.836817 6.120629 4.927846 46 H 6.448439 7.434673 7.312711 6.152686 4.922627 47 H 6.778105 7.932214 8.084654 7.115926 5.804753 48 H 7.835308 8.938192 8.939407 7.825342 6.542915 26 27 28 29 30 26 C 0.000000 27 C 1.395698 0.000000 28 C 2.410417 1.386892 0.000000 29 C 2.828108 2.429934 1.386656 0.000000 30 C 2.445314 2.787383 2.384020 1.391346 0.000000 31 C 1.396558 2.381194 2.725275 2.396310 1.385472 32 H 5.669138 5.666510 6.509106 7.281468 7.284186 33 H 3.135973 3.616407 4.031235 4.058846 3.625181 34 H 3.197293 3.610405 4.996117 5.879311 5.637680 35 H 2.761839 4.040717 4.998842 5.054030 4.100552 36 H 7.303077 8.319802 9.606596 10.031113 9.212559 37 H 8.341479 9.152802 10.522789 11.166204 10.520266 38 H 10.065796 10.648597 12.034780 12.862417 12.394275 39 H 8.172607 8.214073 9.499445 10.630718 10.606963 40 H 5.915455 6.149988 7.489781 8.496136 8.334638 41 H 2.146552 1.082752 2.149119 3.406021 3.870058 42 H 3.912033 3.405773 2.147643 1.084150 2.165444 43 H 3.412289 3.871339 3.382248 2.165441 1.084513 44 H 2.730395 3.975716 4.913284 4.969567 4.038474 45 H 3.461909 4.492376 5.717425 6.137388 5.430342 46 H 3.322540 3.655166 4.737839 5.442767 5.225072 47 H 4.009976 4.730408 5.644316 5.965258 5.411084 48 H 2.667513 3.194144 3.932480 4.240596 3.852699 31 32 33 34 35 31 C 0.000000 32 H 6.528952 0.000000 33 H 3.131369 4.160045 0.000000 34 H 4.437447 4.948467 4.909716 0.000000 35 H 2.828730 7.122294 4.811382 3.496869 0.000000 36 H 7.852802 8.682068 8.570189 5.250574 5.203903 37 H 9.142145 8.285228 9.271546 5.651777 6.813609 38 H 11.046586 9.031442 10.893938 7.040554 8.942561 39 H 9.463932 7.345384 9.475673 5.038808 8.088289 40 H 7.143137 6.427119 7.560872 2.782847 5.631136 41 H 3.369163 5.308567 4.154083 3.167325 4.521533 42 H 3.390789 8.071194 4.826135 6.932949 6.061593 43 H 2.135729 8.077044 4.154100 6.559108 4.571798 44 H 2.796880 5.152312 2.707240 3.635189 2.575332 45 H 4.102115 4.581677 3.801054 2.548825 3.014212 46 H 4.248245 7.395562 6.227327 2.675318 3.062381 47 H 4.431791 8.581195 6.843595 3.910569 2.518016 48 H 3.068713 7.894121 5.736151 3.767428 2.475843 36 37 38 39 40 36 H 0.000000 37 H 2.318503 0.000000 38 H 4.716052 2.459683 0.000000 39 H 6.297200 4.957788 4.302006 0.000000 40 H 4.756835 4.298200 4.957699 2.475401 0.000000 41 H 8.220521 8.818426 10.110298 7.369610 5.464001 42 H 11.093915 12.249513 13.934436 11.607348 9.515188 43 H 9.720658 11.164123 13.142454 11.568322 9.252712 44 H 6.048947 7.111294 9.071115 8.323974 6.128170 45 H 4.826475 5.516607 7.345655 6.696498 4.617796 46 H 5.814028 6.885382 8.461407 6.378098 4.040006 47 H 5.371185 6.967422 8.863862 7.532947 5.144180 48 H 6.702425 8.114729 9.928420 8.091256 5.703875 41 42 43 44 45 41 H 0.000000 42 H 4.290766 0.000000 43 H 4.954081 2.525158 0.000000 44 H 4.459845 5.969196 4.518594 0.000000 45 H 4.568346 7.196376 6.079003 1.773643 0.000000 46 H 3.496629 6.398408 6.059883 4.768274 4.401105 47 H 4.900101 6.880022 5.990538 4.923744 4.818180 48 H 3.558654 5.138070 4.549424 4.420753 4.733070 46 47 48 46 H 0.000000 47 H 1.776040 0.000000 48 H 1.773734 1.771831 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303357 0.0722297 0.0654409 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.3409160129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.003669 0.001361 -0.001609 Rot= 1.000000 -0.000044 -0.000025 0.000089 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. Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2762 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3054 2481. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798450 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040875 0.000053091 0.000041061 2 9 -0.000006261 0.000014467 -0.000000359 3 9 -0.000019886 0.000008078 0.000014527 4 8 -0.000021672 0.000011106 0.000035757 5 7 0.000035658 -0.000045283 0.000020823 6 7 -0.000005600 -0.000003186 -0.000023708 7 7 -0.000022468 -0.000011364 -0.000006781 8 7 0.000056003 -0.000002909 -0.000009819 9 7 -0.000005092 0.000024554 0.000050609 10 6 0.000012956 0.000009986 0.000021811 11 6 0.000010686 0.000064773 -0.000017584 12 6 -0.000002181 0.000059362 0.000014562 13 6 0.000038067 -0.000051286 0.000041120 14 6 -0.000036263 -0.000026023 0.000000070 15 6 0.000007625 0.000004293 -0.000017495 16 6 -0.000056858 -0.000018083 -0.000020531 17 6 -0.000021115 -0.000048648 0.000010183 18 6 -0.000017993 0.000046022 -0.000005309 19 6 0.000002704 -0.000043595 -0.000117834 20 6 -0.000026785 0.000016581 0.000000559 21 6 -0.000010283 -0.000008898 0.000054845 22 6 -0.000052361 0.000030146 0.000009522 23 6 0.000008560 0.000013512 0.000050392 24 6 0.000018514 -0.000000127 -0.000034498 25 6 0.000058444 -0.000022171 -0.000011042 26 6 0.000017735 0.000017696 0.000000575 27 6 -0.000006893 0.000003852 0.000003881 28 6 0.000044972 -0.000018219 -0.000035923 29 6 -0.000025848 0.000017327 0.000022525 30 6 -0.000001405 0.000006835 -0.000007895 31 6 0.000006541 -0.000030289 -0.000027265 32 1 -0.000003430 -0.000002754 0.000003010 33 1 0.000001722 -0.000010088 0.000007897 34 1 -0.000017678 0.000009956 -0.000055597 35 1 0.000007756 -0.000034461 0.000005684 36 1 -0.000009958 -0.000008268 -0.000000086 37 1 0.000003913 -0.000009885 0.000006409 38 1 -0.000013297 0.000004013 0.000003996 39 1 0.000007048 -0.000001543 -0.000012041 40 1 0.000005836 -0.000005556 0.000001745 41 1 -0.000001623 -0.000004227 0.000004369 42 1 0.000002911 0.000000671 -0.000004848 43 1 0.000000722 -0.000000036 -0.000000682 44 1 -0.000003016 -0.000022939 0.000009581 45 1 -0.000016789 0.000002062 -0.000016239 46 1 0.000002350 -0.000000344 0.000004049 47 1 0.000012501 0.000013128 -0.000001765 48 1 0.000000660 -0.000001330 -0.000012260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117834 RMS 0.000025590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103324 RMS 0.000016407 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.65D-07 DEPred=-1.35D-06 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 3.8866D-01 3.7525D-02 Trust test= 7.14D-01 RLast= 1.25D-02 DXMaxT set to 2.31D-01 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00261 0.00310 0.00472 0.00752 0.00925 Eigenvalues --- 0.01106 0.01154 0.01290 0.01526 0.01638 Eigenvalues --- 0.01699 0.01752 0.01790 0.01892 0.01964 Eigenvalues --- 0.02069 0.02073 0.02131 0.02139 0.02171 Eigenvalues --- 0.02173 0.02174 0.02178 0.02203 0.02204 Eigenvalues --- 0.02210 0.02228 0.02233 0.02242 0.02255 Eigenvalues --- 0.02260 0.02262 0.02351 0.02427 0.02465 Eigenvalues --- 0.02522 0.02933 0.03116 0.04401 0.04544 Eigenvalues --- 0.05043 0.05442 0.05466 0.05600 0.05625 Eigenvalues --- 0.05900 0.06882 0.07875 0.09594 0.12745 Eigenvalues --- 0.15627 0.15911 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16015 0.16071 0.16381 0.17761 Eigenvalues --- 0.18576 0.18958 0.20555 0.22008 0.22117 Eigenvalues --- 0.22340 0.22846 0.23183 0.23500 0.23603 Eigenvalues --- 0.23785 0.24274 0.24556 0.24909 0.24993 Eigenvalues --- 0.24999 0.25000 0.25144 0.25200 0.25248 Eigenvalues --- 0.26341 0.27528 0.29029 0.29387 0.29666 Eigenvalues --- 0.30391 0.31202 0.33338 0.34418 0.34480 Eigenvalues --- 0.34538 0.34584 0.34764 0.34791 0.35327 Eigenvalues --- 0.35406 0.35415 0.35449 0.35488 0.35500 Eigenvalues --- 0.35654 0.35783 0.35846 0.35896 0.35976 Eigenvalues --- 0.37779 0.38711 0.41102 0.41619 0.42336 Eigenvalues --- 0.42927 0.43045 0.44181 0.45370 0.46577 Eigenvalues --- 0.46608 0.46686 0.46859 0.46922 0.47526 Eigenvalues --- 0.47686 0.48002 0.48514 0.49782 0.52057 Eigenvalues --- 0.52225 0.53570 0.54149 0.56315 0.59138 Eigenvalues --- 0.63046 0.64148 1.26189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.00726041D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50442 -0.13739 -0.17722 -0.12170 -0.03810 RFO-DIIS coefs: -0.00411 -0.02590 Iteration 1 RMS(Cart)= 0.00228236 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28732 0.00000 -0.00015 0.00005 -0.00010 3.28722 R2 3.24230 -0.00001 0.00008 -0.00005 0.00003 3.24234 R3 2.56256 0.00001 0.00013 -0.00003 0.00010 2.56265 R4 2.53600 -0.00003 -0.00018 0.00002 -0.00015 2.53585 R5 2.64837 -0.00005 -0.00020 -0.00005 -0.00025 2.64812 R6 1.84382 -0.00005 -0.00007 -0.00004 -0.00011 1.84371 R7 2.55137 -0.00001 -0.00006 0.00002 -0.00004 2.55132 R8 2.54634 0.00004 0.00009 0.00001 0.00010 2.54644 R9 2.72831 0.00003 -0.00033 0.00018 -0.00015 2.72816 R10 2.49725 0.00000 0.00003 -0.00000 0.00003 2.49728 R11 2.56638 0.00001 -0.00009 0.00005 -0.00004 2.56634 R12 2.49437 -0.00001 -0.00013 0.00006 -0.00008 2.49429 R13 2.46387 0.00002 -0.00004 0.00007 0.00003 2.46390 R14 2.60476 0.00002 -0.00011 0.00010 -0.00001 2.60475 R15 2.19714 0.00002 -0.00006 0.00003 -0.00003 2.19711 R16 2.04393 -0.00000 0.00000 0.00000 0.00001 2.04394 R17 2.04313 -0.00001 0.00007 -0.00005 0.00002 2.04315 R18 2.93745 0.00003 -0.00013 0.00019 0.00006 2.93751 R19 2.06294 -0.00001 0.00010 -0.00007 0.00003 2.06296 R20 2.06278 -0.00001 0.00015 -0.00010 0.00004 2.06283 R21 2.96024 0.00002 -0.00034 0.00034 -0.00000 2.96024 R22 2.88156 0.00004 0.00004 0.00007 0.00010 2.88167 R23 2.89954 0.00000 0.00001 0.00000 0.00001 2.89955 R24 2.84223 0.00002 -0.00021 0.00022 0.00001 2.84224 R25 2.06715 -0.00003 0.00012 -0.00012 0.00001 2.06716 R26 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R27 2.06594 -0.00002 0.00005 -0.00007 -0.00002 2.06593 R28 2.06495 0.00001 -0.00002 0.00004 0.00002 2.06497 R29 2.59225 0.00000 0.00004 -0.00003 0.00001 2.59226 R30 2.04172 0.00001 -0.00002 0.00003 0.00001 2.04172 R31 2.77727 0.00000 -0.00005 0.00002 -0.00003 2.77725 R32 2.70207 -0.00003 0.00014 -0.00013 0.00001 2.70208 R33 2.65033 0.00004 -0.00014 0.00014 0.00000 2.65033 R34 2.64906 0.00006 -0.00020 0.00021 0.00001 2.64907 R35 2.61773 -0.00003 0.00000 -0.00007 -0.00007 2.61766 R36 2.05095 -0.00000 0.00004 -0.00003 0.00002 2.05096 R37 2.64984 0.00006 -0.00013 0.00018 0.00005 2.64989 R38 2.04986 0.00001 0.00001 0.00001 0.00003 2.04988 R39 2.64802 0.00003 -0.00011 0.00010 -0.00001 2.64801 R40 2.61970 -0.00003 0.00003 -0.00008 -0.00004 2.61966 R41 2.04996 0.00001 -0.00000 0.00003 0.00003 2.04999 R42 2.04887 -0.00000 0.00001 -0.00001 0.00000 2.04888 R43 2.63749 0.00000 -0.00005 0.00003 -0.00003 2.63746 R44 2.63911 0.00001 0.00001 0.00001 0.00002 2.63914 R45 2.62085 0.00002 0.00002 0.00003 0.00006 2.62090 R46 2.04610 0.00000 -0.00002 0.00002 -0.00000 2.04610 R47 2.62040 0.00002 -0.00005 0.00005 0.00000 2.62040 R48 2.62926 -0.00001 0.00005 -0.00004 0.00001 2.62927 R49 2.04875 0.00001 -0.00002 0.00002 -0.00000 2.04874 R50 2.61816 -0.00000 -0.00006 0.00001 -0.00005 2.61812 R51 2.04943 -0.00000 0.00001 -0.00000 0.00001 2.04944 A1 1.56318 0.00002 -0.00010 0.00018 0.00008 1.56327 A2 1.86230 -0.00003 0.00049 -0.00045 0.00004 1.86234 A3 1.91339 -0.00000 -0.00006 -0.00003 -0.00009 1.91330 A4 2.10540 0.00000 0.00027 -0.00002 0.00024 2.10564 A5 2.26377 0.00000 -0.00018 0.00006 -0.00013 2.26364 A6 1.78569 0.00001 0.00006 0.00010 0.00016 1.78585 A7 1.78421 0.00001 0.00009 0.00007 0.00016 1.78437 A8 1.96215 -0.00002 -0.00001 0.00002 0.00001 1.96216 A9 2.01259 -0.00001 -0.00007 -0.00011 -0.00018 2.01241 A10 2.12068 -0.00000 0.00005 0.00003 0.00007 2.12075 A11 2.14989 0.00001 0.00003 0.00008 0.00011 2.15000 A12 1.92888 -0.00001 -0.00001 -0.00003 -0.00004 1.92884 A13 2.14613 -0.00000 0.00008 -0.00007 0.00001 2.14614 A14 2.20814 0.00001 -0.00006 0.00010 0.00004 2.20817 A15 1.96913 0.00002 -0.00007 0.00009 0.00001 1.96915 A16 1.90298 0.00001 -0.00017 0.00018 0.00001 1.90300 A17 1.85391 0.00000 0.00012 0.00004 0.00016 1.85407 A18 1.92637 -0.00001 -0.00017 0.00005 -0.00013 1.92624 A19 1.91246 -0.00002 0.00013 -0.00014 -0.00001 1.91245 A20 1.89648 -0.00000 0.00019 -0.00022 -0.00003 1.89645 A21 1.92039 0.00000 -0.00001 0.00008 0.00008 1.92046 A22 1.92571 -0.00001 -0.00006 0.00006 -0.00000 1.92571 A23 1.86941 -0.00000 0.00015 -0.00023 -0.00008 1.86933 A24 1.90863 0.00000 -0.00010 0.00017 0.00008 1.90871 A25 1.91382 0.00000 0.00006 -0.00007 -0.00001 1.91381 A26 1.92563 0.00001 -0.00004 -0.00002 -0.00006 1.92557 A27 1.94536 -0.00002 0.00008 -0.00018 -0.00010 1.94526 A28 1.92952 -0.00003 -0.00026 0.00030 0.00004 1.92956 A29 1.88396 0.00002 -0.00013 0.00005 -0.00008 1.88388 A30 1.91105 0.00004 -0.00033 0.00032 -0.00001 1.91103 A31 1.90333 -0.00001 0.00029 -0.00025 0.00004 1.90338 A32 1.88943 -0.00001 0.00039 -0.00027 0.00012 1.88955 A33 1.92204 -0.00000 -0.00019 0.00002 -0.00017 1.92187 A34 1.92850 -0.00001 0.00017 -0.00011 0.00006 1.92856 A35 1.93046 0.00001 0.00006 0.00005 0.00011 1.93056 A36 1.89738 0.00000 -0.00003 0.00002 -0.00001 1.89737 A37 1.89443 -0.00000 -0.00012 0.00006 -0.00006 1.89437 A38 1.89017 -0.00000 0.00011 -0.00004 0.00007 1.89024 A39 1.98138 -0.00001 0.00012 -0.00017 -0.00004 1.98134 A40 2.13847 0.00004 0.00036 -0.00000 0.00035 2.13882 A41 2.16303 -0.00003 -0.00046 0.00017 -0.00029 2.16274 A42 1.92842 -0.00002 0.00005 -0.00015 -0.00010 1.92832 A43 2.10768 0.00001 -0.00006 0.00007 0.00001 2.10770 A44 2.24674 0.00002 0.00000 0.00010 0.00010 2.24685 A45 1.98956 0.00003 -0.00006 0.00011 0.00005 1.98961 A46 2.08840 -0.00002 -0.00004 -0.00004 -0.00008 2.08832 A47 2.20511 -0.00001 0.00010 -0.00008 0.00003 2.20513 A48 2.11636 0.00000 0.00009 -0.00004 0.00005 2.11642 A49 2.09318 -0.00002 0.00002 -0.00006 -0.00004 2.09314 A50 2.07364 0.00001 -0.00011 0.00010 -0.00001 2.07363 A51 2.10930 -0.00001 0.00007 -0.00007 -0.00000 2.10930 A52 2.09719 0.00002 -0.00012 0.00013 0.00002 2.09721 A53 2.07651 -0.00000 0.00004 -0.00006 -0.00001 2.07649 A54 2.09167 -0.00001 0.00013 -0.00008 0.00005 2.09172 A55 2.10103 -0.00001 0.00012 -0.00010 0.00001 2.10105 A56 2.09044 0.00002 -0.00025 0.00019 -0.00006 2.09037 A57 2.09466 0.00001 0.00011 -0.00002 0.00009 2.09475 A58 2.09762 -0.00004 0.00018 -0.00019 -0.00001 2.09761 A59 2.09090 0.00003 -0.00029 0.00021 -0.00008 2.09082 A60 2.09229 -0.00002 0.00021 -0.00016 0.00006 2.09234 A61 2.09065 0.00002 -0.00025 0.00019 -0.00006 2.09058 A62 2.10025 0.00000 0.00004 -0.00003 0.00001 2.10026 A63 2.10851 -0.00000 -0.00001 0.00000 -0.00001 2.10850 A64 2.08120 0.00001 -0.00013 0.00011 -0.00002 2.08117 A65 2.09345 -0.00001 0.00015 -0.00011 0.00003 2.09349 A66 2.09875 -0.00001 -0.00004 0.00001 -0.00003 2.09872 A67 2.14172 0.00002 -0.00002 0.00005 0.00003 2.14175 A68 2.04259 -0.00001 0.00006 -0.00006 0.00000 2.04259 A69 2.09529 0.00001 -0.00001 0.00003 0.00002 2.09530 A70 2.08531 -0.00001 -0.00010 -0.00002 -0.00012 2.08520 A71 2.10258 0.00000 0.00011 -0.00001 0.00010 2.10268 A72 2.07174 0.00001 0.00006 -0.00000 0.00006 2.07181 A73 2.07597 0.00001 -0.00004 0.00004 -0.00000 2.07597 A74 2.13547 -0.00001 -0.00002 -0.00003 -0.00006 2.13541 A75 2.06342 0.00001 0.00001 0.00003 0.00004 2.06346 A76 2.09856 -0.00001 -0.00008 -0.00000 -0.00008 2.09848 A77 2.12121 -0.00000 0.00007 -0.00003 0.00004 2.12124 A78 2.08223 -0.00000 0.00002 -0.00003 -0.00001 2.08222 A79 2.12069 0.00000 0.00008 -0.00002 0.00006 2.12075 A80 2.08026 0.00000 -0.00010 0.00005 -0.00005 2.08021 A81 2.08423 0.00001 0.00003 -0.00000 0.00002 2.08425 A82 2.05158 -0.00002 0.00003 -0.00006 -0.00003 2.05155 A83 2.14738 0.00001 -0.00006 0.00006 0.00000 2.14738 A84 3.14134 -0.00010 0.00059 -0.00481 -0.00422 3.13712 A85 3.14448 -0.00005 0.00030 -0.00190 -0.00160 3.14288 D1 0.00079 -0.00003 0.00013 -0.00100 -0.00087 -0.00008 D2 3.11697 -0.00002 0.00070 -0.00076 -0.00006 3.11691 D3 0.00643 0.00003 -0.00031 0.00118 0.00088 0.00730 D4 -3.10967 0.00001 -0.00006 0.00047 0.00042 -3.10925 D5 1.22854 0.00001 0.00030 0.00073 0.00103 1.22957 D6 -0.87901 0.00002 0.00046 0.00042 0.00088 -0.87813 D7 -2.97544 0.00002 0.00045 0.00056 0.00100 -2.97444 D8 0.00310 0.00000 -0.00008 -0.00004 -0.00012 0.00298 D9 3.11017 0.00001 0.00046 0.00018 0.00064 3.11081 D10 -0.00472 0.00000 0.00012 0.00005 0.00017 -0.00455 D11 -3.13803 -0.00000 -0.00059 0.00024 -0.00035 -3.13837 D12 -3.10770 -0.00001 -0.00050 -0.00019 -0.00069 -3.10838 D13 0.04218 -0.00001 -0.00121 0.00000 -0.00120 0.04097 D14 -1.58632 0.00001 0.00017 0.00041 0.00058 -1.58575 D15 2.55002 0.00000 0.00056 0.00016 0.00072 2.55074 D16 0.50925 0.00000 0.00037 0.00031 0.00067 0.50992 D17 1.51300 0.00002 0.00084 0.00067 0.00151 1.51451 D18 -0.63384 0.00001 0.00123 0.00042 0.00165 -0.63219 D19 -2.67461 0.00001 0.00104 0.00057 0.00160 -2.67301 D20 -0.00060 -0.00000 0.00002 0.00002 0.00004 -0.00056 D21 3.13334 0.00000 0.00003 0.00001 0.00004 3.13337 D22 -0.00210 0.00000 0.00005 0.00001 0.00006 -0.00204 D23 -3.13589 -0.00000 0.00004 0.00002 0.00006 -3.13583 D24 0.00399 -0.00000 -0.00010 -0.00003 -0.00013 0.00386 D25 3.13694 -0.00000 0.00064 -0.00024 0.00040 3.13734 D26 -0.00783 0.00002 0.00008 0.00052 0.00061 -0.00722 D27 -3.12361 0.00000 -0.00051 0.00028 -0.00023 -3.12383 D28 0.01309 0.00000 -0.00033 0.00042 0.00009 0.01319 D29 3.13911 -0.00000 -0.00017 -0.00012 -0.00029 3.13882 D30 0.89535 -0.00000 0.00040 0.00016 0.00057 0.89592 D31 3.01314 -0.00002 0.00027 0.00040 0.00066 3.01381 D32 -1.15649 -0.00000 0.00019 0.00044 0.00063 -1.15586 D33 3.02912 0.00002 0.00001 0.00049 0.00050 3.02962 D34 -1.13628 0.00000 -0.00013 0.00073 0.00060 -1.13568 D35 0.97727 0.00001 -0.00020 0.00077 0.00057 0.97784 D36 -1.16624 -0.00000 0.00021 0.00016 0.00037 -1.16586 D37 0.95155 -0.00002 0.00007 0.00040 0.00047 0.95202 D38 3.06511 -0.00000 0.00000 0.00044 0.00044 3.06554 D39 -1.04564 -0.00001 0.00066 -0.00005 0.00061 -1.04503 D40 1.08418 0.00001 0.00010 0.00045 0.00055 1.08473 D41 -3.13542 0.00000 0.00034 0.00033 0.00067 -3.13475 D42 3.12298 -0.00000 0.00077 -0.00030 0.00047 3.12345 D43 -1.03038 0.00002 0.00021 0.00019 0.00040 -1.02998 D44 1.03320 0.00000 0.00045 0.00007 0.00052 1.03373 D45 1.01661 -0.00001 0.00078 -0.00031 0.00047 1.01708 D46 -3.13675 0.00001 0.00023 0.00018 0.00041 -3.13634 D47 -1.07317 -0.00000 0.00047 0.00006 0.00053 -1.07264 D48 -0.01924 -0.00000 -0.00024 0.00053 0.00029 -0.01895 D49 3.13961 -0.00001 0.00017 0.00001 0.00018 3.13980 D50 2.06419 0.00000 -0.00013 0.00046 0.00033 2.06452 D51 -1.06014 -0.00000 0.00028 -0.00006 0.00022 -1.05992 D52 -2.11573 0.00001 -0.00024 0.00062 0.00038 -2.11535 D53 1.04313 0.00001 0.00017 0.00010 0.00027 1.04339 D54 1.00268 -0.00001 -0.00103 0.00084 -0.00020 1.00248 D55 3.09906 -0.00001 -0.00109 0.00081 -0.00028 3.09879 D56 -1.09129 -0.00001 -0.00080 0.00072 -0.00008 -1.09137 D57 -1.13778 0.00001 -0.00052 0.00036 -0.00016 -1.13795 D58 0.95860 0.00001 -0.00058 0.00033 -0.00024 0.95836 D59 3.05143 0.00001 -0.00029 0.00024 -0.00005 3.05139 D60 3.08095 0.00000 -0.00097 0.00064 -0.00033 3.08063 D61 -1.10585 -0.00000 -0.00102 0.00061 -0.00041 -1.10625 D62 0.98699 -0.00000 -0.00073 0.00052 -0.00021 0.98678 D63 2.36135 -0.00001 -0.00213 -0.00099 -0.00311 2.35823 D64 -0.80832 0.00001 -0.00149 -0.00073 -0.00222 -0.81054 D65 -1.77198 -0.00003 -0.00243 -0.00080 -0.00323 -1.77521 D66 1.34154 -0.00001 -0.00179 -0.00054 -0.00233 1.33921 D67 0.30110 -0.00002 -0.00204 -0.00107 -0.00311 0.29799 D68 -2.86857 0.00000 -0.00141 -0.00081 -0.00221 -2.87078 D69 -0.01223 -0.00003 0.00042 -0.00117 -0.00074 -0.01298 D70 -3.13703 -0.00002 0.00025 -0.00057 -0.00033 -3.13735 D71 3.10128 -0.00001 0.00015 -0.00039 -0.00024 3.10104 D72 -0.02351 0.00000 -0.00003 0.00020 0.00017 -0.02334 D73 2.86180 0.00001 0.00074 0.00071 0.00145 2.86325 D74 -0.28252 0.00001 0.00070 0.00067 0.00137 -0.28115 D75 -0.29746 0.00000 0.00093 0.00009 0.00102 -0.29644 D76 2.84142 0.00000 0.00088 0.00005 0.00093 2.84235 D77 3.12697 -0.00000 -0.00007 0.00000 -0.00006 3.12691 D78 -0.03550 0.00000 -0.00021 0.00016 -0.00006 -0.03556 D79 -0.01193 0.00000 -0.00002 0.00004 0.00002 -0.01190 D80 3.10878 0.00000 -0.00017 0.00019 0.00003 3.10881 D81 -3.13011 0.00000 0.00009 -0.00002 0.00007 -3.13004 D82 0.00412 -0.00000 0.00017 -0.00010 0.00007 0.00419 D83 0.00883 -0.00000 0.00004 -0.00005 -0.00001 0.00882 D84 -3.14013 -0.00000 0.00013 -0.00014 -0.00001 -3.14014 D85 0.00644 -0.00000 -0.00003 -0.00003 -0.00006 0.00638 D86 3.13793 0.00000 -0.00006 0.00010 0.00003 3.13796 D87 -3.11451 -0.00000 0.00012 -0.00018 -0.00006 -3.11457 D88 0.01698 -0.00000 0.00008 -0.00006 0.00003 0.01701 D89 3.14067 0.00000 0.00005 0.00013 0.00018 3.14085 D90 0.00229 0.00000 0.00006 0.00002 0.00008 0.00237 D91 0.00912 0.00000 0.00008 0.00001 0.00009 0.00921 D92 -3.12926 -0.00000 0.00009 -0.00010 -0.00001 -3.12927 D93 3.13947 -0.00000 -0.00003 -0.00014 -0.00017 3.13930 D94 0.00071 -0.00000 -0.00012 -0.00002 -0.00014 0.00056 D95 -0.00534 -0.00000 -0.00004 -0.00003 -0.00007 -0.00541 D96 3.13908 0.00000 -0.00013 0.00009 -0.00004 3.13904 D97 -0.00030 0.00000 -0.00001 0.00005 0.00004 -0.00026 D98 -3.13447 0.00000 -0.00010 0.00013 0.00003 -3.13444 D99 3.13845 -0.00000 0.00007 -0.00007 0.00000 3.13845 D100 0.00428 -0.00000 -0.00001 0.00001 -0.00000 0.00428 D101 -3.12618 -0.00000 0.00012 -0.00021 -0.00009 -3.12626 D102 0.01117 -0.00000 -0.00015 -0.00004 -0.00018 0.01098 D103 -0.00089 0.00000 -0.00026 0.00028 0.00002 -0.00087 D104 3.13645 0.00000 -0.00053 0.00045 -0.00008 3.13637 D105 -0.01356 0.00001 -0.00039 0.00055 0.00016 -0.01340 D106 3.12579 -0.00000 -0.00007 0.00009 0.00002 3.12582 D107 -3.13841 0.00000 0.00001 0.00004 0.00005 -3.13836 D108 0.00094 -0.00001 0.00033 -0.00041 -0.00008 0.00086 D109 -3.14109 -0.00000 0.00007 -0.00006 0.00002 -3.14107 D110 0.00027 0.00000 0.00007 0.00002 0.00009 0.00036 D111 0.00479 -0.00000 0.00035 -0.00023 0.00012 0.00491 D112 -3.13703 -0.00000 0.00034 -0.00016 0.00019 -3.13684 D113 -3.14147 -0.00000 0.00007 -0.00013 -0.00006 -3.14153 D114 -0.00097 0.00000 -0.00001 0.00003 0.00002 -0.00095 D115 0.00036 -0.00000 0.00008 -0.00021 -0.00013 0.00023 D116 3.14086 -0.00000 -0.00000 -0.00005 -0.00005 3.14081 D117 -0.00032 0.00000 -0.00002 0.00008 0.00006 -0.00026 D118 -3.14091 0.00000 0.00001 0.00008 0.00008 -3.14083 D119 -3.14081 -0.00000 0.00006 -0.00008 -0.00001 -3.14083 D120 0.00179 -0.00000 0.00009 -0.00008 0.00000 0.00179 D121 3.13905 -0.00000 0.00013 -0.00021 -0.00009 3.13897 D122 -0.00034 0.00000 -0.00019 0.00023 0.00004 -0.00030 D123 -0.00352 -0.00000 0.00010 -0.00021 -0.00011 -0.00363 D124 3.14027 0.00000 -0.00022 0.00024 0.00002 3.14029 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.009634 0.000006 NO RMS Displacement 0.002283 0.000004 NO Predicted change in Energy=-5.034470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961958 7.973681 6.687076 2 9 0 -2.023041 10.801973 2.790250 3 9 0 2.365948 9.389544 -0.064725 4 8 0 1.086967 8.437186 4.451236 5 7 0 1.114685 11.198105 5.101588 6 7 0 2.091541 10.927207 5.993295 7 7 0 2.730825 12.590104 4.596575 8 7 0 -0.482623 7.381613 6.490414 9 7 0 3.756314 4.205688 11.989865 10 6 0 3.034390 11.786570 5.648465 11 6 0 1.515013 12.186826 4.278199 12 6 0 -0.113405 10.439153 5.102252 13 6 0 -0.055547 9.197736 4.168497 14 6 0 -1.347453 8.335182 4.370660 15 6 0 -1.352111 7.107267 3.450596 16 6 0 -1.466546 7.890045 5.802383 17 6 0 -2.180817 7.279158 8.047711 18 6 0 -0.859677 7.035540 7.770247 19 6 0 2.978129 4.688930 11.273847 20 6 0 0.127372 6.443300 8.683962 21 6 0 -0.104722 6.382247 10.065773 22 6 0 0.823845 5.806584 10.917342 23 6 0 2.016634 5.283174 10.398085 24 6 0 2.263884 5.348035 9.020330 25 6 0 1.326172 5.923062 8.176667 26 6 0 0.056132 9.652353 2.717219 27 6 0 1.173997 9.306930 1.956301 28 6 0 1.279909 9.737908 0.642302 29 6 0 0.304550 10.514383 0.035195 30 6 0 -0.815177 10.866983 0.782014 31 6 0 -0.918448 10.435074 2.094362 32 1 0 3.973988 11.838943 6.181651 33 1 0 0.895764 12.576379 3.482115 34 1 0 0.939572 8.022834 5.322140 35 1 0 -2.211797 8.962340 4.133630 36 1 0 -2.731106 7.069840 8.953637 37 1 0 -1.011561 6.805669 10.485630 38 1 0 0.637983 5.766480 11.985298 39 1 0 3.187775 4.945184 8.619153 40 1 0 1.513430 5.967823 7.109680 41 1 0 1.956233 8.705101 2.401557 42 1 0 0.422893 10.833001 -0.994299 43 1 0 -1.610365 11.471883 0.360174 44 1 0 -0.937044 11.094439 4.812475 45 1 0 -0.271064 10.114800 6.132559 46 1 0 -0.462202 6.499976 3.630154 47 1 0 -2.238215 6.494081 3.634992 48 1 0 -1.358424 7.412700 2.401433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905716 0.000000 3 F 8.716540 5.423013 0.000000 4 O 4.648398 4.245379 4.789225 0.000000 5 N 5.434123 3.917209 5.614921 2.836617 0.000000 6 N 5.894277 5.215838 6.256142 3.096340 1.350102 7 N 7.621635 5.390683 5.666078 4.468794 2.191942 8 N 2.556623 5.269057 7.424014 2.781383 4.364153 9 N 9.351605 12.710029 13.195401 9.047758 10.164667 10 C 7.181436 5.892065 6.231620 4.055143 2.081018 11 C 6.602768 4.080396 5.235443 3.777957 1.347516 12 C 4.087111 3.020546 5.826364 2.423342 1.443680 13 C 4.035935 2.888628 4.880635 1.401327 2.498314 14 C 2.846592 3.006522 5.879938 2.437888 3.846128 15 C 3.717133 3.812749 5.602699 2.952806 5.054286 16 C 1.739521 4.226340 7.166551 2.940304 4.254071 17 C 1.715771 6.330561 9.536163 4.995405 5.907462 18 C 2.544200 6.351362 8.793906 4.095103 5.324170 19 C 8.192233 11.591048 12.289578 8.010864 9.161798 20 C 3.984166 7.639250 9.499005 4.776230 6.034596 21 C 4.702345 8.726233 10.852420 6.096386 7.023003 22 C 6.076493 9.955315 11.654247 6.985688 7.935747 23 C 6.767333 10.230115 11.245207 6.795372 7.990794 24 C 6.296628 9.324005 9.943965 5.639558 7.134460 25 C 4.981162 8.002155 9.001009 4.500764 6.109575 26 C 5.261803 2.376956 3.625401 2.355009 3.032342 27 C 6.423699 3.626524 2.347790 2.643621 3.670543 28 C 7.592445 4.081102 1.341912 4.029526 4.695179 29 C 7.834077 3.618110 2.350449 4.942504 5.176112 30 C 6.917342 2.344392 3.608234 4.794293 4.742649 31 C 5.597090 1.356098 4.067192 3.683490 3.709346 32 H 7.956322 6.967157 6.899461 4.785518 3.122952 33 H 6.807247 3.485200 4.989733 4.255428 2.137816 34 H 4.133691 4.786560 5.737661 0.975647 3.187735 35 H 2.839062 2.285727 6.226110 3.355370 4.123235 36 H 2.451025 7.239994 10.615642 6.059615 6.831615 37 H 4.426885 8.729971 11.375147 6.593905 7.266521 38 H 6.775136 10.816014 12.701004 8.006020 8.781530 39 H 7.122073 9.768863 9.789661 5.829151 7.467930 40 H 4.922516 7.384654 7.994188 3.653348 5.616697 41 H 6.564240 4.514707 2.592079 2.242451 3.770071 42 H 8.867719 4.506259 2.592902 5.986215 6.145869 43 H 7.354856 2.554281 4.508630 5.763833 5.475569 44 H 4.165758 2.313940 6.132170 3.359778 2.074590 45 H 3.483215 3.835708 6.773932 2.735961 2.038811 46 H 4.214897 4.652831 5.477241 2.612830 5.169536 47 H 3.468174 4.395204 6.577988 3.936844 5.959922 48 H 4.610071 3.475639 4.884752 3.351298 5.266535 6 7 8 9 10 6 N 0.000000 7 N 2.263788 0.000000 8 N 4.409612 6.406344 0.000000 9 N 9.160193 11.225453 7.635381 0.000000 10 C 1.321505 1.358047 5.699289 9.909808 0.000000 11 C 2.204672 1.319922 5.654600 11.322181 2.084788 12 C 2.427744 3.601658 3.378145 10.063301 3.467347 13 C 3.306198 4.410814 2.978589 10.031183 4.294191 14 C 4.601980 5.898114 2.480036 10.057507 5.722361 15 C 5.737246 6.931459 3.173605 10.365051 6.779962 16 C 4.681963 6.415796 1.303839 8.895937 5.955251 17 C 5.981799 8.015030 2.306411 7.761206 7.298734 18 C 5.197338 7.336012 1.378372 6.864446 6.499077 19 C 8.221092 10.347737 6.489112 1.162660 9.056741 20 C 5.585970 7.827381 2.462555 5.394916 6.798200 21 C 6.485777 8.745852 3.731586 4.831888 7.653322 22 C 7.216237 9.465982 4.877014 3.508924 8.270901 23 C 7.159811 9.357286 5.091132 2.592533 8.117196 24 C 6.349788 8.499130 4.251967 3.514319 7.308754 25 C 5.513109 7.696724 2.870986 4.836884 6.609881 26 C 4.062119 4.395035 4.436611 11.372751 4.692239 27 C 4.445729 4.491546 5.197058 11.548309 4.820970 28 C 5.541327 5.086890 6.546683 12.864884 5.686553 29 C 6.233997 5.567909 7.218292 13.950930 6.370187 30 C 5.967418 5.485813 6.696582 13.816197 6.272730 31 C 4.950142 4.921627 5.370181 12.592841 5.484808 32 H 2.100083 2.149922 6.310666 9.594234 1.081608 33 H 3.233524 2.147011 6.159172 12.273265 3.144931 34 H 3.195757 4.959333 1.949017 8.183104 4.319775 35 H 5.083087 6.148537 3.323127 10.952832 6.147640 36 H 6.848418 8.904493 3.349679 7.714187 8.149396 37 H 6.840862 9.063449 4.071024 5.635181 8.035998 38 H 8.040525 10.273026 5.835938 3.487131 9.063096 39 H 6.624308 8.650707 4.892805 3.497397 7.460098 40 H 5.116251 7.186957 2.523197 5.652597 6.189207 41 H 4.225712 4.528945 4.941496 10.743401 4.604377 42 H 7.184687 6.298558 8.291740 14.953979 7.201078 43 H 6.762605 6.167936 7.455331 14.725779 7.045481 44 H 3.254939 3.966974 4.099641 10.999884 4.117064 45 H 2.502259 4.183027 2.764620 9.243669 3.735664 46 H 5.630844 6.943993 2.993123 9.640768 6.651902 47 H 6.630308 7.923225 3.467456 10.534469 7.737239 48 H 6.095530 6.953137 4.181836 11.330644 6.997912 11 12 13 14 15 11 C 0.000000 12 C 2.526889 0.000000 13 C 3.378365 1.554465 0.000000 14 C 4.799731 2.546526 1.566490 0.000000 15 C 5.891285 3.919671 2.562522 1.534377 0.000000 16 C 5.447490 2.969701 2.523996 1.504047 2.481277 17 C 7.207882 4.789101 4.821412 3.915403 4.674373 18 C 6.661028 4.388588 4.277186 3.672082 4.348220 19 C 10.358486 8.983943 8.945307 8.925233 9.262968 20 C 7.370507 5.371542 5.292429 4.935473 5.478854 21 C 8.355398 6.410546 6.535079 6.147572 6.770686 22 C 9.233819 7.493625 7.603957 7.346250 7.885357 23 C 9.239320 7.692011 7.643657 7.547296 7.933685 24 C 8.355697 6.849988 6.613642 6.601836 6.869663 25 C 7.380274 5.649734 5.357058 5.239492 5.559792 26 C 3.314897 2.517177 1.524912 2.537491 2.999742 27 C 3.715010 3.582784 2.533281 3.623691 3.667787 28 C 4.390014 4.724852 3.809105 4.771932 4.662008 29 C 4.718619 5.084822 4.352863 5.125846 5.100778 30 C 4.403984 4.397724 3.851192 4.423993 4.641669 31 C 3.709381 3.113762 2.564691 3.126520 3.619632 32 H 3.129011 4.453235 5.221678 6.623728 7.629859 33 H 1.081189 2.865484 3.576498 4.879476 5.913131 34 H 4.331255 2.644941 1.923942 2.496670 3.097217 35 H 4.930246 2.742710 2.169341 1.093893 2.155664 36 H 8.128517 5.747852 5.880827 4.951693 5.673314 37 H 8.594918 6.556649 6.822178 6.312296 7.049726 38 H 10.069230 8.353131 8.564864 8.277856 8.865626 39 H 8.607170 7.310956 6.957850 7.078847 7.211044 40 H 6.833249 5.164219 4.641615 4.614247 4.785244 41 H 3.979808 3.818912 2.722504 3.863748 3.820824 42 H 5.552009 6.132753 5.436677 6.177055 6.065379 43 H 5.062613 5.078851 4.700269 5.098237 5.354183 44 H 2.737031 1.091674 2.188430 2.824382 4.233738 45 H 3.304847 1.091601 2.178300 2.725791 4.172150 46 H 6.055543 4.219697 2.780843 2.167948 1.092237 47 H 6.848925 4.715004 3.515454 2.173549 1.093242 48 H 5.879725 4.243102 2.829551 2.174615 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.434104 0.000000 18 C 2.229565 1.371768 0.000000 19 C 7.742040 6.613014 5.701801 0.000000 20 C 3.596825 2.535983 1.469656 4.232272 0.000000 21 C 4.722766 3.031038 2.503235 3.718969 1.402496 22 C 5.979090 4.408089 3.774757 2.452995 2.424555 23 C 6.328412 5.208340 4.271941 1.429880 2.802395 24 C 5.543746 4.942731 3.763910 2.454159 2.424342 25 C 4.159991 3.762260 2.486106 3.720828 1.401826 26 C 3.865555 6.249011 5.763637 10.314529 6.775332 27 C 4.875692 7.243750 6.564832 10.554501 7.386286 28 C 6.130583 8.535933 7.917590 11.891420 8.766475 29 C 6.579087 8.991337 8.560888 12.937976 9.560663 30 C 5.872864 8.217530 7.969776 12.752884 9.104842 31 C 4.530674 6.855344 6.616340 11.509319 7.775013 32 H 6.733279 7.883872 6.997188 8.834301 7.083147 33 H 5.738107 7.640062 7.222918 11.280920 8.078632 34 H 2.457167 4.209349 3.194569 7.119932 3.802163 35 H 2.118950 4.260762 4.331948 9.807143 5.702876 36 H 3.493173 1.080433 2.214461 6.606623 2.938738 37 H 4.828632 2.744959 2.729325 4.584702 2.162057 38 H 6.867825 5.073305 4.649748 2.672743 3.408465 39 H 6.186203 5.881816 4.633799 2.675260 3.408022 40 H 3.779448 4.030752 2.684773 4.595779 2.150720 41 H 4.893398 7.143357 6.288053 9.792416 6.923083 42 H 7.643680 10.058183 9.637580 13.956583 10.631347 43 H 6.516739 8.775111 8.669132 13.644449 9.878858 44 H 3.395354 5.154618 5.022854 9.904971 6.144468 45 H 2.547101 3.918651 3.536994 8.150470 4.488688 46 H 2.767594 4.803704 4.193469 8.575651 5.088397 47 H 2.691054 4.482380 4.392480 9.424485 5.575902 48 H 3.435987 5.707417 5.405105 10.244234 6.528207 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.412166 1.402260 0.000000 24 C 2.787981 2.425414 1.401266 0.000000 25 C 2.413924 2.788763 2.412652 1.386264 0.000000 26 C 8.044918 9.089628 9.051464 7.945473 6.732472 27 C 8.715069 9.626801 9.389588 8.170754 7.082844 28 C 10.098488 11.010893 10.750010 9.509499 8.445226 29 C 10.856083 11.868200 11.733979 10.548119 9.402527 30 C 10.334688 11.446348 11.474619 10.383123 9.149241 31 C 8.979474 10.114519 10.203362 9.163747 7.898798 32 H 7.842054 8.290931 8.036645 7.287966 6.781494 33 H 9.094657 10.055739 10.113250 9.208286 8.154182 34 H 5.126804 6.019256 5.867794 4.752364 3.564663 35 H 6.803452 8.074198 8.405908 7.548163 6.172567 36 H 2.933858 4.253191 5.274433 5.283843 4.287224 37 H 1.085322 2.133838 3.390520 3.873028 3.402250 38 H 2.148339 1.084750 2.157200 3.407299 3.873474 39 H 3.872776 3.407616 2.156480 1.084807 2.148861 40 H 3.395386 3.872959 3.396404 2.144272 1.084218 41 H 8.269425 9.066548 8.698143 7.427833 6.441165 42 H 11.933682 12.934946 12.772118 11.565764 10.441744 43 H 11.062098 12.225989 12.337540 11.292017 10.025479 44 H 7.105959 8.266290 8.584524 7.808531 6.571383 45 H 5.424923 6.530980 6.839070 6.122682 4.929524 46 H 6.446614 7.432215 7.309591 6.149188 4.919542 47 H 6.776374 7.929785 8.081427 7.112257 5.801528 48 H 7.834264 8.936588 8.937132 7.822644 6.540596 26 27 28 29 30 26 C 0.000000 27 C 1.395684 0.000000 28 C 2.410442 1.386922 0.000000 29 C 2.828084 2.429923 1.386657 0.000000 30 C 2.445306 2.787386 2.384054 1.391350 0.000000 31 C 1.396570 2.381196 2.725306 2.396285 1.385448 32 H 5.668603 5.666094 6.508210 7.279983 7.282643 33 H 3.136873 3.618676 4.033488 4.059879 3.624900 34 H 3.197095 3.610088 4.995818 5.879019 5.637470 35 H 2.761493 4.040186 4.998289 5.053515 4.100188 36 H 7.302807 8.319683 9.606515 10.030888 9.212193 37 H 8.342169 9.153274 10.523306 11.166840 10.521074 38 H 10.066571 10.649080 12.035277 12.863077 12.395176 39 H 8.172971 8.214240 9.499490 10.630772 10.607170 40 H 5.915505 6.149974 7.489664 8.495937 8.334479 41 H 2.146465 1.082749 2.149206 3.406058 3.870060 42 H 3.912008 3.405743 2.147595 1.084149 2.165470 43 H 3.412267 3.871345 3.382299 2.165483 1.084518 44 H 2.730587 3.976105 4.913797 4.969952 4.038713 45 H 3.462002 4.492436 5.717559 6.137495 5.430484 46 H 3.322590 3.654849 4.737765 5.443079 5.225633 47 H 4.010115 4.730044 5.644095 5.965486 5.411727 48 H 2.667721 3.193651 3.932167 4.240874 3.853532 31 32 33 34 35 31 C 0.000000 32 H 6.527841 0.000000 33 H 3.130880 4.160141 0.000000 34 H 4.437307 4.950669 4.911454 0.000000 35 H 2.828483 7.122723 4.810685 3.496621 0.000000 36 H 7.852401 8.682543 8.568180 5.250700 5.204201 37 H 9.143010 8.289378 9.272982 5.652437 6.814668 38 H 11.047574 9.038035 10.897032 7.041290 8.943348 39 H 9.464294 7.354146 9.480380 5.039508 8.087820 40 H 7.143094 6.433167 7.563978 2.783466 5.630393 41 H 3.369120 5.308617 4.156801 3.166843 4.520921 42 H 3.390777 8.069476 4.827138 6.932633 6.061074 43 H 2.135680 8.075229 4.152964 6.558905 4.571488 44 H 2.797007 5.152395 2.706508 3.635410 2.575204 45 H 4.102282 4.582090 3.800751 2.549263 3.015017 46 H 4.248743 7.395572 6.228054 2.673366 3.062320 47 H 4.432466 8.581637 6.843942 3.909205 2.518261 48 H 3.069629 7.894067 5.736969 3.766109 2.475911 36 37 38 39 40 36 H 0.000000 37 H 2.318108 0.000000 38 H 4.715982 2.459658 0.000000 39 H 6.297555 4.957778 4.301964 0.000000 40 H 4.757175 4.298210 4.957681 2.475425 0.000000 41 H 8.220400 8.818610 10.110459 7.369679 5.463990 42 H 11.093716 12.250136 13.935058 11.607300 9.514920 43 H 9.720168 11.164989 13.143448 11.568521 9.252493 44 H 6.046924 7.112228 9.072886 8.325759 6.128962 45 H 4.825150 5.517963 7.347708 6.698630 4.619156 46 H 5.814821 6.884242 8.459129 6.374153 4.036510 47 H 5.372376 6.966563 8.861689 7.528766 5.140550 48 H 6.703222 8.114372 9.927041 8.088053 5.701123 41 42 43 44 45 41 H 0.000000 42 H 4.290795 0.000000 43 H 4.954084 2.525254 0.000000 44 H 4.460103 5.969623 4.518718 0.000000 45 H 4.568203 7.196491 6.079131 1.773653 0.000000 46 H 3.495834 6.398755 6.060603 4.767856 4.400626 47 H 4.899323 6.880266 5.991422 4.923698 4.818415 48 H 3.557703 5.138341 4.550515 4.421073 4.733391 46 47 48 46 H 0.000000 47 H 1.776030 0.000000 48 H 1.773706 1.771880 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303707 0.0721951 0.0654386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2650936782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.004071 0.000662 -0.000029 Rot= 1.000000 -0.000005 -0.000035 0.000101 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2873 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2357 1320. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798437 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014248 -0.000016492 0.000010060 2 9 0.000019087 -0.000004123 -0.000014592 3 9 0.000031849 -0.000009736 -0.000012795 4 8 0.000038418 -0.000022475 0.000059289 5 7 0.000104089 0.000057850 0.000006416 6 7 -0.000004818 -0.000049291 0.000034077 7 7 0.000023447 0.000049496 -0.000038650 8 7 0.000058094 -0.000009587 -0.000019379 9 7 0.000089453 -0.000073881 -0.000063244 10 6 -0.000071846 -0.000017339 -0.000003102 11 6 0.000006845 0.000009114 -0.000018403 12 6 -0.000041237 -0.000004339 0.000014096 13 6 -0.000005145 0.000008832 -0.000009227 14 6 -0.000085351 -0.000015606 -0.000014940 15 6 0.000026506 0.000003301 -0.000011624 16 6 -0.000000009 0.000045313 0.000008858 17 6 -0.000002217 0.000023840 -0.000000634 18 6 -0.000018236 -0.000002547 -0.000020758 19 6 -0.000183984 0.000146840 0.000145158 20 6 -0.000020225 0.000002487 -0.000006782 21 6 -0.000015072 0.000011436 0.000037517 22 6 -0.000015919 -0.000006832 0.000079099 23 6 0.000081753 -0.000059405 -0.000115752 24 6 0.000025620 -0.000010815 -0.000029223 25 6 0.000048107 -0.000008685 -0.000027617 26 6 -0.000012765 0.000023206 0.000013490 27 6 -0.000001203 0.000011616 -0.000008516 28 6 -0.000008711 0.000001403 0.000020104 29 6 -0.000028420 0.000008985 0.000014333 30 6 -0.000002990 0.000011038 -0.000020216 31 6 -0.000007721 -0.000024653 0.000008286 32 1 -0.000009331 -0.000004326 -0.000001001 33 1 0.000001188 -0.000001223 0.000023187 34 1 -0.000007623 -0.000009994 -0.000015222 35 1 0.000003765 -0.000039095 0.000016366 36 1 -0.000005310 0.000003015 0.000000229 37 1 0.000010820 -0.000014608 0.000006183 38 1 -0.000014194 0.000003817 -0.000004511 39 1 -0.000003794 0.000001308 -0.000015102 40 1 0.000003245 -0.000005084 0.000005235 41 1 0.000003875 -0.000009130 -0.000008248 42 1 -0.000002252 0.000004278 -0.000006145 43 1 0.000007361 0.000000238 -0.000004697 44 1 0.000011930 -0.000020446 0.000017339 45 1 -0.000010527 0.000001383 -0.000025646 46 1 -0.000004745 -0.000010432 -0.000001590 47 1 0.000006852 0.000016334 -0.000001875 48 1 -0.000004411 0.000005016 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183984 RMS 0.000036849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257653 RMS 0.000024028 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.32D-07 DEPred=-5.03D-07 R=-2.63D-01 Trust test=-2.63D-01 RLast= 9.79D-03 DXMaxT set to 1.16D-01 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00233 0.00274 0.00323 0.00745 0.00932 Eigenvalues --- 0.01098 0.01153 0.01285 0.01586 0.01628 Eigenvalues --- 0.01715 0.01764 0.01791 0.01973 0.02067 Eigenvalues --- 0.02070 0.02131 0.02138 0.02168 0.02173 Eigenvalues --- 0.02174 0.02178 0.02197 0.02204 0.02210 Eigenvalues --- 0.02214 0.02228 0.02233 0.02240 0.02256 Eigenvalues --- 0.02260 0.02269 0.02352 0.02448 0.02505 Eigenvalues --- 0.02562 0.03093 0.04382 0.04508 0.05011 Eigenvalues --- 0.05392 0.05437 0.05583 0.05616 0.05872 Eigenvalues --- 0.06814 0.07177 0.07913 0.09580 0.12748 Eigenvalues --- 0.15439 0.15903 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16014 0.16026 0.16084 0.16272 0.18058 Eigenvalues --- 0.18518 0.19106 0.20768 0.21955 0.22097 Eigenvalues --- 0.22315 0.22853 0.23235 0.23397 0.23599 Eigenvalues --- 0.23817 0.24350 0.24556 0.24913 0.24993 Eigenvalues --- 0.24999 0.25032 0.25162 0.25251 0.25717 Eigenvalues --- 0.26308 0.27518 0.29039 0.29413 0.30228 Eigenvalues --- 0.30499 0.31495 0.33303 0.34415 0.34483 Eigenvalues --- 0.34534 0.34578 0.34786 0.34817 0.35321 Eigenvalues --- 0.35393 0.35416 0.35450 0.35489 0.35504 Eigenvalues --- 0.35658 0.35802 0.35840 0.35963 0.36042 Eigenvalues --- 0.36910 0.38871 0.41157 0.41626 0.42336 Eigenvalues --- 0.42905 0.43060 0.44176 0.45382 0.46589 Eigenvalues --- 0.46603 0.46787 0.46842 0.46895 0.47512 Eigenvalues --- 0.47732 0.48008 0.48692 0.49725 0.51884 Eigenvalues --- 0.52336 0.53645 0.54257 0.56171 0.59119 Eigenvalues --- 0.62907 0.64327 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.20724676D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59467 0.64088 0.01298 -0.09847 -0.07293 RFO-DIIS coefs: -0.02505 -0.02390 -0.02818 Iteration 1 RMS(Cart)= 0.00079137 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28722 0.00001 -0.00013 0.00009 -0.00003 3.28718 R2 3.24234 -0.00002 0.00002 -0.00005 -0.00003 3.24231 R3 2.56265 -0.00002 -0.00000 -0.00003 -0.00003 2.56262 R4 2.53585 0.00003 0.00007 0.00001 0.00008 2.53592 R5 2.64812 0.00005 0.00009 -0.00001 0.00008 2.64820 R6 1.84371 -0.00001 0.00010 -0.00006 0.00004 1.84375 R7 2.55132 -0.00003 -0.00003 0.00002 -0.00002 2.55130 R8 2.54644 0.00002 -0.00005 0.00002 -0.00002 2.54641 R9 2.72816 0.00007 -0.00003 0.00015 0.00012 2.72828 R10 2.49728 -0.00001 0.00001 -0.00001 -0.00000 2.49728 R11 2.56634 0.00004 -0.00002 0.00005 0.00003 2.56637 R12 2.49429 -0.00001 0.00001 0.00003 0.00004 2.49433 R13 2.46390 0.00003 0.00000 0.00004 0.00004 2.46394 R14 2.60475 0.00001 -0.00005 0.00007 0.00002 2.60477 R15 2.19711 0.00005 -0.00001 0.00003 0.00002 2.19713 R16 2.04394 -0.00001 -0.00000 -0.00000 -0.00001 2.04394 R17 2.04315 -0.00002 0.00002 -0.00004 -0.00003 2.04313 R18 2.93751 0.00001 -0.00012 0.00015 0.00002 2.93754 R19 2.06296 -0.00003 0.00003 -0.00007 -0.00004 2.06293 R20 2.06283 -0.00002 0.00005 -0.00009 -0.00004 2.06279 R21 2.96024 0.00003 -0.00019 0.00024 0.00005 2.96029 R22 2.88167 0.00002 -0.00005 0.00007 0.00002 2.88169 R23 2.89955 -0.00000 0.00001 -0.00001 0.00000 2.89956 R24 2.84224 -0.00002 -0.00011 0.00012 0.00001 2.84225 R25 2.06716 -0.00003 0.00005 -0.00010 -0.00005 2.06711 R26 2.06403 0.00000 0.00000 0.00000 0.00001 2.06403 R27 2.06593 -0.00001 0.00003 -0.00006 -0.00002 2.06591 R28 2.06497 0.00000 -0.00003 0.00003 0.00000 2.06497 R29 2.59226 0.00001 0.00002 -0.00001 0.00001 2.59227 R30 2.04172 0.00000 -0.00001 0.00002 0.00001 2.04173 R31 2.77725 0.00002 -0.00001 0.00003 0.00002 2.77727 R32 2.70208 -0.00004 0.00007 -0.00012 -0.00005 2.70203 R33 2.65033 0.00005 -0.00007 0.00013 0.00006 2.65039 R34 2.64907 0.00006 -0.00011 0.00017 0.00007 2.64913 R35 2.61766 -0.00001 0.00005 -0.00005 -0.00001 2.61765 R36 2.05096 -0.00001 0.00001 -0.00003 -0.00002 2.05094 R37 2.64989 0.00004 -0.00009 0.00014 0.00005 2.64993 R38 2.04988 -0.00000 -0.00001 0.00001 -0.00000 2.04988 R39 2.64801 0.00004 -0.00005 0.00009 0.00004 2.64805 R40 2.61966 -0.00001 0.00005 -0.00006 -0.00001 2.61965 R41 2.04999 0.00000 -0.00002 0.00002 0.00000 2.04999 R42 2.04888 -0.00000 0.00000 -0.00001 -0.00001 2.04887 R43 2.63746 0.00001 -0.00002 0.00003 0.00001 2.63747 R44 2.63914 0.00000 0.00000 0.00001 0.00001 2.63914 R45 2.62090 -0.00000 -0.00003 0.00002 -0.00001 2.62090 R46 2.04610 0.00000 -0.00001 0.00001 0.00001 2.04610 R47 2.62040 0.00002 -0.00005 0.00005 0.00001 2.62041 R48 2.62927 -0.00002 0.00004 -0.00005 -0.00001 2.62926 R49 2.04874 0.00001 -0.00002 0.00002 0.00001 2.04875 R50 2.61812 0.00001 -0.00001 0.00002 0.00001 2.61813 R51 2.04944 -0.00000 0.00000 -0.00001 -0.00000 2.04944 A1 1.56327 -0.00001 -0.00008 0.00009 0.00001 1.56328 A2 1.86234 -0.00000 0.00017 -0.00028 -0.00011 1.86223 A3 1.91330 0.00004 0.00006 0.00000 0.00006 1.91336 A4 2.10564 -0.00005 0.00013 -0.00013 0.00000 2.10564 A5 2.26364 0.00001 -0.00019 0.00013 -0.00006 2.26358 A6 1.78585 -0.00005 -0.00011 0.00003 -0.00008 1.78577 A7 1.78437 -0.00005 -0.00009 0.00002 -0.00007 1.78430 A8 1.96216 -0.00003 -0.00000 -0.00003 -0.00004 1.96212 A9 2.01241 0.00006 0.00012 -0.00003 0.00008 2.01249 A10 2.12075 -0.00003 -0.00005 -0.00000 -0.00006 2.12069 A11 2.15000 -0.00002 -0.00006 0.00004 -0.00002 2.14998 A12 1.92884 0.00000 0.00002 -0.00002 0.00000 1.92884 A13 2.14614 -0.00001 0.00006 -0.00007 -0.00001 2.14613 A14 2.20817 0.00000 -0.00008 0.00009 0.00001 2.20818 A15 1.96915 0.00002 0.00002 0.00006 0.00008 1.96923 A16 1.90300 -0.00000 -0.00021 0.00021 0.00000 1.90300 A17 1.85407 -0.00000 0.00002 -0.00001 0.00001 1.85408 A18 1.92624 0.00000 0.00003 0.00005 0.00008 1.92632 A19 1.91245 -0.00002 0.00002 -0.00014 -0.00012 1.91233 A20 1.89645 -0.00000 0.00012 -0.00019 -0.00006 1.89639 A21 1.92046 -0.00001 -0.00013 0.00004 -0.00009 1.92037 A22 1.92571 -0.00001 0.00006 -0.00009 -0.00003 1.92569 A23 1.86933 0.00002 0.00013 -0.00007 0.00006 1.86938 A24 1.90871 0.00000 -0.00012 0.00010 -0.00002 1.90869 A25 1.91381 0.00000 0.00010 -0.00002 0.00008 1.91388 A26 1.92557 -0.00000 -0.00004 0.00005 0.00001 1.92558 A27 1.94526 -0.00000 0.00015 -0.00016 -0.00000 1.94525 A28 1.92956 -0.00006 -0.00011 -0.00001 -0.00012 1.92944 A29 1.88388 0.00004 -0.00008 0.00018 0.00010 1.88399 A30 1.91103 0.00006 -0.00021 0.00029 0.00008 1.91112 A31 1.90338 -0.00002 0.00010 -0.00014 -0.00004 1.90334 A32 1.88955 -0.00000 0.00016 -0.00018 -0.00002 1.88952 A33 1.92187 0.00002 0.00003 0.00005 0.00008 1.92195 A34 1.92856 -0.00002 0.00003 -0.00010 -0.00007 1.92849 A35 1.93056 -0.00001 -0.00001 0.00001 -0.00001 1.93056 A36 1.89737 -0.00000 -0.00004 0.00003 -0.00001 1.89736 A37 1.89437 0.00000 -0.00002 0.00006 0.00004 1.89441 A38 1.89024 0.00000 0.00001 -0.00004 -0.00003 1.89021 A39 1.98134 0.00002 0.00009 -0.00007 0.00001 1.98135 A40 2.13882 0.00001 0.00013 -0.00006 0.00007 2.13889 A41 2.16274 -0.00003 -0.00022 0.00014 -0.00008 2.16266 A42 1.92832 0.00001 0.00009 -0.00009 -0.00000 1.92832 A43 2.10770 -0.00001 -0.00009 0.00005 -0.00004 2.10766 A44 2.24685 0.00000 -0.00000 0.00005 0.00004 2.24689 A45 1.98961 0.00001 -0.00009 0.00010 0.00001 1.98962 A46 2.08832 -0.00000 0.00004 -0.00003 0.00000 2.08832 A47 2.20513 -0.00001 0.00006 -0.00007 -0.00002 2.20512 A48 2.11642 -0.00001 0.00000 -0.00003 -0.00003 2.11639 A49 2.09314 -0.00000 0.00005 -0.00005 -0.00000 2.09313 A50 2.07363 0.00001 -0.00005 0.00008 0.00003 2.07366 A51 2.10930 0.00000 0.00004 -0.00005 -0.00001 2.10929 A52 2.09721 0.00001 -0.00005 0.00010 0.00006 2.09726 A53 2.07649 -0.00001 0.00001 -0.00005 -0.00004 2.07645 A54 2.09172 -0.00002 0.00003 -0.00008 -0.00005 2.09167 A55 2.10105 -0.00000 0.00003 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0.00032 -1.10593 D62 0.98678 -0.00000 -0.00030 0.00053 0.00023 0.98701 D63 2.35823 0.00001 0.00023 -0.00026 -0.00003 2.35820 D64 -0.81054 0.00001 0.00008 0.00003 0.00011 -0.81043 D65 -1.77521 -0.00001 0.00021 -0.00027 -0.00006 -1.77526 D66 1.33921 -0.00000 0.00006 0.00003 0.00008 1.33929 D67 0.29799 -0.00000 0.00030 -0.00037 -0.00007 0.29792 D68 -2.87078 0.00000 0.00015 -0.00008 0.00007 -2.87071 D69 -0.01298 0.00001 0.00045 -0.00056 -0.00012 -0.01309 D70 -3.13735 0.00000 0.00018 -0.00030 -0.00012 -3.13747 D71 3.10104 0.00000 0.00022 -0.00019 0.00003 3.10107 D72 -0.02334 -0.00000 -0.00005 0.00008 0.00003 -0.02332 D73 2.86325 0.00000 -0.00006 0.00032 0.00025 2.86351 D74 -0.28115 0.00000 -0.00003 0.00031 0.00028 -0.28087 D75 -0.29644 0.00001 0.00022 0.00004 0.00026 -0.29618 D76 2.84235 0.00001 0.00025 0.00003 0.00028 2.84263 D77 3.12691 0.00000 0.00004 0.00001 0.00005 3.12696 D78 -0.03556 0.00000 -0.00001 0.00013 0.00013 -0.03543 D79 -0.01190 -0.00000 0.00001 0.00001 0.00002 -0.01188 D80 3.10881 0.00000 -0.00004 0.00014 0.00010 3.10891 D81 -3.13004 -0.00000 -0.00003 -0.00002 -0.00005 -3.13009 D82 0.00419 -0.00000 0.00001 -0.00009 -0.00008 0.00411 D83 0.00882 -0.00000 0.00000 -0.00003 -0.00003 0.00879 D84 -3.14014 -0.00000 0.00004 -0.00009 -0.00005 -3.14020 D85 0.00638 0.00000 0.00000 0.00001 0.00001 0.00639 D86 3.13796 0.00000 -0.00005 0.00007 0.00003 3.13799 D87 -3.11457 -0.00000 0.00005 -0.00012 -0.00007 -3.11464 D88 0.01701 -0.00000 0.00000 -0.00005 -0.00005 0.01695 D89 3.14085 -0.00000 -0.00007 0.00003 -0.00005 3.14081 D90 0.00237 -0.00000 -0.00002 -0.00002 -0.00004 0.00233 D91 0.00921 -0.00000 -0.00003 -0.00003 -0.00006 0.00915 D92 -3.12927 -0.00000 0.00003 -0.00008 -0.00006 -3.12933 D93 3.13930 0.00000 0.00008 -0.00004 0.00004 3.13934 D94 0.00056 0.00000 0.00003 0.00003 0.00005 0.00062 D95 -0.00541 0.00000 0.00003 0.00001 0.00004 -0.00537 D96 3.13904 0.00000 -0.00003 0.00008 0.00005 3.13909 D97 -0.00026 -0.00000 -0.00002 0.00002 -0.00000 -0.00027 D98 -3.13444 0.00000 -0.00006 0.00008 0.00003 -3.13441 D99 3.13845 -0.00000 0.00004 -0.00005 -0.00002 3.13844 D100 0.00428 0.00000 0.00000 0.00001 0.00001 0.00429 D101 -3.12626 -0.00000 0.00008 -0.00016 -0.00008 -3.12634 D102 0.01098 0.00000 0.00002 -0.00001 0.00001 0.01099 D103 -0.00087 0.00000 -0.00012 0.00024 0.00011 -0.00076 D104 3.13637 0.00001 -0.00018 0.00038 0.00021 3.13658 D105 -0.01340 0.00000 -0.00024 0.00041 0.00016 -0.01324 D106 3.12582 0.00000 0.00001 0.00007 0.00008 3.12590 D107 -3.13836 -0.00000 -0.00004 0.00000 -0.00004 -3.13840 D108 0.00086 -0.00000 0.00021 -0.00033 -0.00012 0.00074 D109 -3.14107 -0.00000 0.00001 -0.00004 -0.00003 -3.14110 D110 0.00036 -0.00000 -0.00004 -0.00001 -0.00004 0.00032 D111 0.00491 -0.00000 0.00007 -0.00019 -0.00012 0.00479 D112 -3.13684 -0.00000 0.00002 -0.00016 -0.00014 -3.13698 D113 -3.14153 -0.00000 0.00006 -0.00010 -0.00004 -3.14157 D114 -0.00095 -0.00000 -0.00001 0.00001 -0.00000 -0.00095 D115 0.00023 -0.00000 0.00012 -0.00014 -0.00002 0.00020 D116 3.14081 0.00000 0.00005 -0.00003 0.00001 3.14082 D117 -0.00026 -0.00000 -0.00003 0.00005 0.00002 -0.00024 D118 -3.14083 -0.00000 -0.00003 0.00005 0.00001 -3.14081 D119 -3.14083 -0.00000 0.00004 -0.00006 -0.00002 -3.14085 D120 0.00179 -0.00000 0.00004 -0.00006 -0.00003 0.00177 D121 3.13897 -0.00000 0.00011 -0.00014 -0.00003 3.13894 D122 -0.00030 0.00000 -0.00014 0.00019 0.00006 -0.00024 D123 -0.00363 -0.00000 0.00011 -0.00013 -0.00002 -0.00365 D124 3.14029 0.00000 -0.00013 0.00020 0.00006 3.14036 Item Value Threshold Converged? Maximum Force 0.000258 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.006132 0.000006 NO RMS Displacement 0.000791 0.000004 NO Predicted change in Energy=-5.688874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962120 7.974031 6.687248 2 9 0 -2.023111 10.801665 2.789556 3 9 0 2.366449 9.388872 -0.064355 4 8 0 1.086620 8.437147 4.451613 5 7 0 1.114682 11.197935 5.102107 6 7 0 2.091243 10.926470 5.993950 7 7 0 2.731104 12.589991 4.598121 8 7 0 -0.482820 7.381863 6.490286 9 7 0 3.758686 4.205389 11.986619 10 6 0 3.034240 11.785920 5.649745 11 6 0 1.515306 12.186978 4.279271 12 6 0 -0.113660 10.439268 5.102197 13 6 0 -0.055797 9.197785 4.168510 14 6 0 -1.347828 8.335353 4.370605 15 6 0 -1.352608 7.107493 3.450466 16 6 0 -1.466859 7.890255 5.802349 17 6 0 -2.180886 7.279402 8.047756 18 6 0 -0.859762 7.035816 7.770172 19 6 0 2.978403 4.689696 11.273592 20 6 0 0.127383 6.443627 8.683834 21 6 0 -0.104771 6.382356 10.065657 22 6 0 0.823892 5.806804 10.917190 23 6 0 2.016827 5.283756 10.397838 24 6 0 2.264161 5.348784 9.020085 25 6 0 1.326333 5.923698 8.176479 26 6 0 0.056153 9.652206 2.717178 27 6 0 1.174135 9.306646 1.956484 28 6 0 1.280236 9.737366 0.642418 29 6 0 0.304946 10.513671 0.034975 30 6 0 -0.814931 10.866337 0.781525 31 6 0 -0.918393 10.434678 2.093946 32 1 0 3.973705 11.837907 6.183198 33 1 0 0.896227 12.577053 3.483328 34 1 0 0.938522 8.022249 5.322163 35 1 0 -2.212145 8.962529 4.133639 36 1 0 -2.731119 7.070131 8.953732 37 1 0 -1.011737 6.805434 10.485561 38 1 0 0.637947 5.766521 11.985123 39 1 0 3.188130 4.946176 8.618842 40 1 0 1.513630 5.968571 7.109507 41 1 0 1.956296 8.704840 2.401911 42 1 0 0.423411 10.832091 -0.994569 43 1 0 -1.610068 11.471101 0.359396 44 1 0 -0.937003 11.094787 4.812184 45 1 0 -0.271849 10.114890 6.132393 46 1 0 -0.462912 6.499908 3.630103 47 1 0 -2.238912 6.494570 3.634709 48 1 0 -1.358732 7.412996 2.401321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906043 0.000000 3 F 8.716626 5.423010 0.000000 4 O 4.648100 4.245445 4.789333 0.000000 5 N 5.433833 3.917993 5.615333 2.836525 0.000000 6 N 5.893559 5.216477 6.256437 3.095932 1.350092 7 N 7.621308 5.391807 5.667347 4.468993 2.191950 8 N 2.556635 5.269056 7.423593 2.780819 4.363652 9 N 9.351750 12.709289 13.192149 9.045664 10.162823 10 C 7.180755 5.892897 6.232393 4.054999 2.080946 11 C 6.602622 4.081512 5.236500 3.778188 1.347504 12 C 4.086992 3.020868 5.826451 2.423307 1.443745 13 C 4.035880 2.888645 4.880670 1.401368 2.498445 14 C 2.846635 3.006397 5.880019 2.437921 3.846222 15 C 3.717281 3.812255 5.602682 2.952983 5.054419 16 C 1.739503 4.226423 7.166472 2.940039 4.253873 17 C 1.715755 6.330869 9.535957 4.994918 5.906989 18 C 2.544185 6.351499 8.793471 4.094504 5.323554 19 C 8.192143 11.590953 12.288441 8.010095 9.160669 20 C 3.984158 7.639348 9.498352 4.775557 6.033819 21 C 4.702288 8.726510 10.851876 6.095823 7.022371 22 C 6.076443 9.955526 11.653541 6.985085 7.934988 23 C 6.767272 10.230072 11.244185 6.794612 7.989752 24 C 6.296671 9.323847 9.942828 5.638752 7.133332 25 C 4.981215 8.002017 9.000034 4.499946 6.108529 26 C 5.261910 2.376938 3.625430 2.355099 3.032762 27 C 6.423753 3.626497 2.347800 2.643739 3.670893 28 C 7.592556 4.081058 1.341952 4.029643 4.695689 29 C 7.834298 3.618080 2.350497 4.942637 5.176844 30 C 6.917617 2.344370 3.608268 4.794414 4.743500 31 C 5.597323 1.356080 4.067206 3.683585 3.710119 32 H 7.955455 6.967956 6.900215 4.785270 3.122872 33 H 6.807331 3.486525 4.991204 4.255895 2.137787 34 H 4.132891 4.786494 5.737701 0.975669 3.188171 35 H 2.839104 2.285764 6.226432 3.355441 4.123439 36 H 2.450989 7.240352 10.615444 6.059120 6.831103 37 H 4.426826 8.730478 11.374842 6.593490 7.266175 38 H 6.775032 10.816301 12.700357 8.005455 8.780856 39 H 7.122116 9.768540 9.788290 5.828295 7.466666 40 H 4.922653 7.384398 7.993126 3.652480 5.615609 41 H 6.564222 4.514713 2.592025 2.242605 3.770264 42 H 8.867956 4.506218 2.592987 5.986360 6.146638 43 H 7.355220 2.554296 4.508651 5.763961 5.476513 44 H 4.166063 2.314428 6.132176 3.359778 2.074634 45 H 3.482627 3.835772 6.774025 2.735924 2.038859 46 H 4.214880 4.652511 5.477264 2.613202 5.169822 47 H 3.468405 4.394533 6.577949 3.937017 5.959991 48 H 4.610291 3.474940 4.884734 3.351467 5.266667 6 7 8 9 10 6 N 0.000000 7 N 2.263860 0.000000 8 N 4.408672 6.405794 0.000000 9 N 9.157804 11.222628 7.634792 0.000000 10 C 1.321505 1.358063 5.698416 9.906828 0.000000 11 C 2.204702 1.319943 5.654222 11.319971 2.084756 12 C 2.427795 3.601720 3.377987 10.062385 3.467355 13 C 3.306111 4.411173 2.978349 10.029812 4.294279 14 C 4.601776 5.898423 2.480006 10.056677 5.722336 15 C 5.737073 6.931926 3.173691 10.364046 6.780040 16 C 4.681389 6.415651 1.303860 8.895491 5.954778 17 C 5.980829 8.014361 2.306434 7.761619 7.297719 18 C 5.196209 7.335195 1.378384 6.864387 6.497919 19 C 8.219429 10.345904 6.489056 1.162671 9.054677 20 C 5.584631 7.826251 2.462577 5.394856 6.796735 21 C 6.484616 8.744762 3.731650 4.832762 7.651939 22 C 7.214946 9.464656 4.877067 3.510161 8.269308 23 C 7.158211 9.355639 5.091095 2.592523 8.115273 24 C 6.348069 8.497464 4.251964 3.513016 7.306774 25 C 5.511465 7.695290 2.870980 4.835918 6.608100 26 C 4.062336 4.395895 4.436360 11.370976 4.692727 27 C 4.445902 4.492522 5.196696 11.545837 4.821511 28 C 5.541714 5.088228 6.546321 12.862207 5.687391 29 C 6.234633 5.569529 7.218022 13.948640 6.371288 30 C 5.968152 5.487418 6.696403 13.814498 6.273860 31 C 4.950737 4.922915 5.370028 12.591429 5.485696 32 H 2.100046 2.149920 6.309615 9.590686 1.081605 33 H 3.233529 2.147022 6.159023 12.271283 3.144893 34 H 3.196023 4.960025 1.948029 8.181487 4.320250 35 H 5.083008 6.148979 3.323079 10.952192 6.147737 36 H 6.847396 8.903712 3.349715 7.715097 8.148273 37 H 6.840029 9.062666 4.071148 5.636519 8.034942 38 H 8.039359 10.271750 5.835982 3.489434 9.061589 39 H 6.622472 8.648872 4.892770 3.495171 7.457970 40 H 5.114574 7.185577 2.523221 5.651133 6.187464 41 H 4.225706 4.529686 4.941089 10.740591 4.604719 42 H 7.185400 6.300305 8.291465 14.951539 7.202300 43 H 6.763470 6.169641 7.455224 14.724348 7.046736 44 H 3.255023 3.966922 4.099770 10.999356 4.117031 45 H 2.502406 4.183043 2.764423 9.243342 3.735708 46 H 5.630802 6.944632 2.993140 9.639402 6.652139 47 H 6.630083 7.923596 3.467775 10.534038 7.737240 48 H 6.095393 6.953702 4.181844 11.329371 6.998066 11 12 13 14 15 11 C 0.000000 12 C 2.526901 0.000000 13 C 3.378744 1.554478 0.000000 14 C 4.800093 2.546538 1.566516 0.000000 15 C 5.891776 3.919685 2.562542 1.534379 0.000000 16 C 5.447468 2.969651 2.523918 1.504052 2.481355 17 C 7.207470 4.788997 4.821280 3.915413 4.674470 18 C 6.660466 4.388422 4.276966 3.672065 4.348321 19 C 10.357143 8.983571 8.944911 8.925150 9.263082 20 C 7.369707 5.371347 5.292172 4.935465 5.478980 21 C 8.354672 6.410503 6.534935 6.147601 6.770795 22 C 9.232911 7.493522 7.603768 7.346271 7.885487 23 C 9.238120 7.691690 7.643292 7.547230 7.933794 24 C 8.354461 6.849592 6.613229 6.601797 6.869842 25 C 7.379202 5.649351 5.356654 5.239455 5.559972 26 C 3.315770 2.517264 1.524924 2.537534 2.999647 27 C 3.715919 3.582843 2.533307 3.623767 3.667791 28 C 4.391191 4.724959 3.809128 4.771974 4.661891 29 C 4.720061 5.085028 4.352907 5.125858 5.100501 30 C 4.405488 4.397997 3.851236 4.423953 4.641256 31 C 3.710672 3.114031 2.564720 3.126461 3.619234 32 H 3.128980 4.453235 5.221695 6.623600 7.629826 33 H 1.081176 2.865437 3.577049 4.880068 5.913918 34 H 4.331890 2.645269 1.923920 2.496175 3.096660 35 H 4.930738 2.742718 2.169423 1.093868 2.155618 36 H 8.128028 5.747739 5.880698 4.951700 5.673414 37 H 8.594475 6.556821 6.822192 6.312392 7.049822 38 H 10.068375 8.353092 8.564712 8.277867 8.865714 39 H 8.605779 7.310449 6.957348 7.078767 7.211220 40 H 6.832191 5.163768 4.641163 4.614237 4.785504 41 H 3.980482 3.818966 2.722570 3.863872 3.820973 42 H 5.553498 6.132969 5.436726 6.177061 6.065082 43 H 5.064174 5.079181 4.700327 5.098185 5.353698 44 H 2.736914 1.091653 2.188483 2.824579 4.233853 45 H 3.304775 1.091581 2.178210 2.725505 4.171955 46 H 6.056198 4.219905 2.781037 2.168012 1.092240 47 H 6.849315 4.714961 3.515437 2.173489 1.093231 48 H 5.880281 4.243025 2.829499 2.174613 1.092737 16 17 18 19 20 16 C 0.000000 17 C 2.434097 0.000000 18 C 2.229564 1.371771 0.000000 19 C 7.741991 6.612931 5.701731 0.000000 20 C 3.596844 2.535985 1.469667 4.232191 0.000000 21 C 4.722799 3.030985 2.503252 3.718893 1.402528 22 C 5.979122 4.408048 3.774769 2.452931 2.424572 23 C 6.328382 5.208290 4.271898 1.429853 2.802340 24 C 5.543772 4.942788 3.763942 2.454146 2.424370 25 C 4.160019 3.762325 2.486142 3.720780 1.401862 26 C 3.865529 6.248968 5.763431 10.313984 6.775030 27 C 4.875623 7.243582 6.564478 10.553678 7.385784 28 C 6.130517 8.535806 7.917249 11.890525 8.765965 29 C 6.579074 8.991358 8.560683 12.937255 9.560311 30 C 5.872883 8.217667 7.969698 12.752402 9.104659 31 C 4.530691 6.855473 6.616286 11.508941 7.774879 32 H 6.732661 7.882609 6.995782 8.831741 7.081357 33 H 5.738302 7.639877 7.222592 11.279808 8.078075 34 H 2.456391 4.208490 3.193685 7.119448 3.801424 35 H 2.118919 4.260775 4.331920 9.807029 5.702853 36 H 3.493161 1.080437 2.214490 6.606576 2.938772 37 H 4.828710 2.744895 2.729379 4.584600 2.162110 38 H 6.867834 5.073213 4.649737 2.672744 3.408469 39 H 6.186206 5.881872 4.633818 2.675344 3.408043 40 H 3.779530 4.030886 2.684862 4.595724 2.150782 41 H 4.893314 7.143089 6.287611 9.791466 6.922468 42 H 7.643666 10.058211 9.637371 13.955815 10.630980 43 H 6.516802 8.775367 8.669159 13.644090 9.878790 44 H 3.395615 5.154933 5.023037 9.904816 6.144581 45 H 2.546758 3.918294 3.536758 8.150386 4.488586 46 H 2.767603 4.803614 4.193430 8.575689 5.088399 47 H 2.691220 4.482668 4.392841 9.424992 5.576344 48 H 3.436053 5.707540 5.405164 10.244232 6.528260 21 22 23 24 25 21 C 0.000000 22 C 1.385202 0.000000 23 C 2.412145 1.402284 0.000000 24 C 2.788069 2.425523 1.401287 0.000000 25 C 2.414004 2.788836 2.412622 1.386261 0.000000 26 C 8.044746 9.089374 9.050974 7.944896 6.731945 27 C 8.714686 9.626309 9.388835 8.169902 7.082079 28 C 10.098106 11.010381 10.749205 9.508578 8.444422 29 C 10.855884 11.867877 11.733349 10.547360 9.401871 30 C 10.334676 11.446236 11.474212 10.382586 9.148773 31 C 8.979502 10.114465 10.203045 9.163317 7.898414 32 H 7.840311 8.288921 8.034267 7.285547 6.779352 33 H 9.094136 10.055039 10.112288 9.207323 8.153391 34 H 5.126250 6.018776 5.867245 4.751775 3.563907 35 H 6.803466 8.074198 8.405817 7.548101 6.172509 36 H 2.933788 4.253147 5.274425 5.283962 4.287347 37 H 1.085312 2.133799 3.390487 3.873107 3.402336 38 H 2.148309 1.084749 2.157277 3.407422 3.873545 39 H 3.872864 3.407742 2.156556 1.084808 2.148842 40 H 3.395476 3.873029 3.396365 2.144234 1.084215 41 H 8.268913 9.065921 8.697259 7.426851 6.440282 42 H 11.933470 12.934601 12.771450 11.564961 10.441059 43 H 11.062222 12.226015 12.337258 11.291588 10.025115 44 H 7.106236 8.266475 8.584446 7.808357 6.571250 45 H 5.424968 6.531044 6.838999 6.122571 4.929357 46 H 6.446583 7.432219 7.309608 6.149302 4.919649 47 H 6.776743 7.930215 8.081912 7.112859 5.802115 48 H 7.834327 8.936650 8.937133 7.822683 6.540644 26 27 28 29 30 26 C 0.000000 27 C 1.395691 0.000000 28 C 2.410449 1.386919 0.000000 29 C 2.828115 2.429938 1.386661 0.000000 30 C 2.445334 2.787392 2.384042 1.391343 0.000000 31 C 1.396575 2.381182 2.725280 2.396281 1.385455 32 H 5.669020 5.666567 6.509015 7.281074 7.283753 33 H 3.138064 3.619952 4.035103 4.061810 3.626893 34 H 3.197073 3.610123 4.995839 5.879027 5.637449 35 H 2.761737 4.040460 4.998572 5.053795 4.100410 36 H 7.302780 8.319525 9.606407 10.030947 9.212379 37 H 8.342198 9.153101 10.523157 11.166890 10.521311 38 H 10.066371 10.648642 12.034828 12.862829 12.395144 39 H 8.172248 8.213214 9.498363 10.629794 10.606430 40 H 5.914893 6.149118 7.488760 8.495167 8.333888 41 H 2.146495 1.082752 2.149182 3.406056 3.870068 42 H 3.912043 3.405772 2.147627 1.084153 2.165450 43 H 3.412303 3.871349 3.382277 2.165456 1.084516 44 H 2.730649 3.976101 4.913826 4.970097 4.038973 45 H 3.461987 4.492477 5.717632 6.137608 5.430599 46 H 3.322626 3.654957 4.737717 5.442872 5.225325 47 H 4.009968 4.730021 5.643928 5.965104 5.411167 48 H 2.667532 3.193620 3.931996 4.240472 3.852925 31 32 33 34 35 31 C 0.000000 32 H 6.528679 0.000000 33 H 3.132570 4.160108 0.000000 34 H 4.437266 4.951056 4.912162 0.000000 35 H 2.828669 7.122726 4.811410 3.496200 0.000000 36 H 7.852567 8.681141 8.567914 5.249865 5.204210 37 H 9.143267 8.287988 9.272711 5.651976 6.814760 38 H 11.047590 9.036113 10.896355 7.040859 8.943338 39 H 9.463691 7.351561 9.479272 5.038954 8.087713 40 H 7.142598 6.431106 7.563227 2.782615 5.630362 41 H 3.369128 5.308876 4.157793 3.166965 4.521194 42 H 3.390768 8.070724 4.829080 6.932652 6.061348 43 H 2.135709 8.076492 4.154948 6.558883 4.571690 44 H 2.797303 5.152374 2.706234 3.635678 2.575449 45 H 4.102357 4.582150 3.800552 2.549630 3.014582 46 H 4.248489 7.395681 6.229005 2.672940 3.062330 47 H 4.431949 8.581529 6.844604 3.908630 2.518028 48 H 3.069030 7.894131 5.737863 3.765618 2.475943 36 37 38 39 40 36 H 0.000000 37 H 2.317938 0.000000 38 H 4.715860 2.459570 0.000000 39 H 6.297685 4.957859 4.302121 0.000000 40 H 4.757362 4.298321 4.957749 2.475345 0.000000 41 H 8.220127 8.818297 10.109882 7.368528 5.463020 42 H 11.093787 12.250184 13.934792 11.606264 9.514120 43 H 9.720490 11.165378 13.143566 11.567878 9.251991 44 H 6.047241 7.112759 9.073143 8.325430 6.128735 45 H 4.824781 5.518152 7.347822 6.698469 4.618945 46 H 5.814718 6.884174 8.459084 6.374300 4.036743 47 H 5.372667 6.966834 8.862042 7.529402 5.141252 48 H 6.703364 8.114461 9.927077 8.088060 5.701215 41 42 43 44 45 41 H 0.000000 42 H 4.290806 0.000000 43 H 4.954092 2.525191 0.000000 44 H 4.460094 5.969767 4.519065 0.000000 45 H 4.568301 7.196622 6.079279 1.773578 0.000000 46 H 3.496105 6.398514 6.060220 4.768122 4.400688 47 H 4.899475 6.879845 5.990741 4.923759 4.818140 48 H 3.557847 5.137930 4.549819 4.421052 4.733122 46 47 48 46 H 0.000000 47 H 1.776014 0.000000 48 H 1.773733 1.771854 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303169 0.0722068 0.0654474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2759946361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000082 0.000019 -0.000059 Rot= 1.000000 -0.000002 -0.000010 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3125 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3143 1529. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798491 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019760 -0.000025499 -0.000005360 2 9 0.000009442 -0.000001535 -0.000002710 3 9 0.000005945 -0.000000754 -0.000000168 4 8 0.000003822 -0.000015765 0.000027163 5 7 0.000033100 0.000018363 -0.000005621 6 7 -0.000005437 -0.000020469 0.000018626 7 7 -0.000001816 0.000024378 -0.000020386 8 7 0.000016728 -0.000021395 -0.000006517 9 7 0.000006788 -0.000020730 0.000022149 10 6 -0.000034685 -0.000016027 -0.000000856 11 6 0.000023219 0.000017455 -0.000008390 12 6 -0.000010240 -0.000001114 0.000012665 13 6 0.000019308 0.000008682 -0.000009474 14 6 -0.000058902 -0.000015541 -0.000007900 15 6 0.000020410 0.000001949 -0.000004435 16 6 0.000012275 0.000043763 0.000007323 17 6 0.000005024 0.000033596 0.000002549 18 6 -0.000007168 -0.000014251 -0.000014148 19 6 -0.000009602 0.000038864 -0.000041549 20 6 -0.000013215 0.000001044 0.000000158 21 6 -0.000010646 0.000005589 0.000012958 22 6 -0.000006677 -0.000002010 0.000022556 23 6 -0.000005183 -0.000012390 0.000009585 24 6 0.000023347 -0.000010944 -0.000010141 25 6 0.000022554 -0.000003495 -0.000006029 26 6 -0.000012723 0.000015027 0.000008427 27 6 -0.000001473 0.000010331 -0.000005875 28 6 0.000014523 -0.000003981 0.000003820 29 6 -0.000022844 0.000004156 0.000010946 30 6 0.000000743 0.000006331 -0.000014691 31 6 0.000004159 -0.000009964 0.000010561 32 1 -0.000005259 -0.000001519 -0.000000664 33 1 -0.000002740 -0.000003206 0.000010487 34 1 0.000010632 -0.000001309 -0.000005344 35 1 -0.000001744 -0.000023776 0.000008736 36 1 -0.000000103 0.000002993 -0.000000749 37 1 0.000003949 -0.000006939 0.000000486 38 1 -0.000005891 0.000001167 -0.000003441 39 1 -0.000002190 0.000000965 -0.000003737 40 1 -0.000000479 -0.000001521 0.000003617 41 1 0.000002721 -0.000004638 -0.000003064 42 1 0.000001435 0.000002095 -0.000003560 43 1 0.000003913 0.000000125 -0.000001166 44 1 0.000004540 -0.000009196 0.000004076 45 1 -0.000006224 0.000003651 -0.000009965 46 1 -0.000003730 -0.000004366 -0.000002531 47 1 0.000001587 0.000007370 -0.000001433 48 1 -0.000001437 0.000004438 0.000003011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058902 RMS 0.000013917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033840 RMS 0.000008673 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.41D-07 DEPred=-5.69D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 4.29D-03 DXMaxT set to 1.16D-01 ITU= 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00257 0.00298 0.00314 0.00747 0.00948 Eigenvalues --- 0.01099 0.01154 0.01308 0.01592 0.01628 Eigenvalues --- 0.01712 0.01791 0.01871 0.01979 0.02068 Eigenvalues --- 0.02070 0.02131 0.02138 0.02173 0.02174 Eigenvalues --- 0.02174 0.02178 0.02204 0.02204 0.02210 Eigenvalues --- 0.02227 0.02232 0.02242 0.02254 0.02258 Eigenvalues --- 0.02261 0.02350 0.02451 0.02507 0.02536 Eigenvalues --- 0.02962 0.03216 0.04402 0.04543 0.05029 Eigenvalues --- 0.05416 0.05585 0.05590 0.05621 0.05911 Eigenvalues --- 0.06899 0.07905 0.08199 0.09602 0.12770 Eigenvalues --- 0.15703 0.15915 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16046 0.16058 0.16438 0.17691 Eigenvalues --- 0.18640 0.19073 0.20617 0.22044 0.22161 Eigenvalues --- 0.22356 0.22944 0.23305 0.23524 0.23632 Eigenvalues --- 0.23849 0.24348 0.24638 0.24907 0.24993 Eigenvalues --- 0.25000 0.25016 0.25159 0.25491 0.25820 Eigenvalues --- 0.25961 0.27508 0.29045 0.29406 0.30081 Eigenvalues --- 0.30496 0.31926 0.33317 0.34431 0.34492 Eigenvalues --- 0.34517 0.34580 0.34742 0.34787 0.35338 Eigenvalues --- 0.35413 0.35416 0.35450 0.35491 0.35497 Eigenvalues --- 0.35654 0.35801 0.35843 0.35940 0.36020 Eigenvalues --- 0.37614 0.39061 0.41090 0.41649 0.42337 Eigenvalues --- 0.42904 0.43081 0.45117 0.45404 0.46179 Eigenvalues --- 0.46621 0.46662 0.46858 0.46911 0.47499 Eigenvalues --- 0.47742 0.48026 0.48224 0.49676 0.52036 Eigenvalues --- 0.52318 0.53600 0.54185 0.56427 0.59162 Eigenvalues --- 0.63120 0.64235 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.18268476D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03922 -0.01435 0.22288 -0.10709 -0.04279 RFO-DIIS coefs: -0.04545 -0.01507 -0.02142 -0.01593 Iteration 1 RMS(Cart)= 0.00076920 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28718 0.00001 -0.00012 0.00009 -0.00004 3.28715 R2 3.24231 -0.00001 0.00003 -0.00004 -0.00001 3.24230 R3 2.56262 -0.00001 0.00004 -0.00003 0.00001 2.56263 R4 2.53592 0.00000 -0.00001 0.00000 -0.00001 2.53591 R5 2.64820 0.00003 -0.00004 0.00003 -0.00000 2.64820 R6 1.84375 -0.00001 0.00004 -0.00006 -0.00002 1.84372 R7 2.55130 -0.00002 -0.00004 -0.00001 -0.00004 2.55126 R8 2.54641 0.00002 0.00000 0.00004 0.00004 2.54646 R9 2.72828 0.00002 -0.00008 0.00010 0.00002 2.72830 R10 2.49728 -0.00001 0.00002 -0.00002 -0.00000 2.49728 R11 2.56637 0.00002 -0.00003 0.00006 0.00002 2.56639 R12 2.49433 -0.00002 -0.00002 -0.00001 -0.00003 2.49430 R13 2.46394 0.00001 0.00001 0.00002 0.00004 2.46397 R14 2.60477 0.00000 -0.00003 0.00003 -0.00000 2.60477 R15 2.19713 0.00003 -0.00002 0.00003 0.00001 2.19714 R16 2.04394 -0.00000 0.00000 -0.00001 -0.00001 2.04393 R17 2.04313 -0.00001 0.00002 -0.00004 -0.00002 2.04311 R18 2.93754 0.00000 -0.00006 0.00008 0.00002 2.93756 R19 2.06293 -0.00001 0.00003 -0.00006 -0.00002 2.06290 R20 2.06279 -0.00001 0.00005 -0.00006 -0.00001 2.06278 R21 2.96029 0.00003 -0.00010 0.00019 0.00009 2.96038 R22 2.88169 0.00000 -0.00001 0.00005 0.00005 2.88173 R23 2.89956 -0.00001 0.00001 -0.00002 -0.00001 2.89954 R24 2.84225 -0.00001 -0.00005 0.00002 -0.00004 2.84221 R25 2.06711 -0.00001 0.00004 -0.00008 -0.00004 2.06708 R26 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R27 2.06591 -0.00001 0.00002 -0.00004 -0.00002 2.06589 R28 2.06497 -0.00000 -0.00001 0.00001 0.00000 2.06497 R29 2.59227 0.00001 0.00001 0.00001 0.00002 2.59229 R30 2.04173 -0.00000 -0.00001 0.00001 0.00000 2.04173 R31 2.77727 0.00001 -0.00001 0.00004 0.00002 2.77729 R32 2.70203 -0.00002 0.00005 -0.00010 -0.00005 2.70199 R33 2.65039 0.00002 -0.00005 0.00009 0.00004 2.65044 R34 2.64913 0.00003 -0.00007 0.00013 0.00006 2.64919 R35 2.61765 0.00000 0.00001 -0.00002 -0.00002 2.61763 R36 2.05094 -0.00001 0.00001 -0.00002 -0.00001 2.05093 R37 2.64993 0.00002 -0.00005 0.00010 0.00005 2.64998 R38 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R39 2.64805 0.00001 -0.00004 0.00006 0.00002 2.64807 R40 2.61965 -0.00000 0.00002 -0.00003 -0.00001 2.61964 R41 2.04999 -0.00000 -0.00000 0.00001 0.00001 2.05000 R42 2.04887 -0.00000 0.00000 -0.00001 -0.00001 2.04886 R43 2.63747 0.00001 -0.00002 0.00003 0.00001 2.63748 R44 2.63914 -0.00001 0.00001 -0.00001 -0.00001 2.63914 R45 2.62090 -0.00000 0.00000 0.00001 0.00001 2.62091 R46 2.04610 0.00000 -0.00001 0.00001 0.00001 2.04611 R47 2.62041 0.00001 -0.00003 0.00005 0.00002 2.62043 R48 2.62926 -0.00001 0.00003 -0.00005 -0.00002 2.62924 R49 2.04875 0.00000 -0.00001 0.00002 0.00001 2.04876 R50 2.61813 0.00001 -0.00002 0.00003 0.00000 2.61813 R51 2.04944 -0.00000 0.00000 -0.00001 -0.00000 2.04943 A1 1.56328 -0.00001 -0.00001 0.00001 -0.00001 1.56328 A2 1.86223 0.00002 0.00013 -0.00003 0.00010 1.86233 A3 1.91336 0.00002 0.00001 0.00004 0.00004 1.91341 A4 2.10564 -0.00003 0.00018 -0.00018 0.00000 2.10565 A5 2.26358 0.00001 -0.00017 0.00014 -0.00003 2.26355 A6 1.78577 -0.00002 -0.00001 -0.00005 -0.00006 1.78571 A7 1.78430 -0.00002 -0.00000 -0.00004 -0.00004 1.78425 A8 1.96212 -0.00001 0.00002 -0.00006 -0.00004 1.96208 A9 2.01249 0.00003 0.00001 0.00006 0.00007 2.01256 A10 2.12069 -0.00002 -0.00001 -0.00005 -0.00005 2.12064 A11 2.14998 -0.00001 -0.00000 -0.00001 -0.00001 2.14996 A12 1.92884 0.00000 0.00000 -0.00001 -0.00001 1.92884 A13 2.14613 -0.00001 0.00004 -0.00007 -0.00003 2.14610 A14 2.20818 0.00001 -0.00004 0.00008 0.00004 2.20822 A15 1.96923 0.00000 0.00001 0.00003 0.00004 1.96926 A16 1.90300 0.00000 -0.00015 0.00016 0.00001 1.90301 A17 1.85408 0.00000 0.00008 0.00000 0.00008 1.85416 A18 1.92632 0.00000 -0.00003 0.00002 -0.00001 1.92631 A19 1.91233 -0.00000 0.00003 -0.00009 -0.00006 1.91227 A20 1.89639 -0.00000 0.00008 -0.00013 -0.00006 1.89633 A21 1.92037 0.00000 -0.00003 0.00001 -0.00003 1.92034 A22 1.92569 -0.00001 0.00009 -0.00013 -0.00003 1.92565 A23 1.86938 0.00001 0.00003 0.00006 0.00009 1.86947 A24 1.90869 0.00001 -0.00004 0.00004 -0.00000 1.90869 A25 1.91388 -0.00001 0.00002 -0.00005 -0.00003 1.91385 A26 1.92558 0.00000 -0.00007 0.00008 0.00001 1.92559 A27 1.94525 -0.00001 0.00007 -0.00012 -0.00005 1.94520 A28 1.92944 -0.00002 0.00002 -0.00021 -0.00019 1.92925 A29 1.88399 0.00002 -0.00012 0.00026 0.00014 1.88413 A30 1.91112 0.00003 -0.00015 0.00025 0.00010 1.91121 A31 1.90334 -0.00001 0.00006 -0.00006 0.00000 1.90334 A32 1.88952 -0.00001 0.00012 -0.00011 0.00001 1.88953 A33 1.92195 0.00001 -0.00004 0.00010 0.00005 1.92200 A34 1.92849 -0.00001 0.00005 -0.00010 -0.00005 1.92844 A35 1.93056 -0.00001 0.00003 -0.00005 -0.00002 1.93054 A36 1.89736 -0.00000 -0.00003 0.00003 -0.00000 1.89735 A37 1.89441 0.00000 -0.00004 0.00006 0.00002 1.89442 A38 1.89021 0.00000 0.00004 -0.00004 -0.00000 1.89021 A39 1.98135 0.00001 0.00003 0.00001 0.00004 1.98139 A40 2.13889 -0.00001 0.00020 -0.00008 0.00012 2.13901 A41 2.16266 -0.00000 -0.00023 0.00007 -0.00015 2.16251 A42 1.92832 0.00001 0.00002 -0.00002 0.00000 1.92832 A43 2.10766 -0.00001 -0.00005 0.00001 -0.00004 2.10762 A44 2.24689 -0.00000 0.00003 -0.00000 0.00003 2.24692 A45 1.98962 0.00000 -0.00005 0.00007 0.00002 1.98964 A46 2.08832 0.00000 0.00000 -0.00001 -0.00001 2.08831 A47 2.20512 -0.00000 0.00005 -0.00005 0.00000 2.20512 A48 2.11639 -0.00000 0.00002 -0.00001 0.00001 2.11640 A49 2.09313 -0.00000 0.00002 -0.00003 -0.00001 2.09312 A50 2.07366 0.00000 -0.00004 0.00005 0.00001 2.07366 A51 2.10929 -0.00000 0.00003 -0.00003 -0.00000 2.10928 A52 2.09726 0.00000 -0.00003 0.00007 0.00004 2.09730 A53 2.07645 -0.00000 0.00000 -0.00004 -0.00003 2.07642 A54 2.09167 -0.00001 0.00004 -0.00006 -0.00002 2.09165 A55 2.10101 -0.00000 0.00003 -0.00005 -0.00002 2.10099 A56 2.09047 0.00001 -0.00007 0.00011 0.00004 2.09051 A57 2.09466 -0.00000 0.00004 -0.00005 -0.00002 2.09465 A58 2.09760 -0.00001 0.00006 -0.00008 -0.00003 2.09757 A59 2.09092 0.00002 -0.00009 0.00013 0.00004 2.09096 A60 2.09228 -0.00001 0.00007 -0.00010 -0.00003 2.09224 A61 2.09068 0.00001 -0.00007 0.00011 0.00004 2.09072 A62 2.10023 0.00000 0.00001 -0.00001 -0.00001 2.10022 A63 2.10850 0.00000 -0.00000 0.00001 0.00001 2.10851 A64 2.08123 -0.00000 -0.00002 0.00002 0.00000 2.08123 A65 2.09343 -0.00000 0.00002 -0.00003 -0.00001 2.09342 A66 2.09873 0.00001 -0.00002 0.00005 0.00003 2.09876 A67 2.14177 -0.00001 -0.00000 -0.00000 -0.00001 2.14177 A68 2.04256 -0.00000 0.00002 -0.00004 -0.00002 2.04254 A69 2.09531 0.00000 -0.00002 0.00003 0.00001 2.09532 A70 2.08523 0.00000 -0.00002 0.00001 -0.00001 2.08522 A71 2.10264 -0.00001 0.00004 -0.00004 -0.00001 2.10264 A72 2.07177 -0.00000 0.00000 0.00001 0.00001 2.07178 A73 2.07598 0.00001 -0.00002 0.00003 0.00002 2.07600 A74 2.13543 -0.00001 0.00002 -0.00004 -0.00002 2.13541 A75 2.06345 0.00000 -0.00001 0.00003 0.00002 2.06346 A76 2.09852 -0.00000 0.00000 -0.00002 -0.00002 2.09851 A77 2.12122 -0.00000 0.00001 -0.00001 -0.00000 2.12121 A78 2.08222 -0.00000 0.00001 -0.00003 -0.00002 2.08220 A79 2.12071 -0.00000 0.00001 -0.00001 0.00000 2.12072 A80 2.08025 0.00000 -0.00002 0.00004 0.00002 2.08027 A81 2.08424 -0.00001 0.00000 -0.00002 -0.00001 2.08423 A82 2.05153 -0.00000 0.00002 -0.00003 -0.00001 2.05152 A83 2.14741 0.00001 -0.00002 0.00005 0.00003 2.14744 A84 3.14036 -0.00002 0.00036 -0.00069 -0.00033 3.14003 A85 3.14343 0.00002 0.00019 0.00075 0.00094 3.14437 D1 -0.00024 0.00002 0.00015 0.00035 0.00051 0.00027 D2 3.11689 0.00001 0.00015 0.00038 0.00053 3.11741 D3 0.00745 -0.00002 -0.00018 -0.00036 -0.00055 0.00690 D4 -3.10924 -0.00001 -0.00009 -0.00013 -0.00022 -3.10946 D5 1.23049 0.00000 0.00094 -0.00029 0.00065 1.23114 D6 -0.87710 0.00000 0.00096 -0.00026 0.00070 -0.87640 D7 -2.97345 -0.00001 0.00097 -0.00031 0.00065 -2.97279 D8 0.00300 -0.00000 -0.00007 0.00003 -0.00004 0.00296 D9 3.11100 0.00000 0.00031 0.00000 0.00031 3.11131 D10 -0.00455 -0.00000 0.00008 -0.00004 0.00004 -0.00451 D11 -3.13820 0.00000 -0.00017 0.00021 0.00004 -3.13817 D12 -3.10858 -0.00000 -0.00036 0.00000 -0.00035 -3.10893 D13 0.04095 0.00000 -0.00060 0.00024 -0.00036 0.04059 D14 -1.58531 0.00000 0.00027 0.00023 0.00051 -1.58481 D15 2.55101 0.00000 0.00042 0.00007 0.00048 2.55150 D16 0.51027 0.00000 0.00036 0.00014 0.00050 0.51077 D17 1.51516 0.00000 0.00074 0.00020 0.00094 1.51609 D18 -0.63170 0.00000 0.00089 0.00003 0.00092 -0.63079 D19 -2.67245 0.00000 0.00083 0.00010 0.00094 -2.67152 D20 -0.00061 0.00000 0.00005 -0.00002 0.00003 -0.00058 D21 3.13340 0.00000 0.00003 0.00002 0.00005 3.13344 D22 -0.00199 -0.00000 -0.00000 -0.00001 -0.00001 -0.00200 D23 -3.13586 -0.00000 0.00002 -0.00004 -0.00002 -3.13588 D24 0.00383 0.00000 -0.00005 0.00003 -0.00002 0.00381 D25 3.13713 -0.00000 0.00021 -0.00023 -0.00001 3.13712 D26 -0.00711 -0.00001 -0.00008 -0.00024 -0.00031 -0.00742 D27 -3.12385 -0.00001 -0.00008 -0.00026 -0.00034 -3.12419 D28 0.01319 -0.00000 -0.00007 -0.00005 -0.00012 0.01306 D29 3.13883 0.00000 -0.00000 0.00009 0.00009 3.13892 D30 0.89563 0.00000 0.00021 -0.00012 0.00008 0.89571 D31 3.01341 -0.00000 0.00027 -0.00025 0.00002 3.01343 D32 -1.15621 -0.00000 0.00018 -0.00017 0.00001 -1.15620 D33 3.02945 0.00001 -0.00001 0.00012 0.00012 3.02956 D34 -1.13596 0.00000 0.00006 -0.00000 0.00005 -1.13591 D35 0.97761 0.00000 -0.00003 0.00008 0.00004 0.97766 D36 -1.16614 0.00000 0.00009 -0.00009 -0.00000 -1.16614 D37 0.95164 -0.00000 0.00015 -0.00022 -0.00006 0.95158 D38 3.06521 -0.00000 0.00006 -0.00013 -0.00007 3.06514 D39 -1.04533 -0.00001 0.00022 -0.00004 0.00018 -1.04515 D40 1.08445 0.00000 0.00009 0.00004 0.00014 1.08459 D41 -3.13507 -0.00001 0.00018 -0.00006 0.00012 -3.13494 D42 3.12330 -0.00001 0.00023 0.00001 0.00024 3.12354 D43 -1.03011 0.00000 0.00010 0.00009 0.00020 -1.02991 D44 1.03356 -0.00000 0.00019 -0.00001 0.00018 1.03374 D45 1.01684 0.00000 0.00027 0.00000 0.00027 1.01712 D46 -3.13656 0.00001 0.00014 0.00009 0.00023 -3.13633 D47 -1.07289 0.00000 0.00023 -0.00001 0.00021 -1.07268 D48 -0.01900 0.00000 0.00004 0.00013 0.00018 -0.01882 D49 3.13954 0.00000 0.00018 -0.00008 0.00010 3.13964 D50 2.06443 0.00000 0.00003 0.00015 0.00018 2.06461 D51 -1.06021 0.00000 0.00016 -0.00007 0.00010 -1.06011 D52 -2.11541 0.00000 -0.00005 0.00021 0.00016 -2.11525 D53 1.04313 0.00000 0.00008 -0.00000 0.00008 1.04321 D54 1.00271 -0.00001 -0.00030 0.00043 0.00013 1.00284 D55 3.09901 -0.00001 -0.00033 0.00046 0.00013 3.09914 D56 -1.09124 -0.00001 -0.00023 0.00032 0.00009 -1.09115 D57 -1.13762 0.00001 -0.00027 0.00061 0.00034 -1.13728 D58 0.95867 0.00001 -0.00030 0.00064 0.00034 0.95901 D59 3.05161 0.00000 -0.00021 0.00050 0.00030 3.05191 D60 3.08095 0.00000 -0.00036 0.00063 0.00027 3.08123 D61 -1.10593 0.00001 -0.00039 0.00067 0.00028 -1.10566 D62 0.98701 0.00000 -0.00030 0.00053 0.00023 0.98724 D63 2.35820 0.00000 -0.00098 -0.00004 -0.00101 2.35719 D64 -0.81043 -0.00000 -0.00097 -0.00001 -0.00099 -0.81141 D65 -1.77526 -0.00000 -0.00097 -0.00017 -0.00114 -1.77641 D66 1.33929 -0.00001 -0.00097 -0.00015 -0.00112 1.33817 D67 0.29792 -0.00000 -0.00092 -0.00017 -0.00108 0.29684 D68 -2.87071 -0.00001 -0.00091 -0.00014 -0.00106 -2.87177 D69 -0.01309 0.00002 0.00019 0.00032 0.00050 -0.01259 D70 -3.13747 0.00001 0.00011 0.00016 0.00027 -3.13720 D71 3.10107 0.00000 0.00008 0.00006 0.00014 3.10120 D72 -0.02332 -0.00000 0.00000 -0.00010 -0.00009 -0.02341 D73 2.86351 0.00000 0.00045 0.00016 0.00060 2.86411 D74 -0.28087 0.00000 0.00044 0.00020 0.00063 -0.28023 D75 -0.29618 0.00001 0.00053 0.00032 0.00084 -0.29534 D76 2.84263 0.00001 0.00052 0.00036 0.00088 2.84351 D77 3.12696 0.00000 0.00000 0.00004 0.00004 3.12700 D78 -0.03543 0.00000 -0.00003 0.00014 0.00011 -0.03532 D79 -0.01188 0.00000 0.00001 0.00000 0.00001 -0.01187 D80 3.10891 0.00000 -0.00002 0.00010 0.00008 3.10899 D81 -3.13009 -0.00000 0.00001 -0.00005 -0.00005 -3.13014 D82 0.00411 -0.00000 0.00003 -0.00009 -0.00006 0.00405 D83 0.00879 -0.00000 -0.00000 -0.00001 -0.00002 0.00877 D84 -3.14020 -0.00000 0.00002 -0.00005 -0.00003 -3.14023 D85 0.00639 0.00000 -0.00002 0.00003 0.00001 0.00641 D86 3.13799 0.00000 -0.00002 0.00005 0.00002 3.13802 D87 -3.11464 -0.00000 0.00002 -0.00007 -0.00005 -3.11470 D88 0.01695 -0.00000 0.00001 -0.00005 -0.00004 0.01691 D89 3.14081 -0.00000 0.00001 -0.00005 -0.00004 3.14077 D90 0.00233 -0.00000 0.00001 -0.00005 -0.00004 0.00229 D91 0.00915 -0.00000 0.00001 -0.00006 -0.00005 0.00910 D92 -3.12933 -0.00000 0.00002 -0.00006 -0.00005 -3.12937 D93 3.13934 0.00000 0.00000 0.00004 0.00004 3.13938 D94 0.00062 0.00000 -0.00003 0.00006 0.00003 0.00065 D95 -0.00537 0.00000 -0.00000 0.00003 0.00003 -0.00534 D96 3.13909 0.00000 -0.00003 0.00006 0.00002 3.13912 D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13441 -0.00000 -0.00003 0.00004 0.00001 -3.13440 D99 3.13844 0.00000 0.00003 -0.00003 0.00000 3.13844 D100 0.00429 0.00000 0.00000 0.00001 0.00002 0.00431 D101 -3.12634 -0.00000 0.00003 -0.00008 -0.00006 -3.12640 D102 0.01099 0.00000 -0.00004 0.00005 0.00001 0.01100 D103 -0.00076 -0.00000 -0.00010 0.00011 0.00002 -0.00074 D104 3.13658 0.00000 -0.00017 0.00025 0.00008 3.13666 D105 -0.01324 0.00000 -0.00012 0.00024 0.00012 -0.01312 D106 3.12590 0.00000 0.00000 0.00004 0.00005 3.12594 D107 -3.13840 0.00000 0.00001 0.00003 0.00004 -3.13836 D108 0.00074 0.00000 0.00013 -0.00016 -0.00003 0.00071 D109 -3.14110 0.00000 0.00002 -0.00001 0.00001 -3.14109 D110 0.00032 -0.00000 0.00001 -0.00003 -0.00001 0.00030 D111 0.00479 -0.00000 0.00010 -0.00015 -0.00005 0.00474 D112 -3.13698 -0.00000 0.00009 -0.00016 -0.00008 -3.13705 D113 -3.14157 0.00000 0.00003 -0.00004 -0.00001 -3.14158 D114 -0.00095 -0.00000 0.00000 -0.00002 -0.00002 -0.00097 D115 0.00020 0.00000 0.00004 -0.00002 0.00001 0.00022 D116 3.14082 0.00000 0.00001 -0.00001 0.00000 3.14082 D117 -0.00024 -0.00000 -0.00000 -0.00002 -0.00002 -0.00026 D118 -3.14081 -0.00000 -0.00000 -0.00002 -0.00003 -3.14084 D119 -3.14085 -0.00000 0.00002 -0.00003 -0.00001 -3.14086 D120 0.00177 -0.00000 0.00003 -0.00004 -0.00001 0.00175 D121 3.13894 -0.00000 0.00004 -0.00008 -0.00004 3.13890 D122 -0.00024 0.00000 -0.00008 0.00012 0.00003 -0.00021 D123 -0.00365 -0.00000 0.00003 -0.00007 -0.00004 -0.00368 D124 3.14036 0.00000 -0.00009 0.00012 0.00003 3.14039 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005650 0.000006 NO RMS Displacement 0.000769 0.000004 NO Predicted change in Energy=-1.030253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961730 7.975432 6.687671 2 9 0 -2.022965 10.801532 2.789358 3 9 0 2.366705 9.388606 -0.064308 4 8 0 1.086658 8.437164 4.451859 5 7 0 1.114283 11.198070 5.102151 6 7 0 2.090988 10.926433 5.993748 7 7 0 2.730069 12.591115 4.598854 8 7 0 -0.482899 7.381422 6.490013 9 7 0 3.757989 4.203779 11.986182 10 6 0 3.033589 11.786479 5.649950 11 6 0 1.514414 12.187819 4.279885 12 6 0 -0.113938 10.439187 5.102099 13 6 0 -0.055787 9.197652 4.168478 14 6 0 -1.347772 8.335040 4.370455 15 6 0 -1.352039 7.106974 3.450599 16 6 0 -1.466836 7.890375 5.802310 17 6 0 -2.180336 7.281337 8.048352 18 6 0 -0.859584 7.036305 7.770225 19 6 0 2.978348 4.689001 11.273063 20 6 0 0.127485 6.443757 8.683755 21 6 0 -0.104429 6.382689 10.065649 22 6 0 0.824171 5.806848 10.917040 23 6 0 2.016821 5.283308 10.397462 24 6 0 2.263928 5.348090 9.019645 25 6 0 1.326151 5.923296 8.176191 26 6 0 0.056287 9.652062 2.717127 27 6 0 1.174304 9.306478 1.956487 28 6 0 1.280469 9.737136 0.642400 29 6 0 0.305175 10.513401 0.034886 30 6 0 -0.814731 10.866097 0.781362 31 6 0 -0.918235 10.434478 2.093795 32 1 0 3.973084 11.838472 6.183339 33 1 0 0.895065 12.578121 3.484275 34 1 0 0.938269 8.021784 5.322115 35 1 0 -2.212211 8.961906 4.133196 36 1 0 -2.730336 7.073121 8.954713 37 1 0 -1.011160 6.806085 10.485723 38 1 0 0.638392 5.766714 11.985008 39 1 0 3.187654 4.945087 8.618232 40 1 0 1.513243 5.967984 7.109180 41 1 0 1.956423 8.704647 2.401962 42 1 0 0.423685 10.831775 -0.994672 43 1 0 -1.609843 11.470846 0.359173 44 1 0 -0.937354 11.094541 4.811970 45 1 0 -0.272286 10.114784 6.132256 46 1 0 -0.462359 6.499501 3.630691 47 1 0 -2.238351 6.494027 3.634663 48 1 0 -1.357825 7.412254 2.401387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905605 0.000000 3 F 8.716564 5.423004 0.000000 4 O 4.647741 4.245457 4.789522 0.000000 5 N 5.432601 3.917726 5.615604 2.836591 0.000000 6 N 5.892359 5.216160 6.256275 3.095572 1.350069 7 N 7.619991 5.391495 5.668613 4.469644 2.191950 8 N 2.556662 5.269137 7.423486 2.780678 4.363938 9 N 9.351696 12.709498 13.192135 9.045639 10.163621 10 C 7.179470 5.892524 6.232758 4.055105 2.080875 11 C 6.601325 4.081239 5.237748 3.778884 1.347526 12 C 4.085835 3.020671 5.826583 2.423292 1.443755 13 C 4.035425 2.888632 4.880718 1.401367 2.498496 14 C 2.846694 3.006549 5.880005 2.437931 3.846302 15 C 3.718058 3.812760 5.602631 2.952824 5.054447 16 C 1.739484 4.226346 7.166446 2.939903 4.253616 17 C 1.715750 6.330368 9.535797 4.994392 5.905541 18 C 2.544190 6.351333 8.793303 4.094120 5.323069 19 C 8.192129 11.590919 12.288058 8.009747 9.160943 20 C 3.984173 7.639277 9.498149 4.775210 6.033668 21 C 4.702312 8.726475 10.851639 6.095425 7.022071 22 C 6.076460 9.955514 11.653257 6.984699 7.934884 23 C 6.767278 10.230049 11.243866 6.794277 7.989951 24 C 6.296708 9.323838 9.942562 5.638529 7.133773 25 C 4.981253 8.001983 8.999831 4.499726 6.108834 26 C 5.261627 2.376928 3.625441 2.355193 3.032793 27 C 6.423594 3.626485 2.347802 2.643912 3.671093 28 C 7.592440 4.081060 1.341945 4.029822 4.695883 29 C 7.834124 3.618062 2.350512 4.942785 5.176929 30 C 6.917371 2.344365 3.608278 4.794532 4.743470 31 C 5.597005 1.356084 4.067196 3.683656 3.710041 32 H 7.954186 6.967564 6.900390 4.785225 3.122791 33 H 6.805980 3.486270 4.993112 4.256813 2.137784 34 H 4.132418 4.786519 5.737786 0.975657 3.188756 35 H 2.839058 2.286031 6.226362 3.355508 4.123695 36 H 2.450957 7.239684 10.615274 6.058527 6.829242 37 H 4.426883 8.730486 11.374645 6.593086 7.265666 38 H 6.775034 10.816292 12.700046 8.005035 8.780651 39 H 7.122147 9.768535 9.788019 5.828160 7.467362 40 H 4.922693 7.384363 7.992996 3.652421 5.616150 41 H 6.564091 4.514702 2.592029 2.242792 3.770594 42 H 8.867813 4.506207 2.592998 5.986517 6.146734 43 H 7.354957 2.554301 4.508658 5.764063 5.476414 44 H 4.164755 2.314166 6.132300 3.359756 2.074642 45 H 3.481152 3.835553 6.774143 2.735850 2.038922 46 H 4.215489 4.653043 5.477550 2.613103 5.169869 47 H 3.469682 4.394944 6.577805 3.936912 5.960008 48 H 4.611063 3.475649 4.884439 3.351174 5.266673 6 7 8 9 10 6 N 0.000000 7 N 2.263918 0.000000 8 N 4.408886 6.406290 0.000000 9 N 9.158724 11.223932 7.634816 0.000000 10 C 1.321504 1.358075 5.698764 9.908074 0.000000 11 C 2.204736 1.319927 5.654677 11.321022 2.084717 12 C 2.427786 3.601725 3.378220 10.062939 3.467313 13 C 3.305894 4.411554 2.978362 10.029963 4.294301 14 C 4.601681 5.898740 2.479904 10.056611 5.722400 15 C 5.736750 6.932380 3.173131 10.363257 6.780017 16 C 4.681069 6.415550 1.303879 8.895508 5.954550 17 C 5.979325 8.012794 2.306455 7.761545 7.296139 18 C 5.195656 7.334788 1.378384 6.864363 6.497423 19 C 8.219740 10.346503 6.488985 1.162678 9.055200 20 C 5.584430 7.826230 2.462577 5.394820 6.796623 21 C 6.484276 8.744415 3.731740 4.832636 7.651568 22 C 7.214830 9.464576 4.877118 3.510012 8.269205 23 C 7.158425 9.356101 5.091055 2.592505 8.115659 24 C 6.348533 8.498359 4.251886 3.513119 7.307535 25 C 5.511752 7.695982 2.870886 4.835970 6.608642 26 C 4.062053 4.396367 4.436349 11.371093 4.692708 27 C 4.445677 4.493478 5.196635 11.545897 4.821722 28 C 5.541507 5.089210 6.546253 12.862252 5.687599 29 C 6.234401 5.570171 7.217964 13.948717 6.371335 30 C 5.967898 5.487671 6.696399 13.814638 6.273740 31 C 4.950462 4.923060 5.370047 12.591585 5.485531 32 H 2.100011 2.149919 6.309923 9.592070 1.081600 33 H 3.233537 2.147020 6.159459 12.272260 3.144857 34 H 3.196379 4.961093 1.947759 8.181551 4.320969 35 H 5.083162 6.149319 3.323106 10.952280 6.147939 36 H 6.845472 8.901561 3.349742 7.715005 8.146167 37 H 6.839476 9.061931 4.071336 5.636325 8.034240 38 H 8.039149 10.271457 5.836055 3.489220 9.061318 39 H 6.623224 8.650233 4.892648 3.495412 7.459161 40 H 5.115094 7.186673 2.523045 5.651234 6.188350 41 H 4.225562 4.530949 4.940990 10.740611 4.605149 42 H 7.185185 6.300969 8.291401 14.951605 7.202365 43 H 6.763208 6.169662 7.455240 14.724511 7.046517 44 H 3.255106 3.966755 4.099953 10.999917 4.116962 45 H 2.502603 4.183022 2.764709 9.244001 3.735772 46 H 5.630395 6.945265 2.992311 9.638252 6.652157 47 H 6.629833 7.923973 3.467291 10.533243 7.737233 48 H 6.094983 6.954159 4.181304 11.328467 6.997965 11 12 13 14 15 11 C 0.000000 12 C 2.526911 0.000000 13 C 3.379207 1.554490 0.000000 14 C 4.800439 2.546584 1.566563 0.000000 15 C 5.892304 3.919693 2.562529 1.534372 0.000000 16 C 5.447353 2.969356 2.523776 1.504033 2.481419 17 C 7.205976 4.787737 4.820726 3.915403 4.675020 18 C 6.660063 4.387994 4.276692 3.671986 4.348180 19 C 10.357601 8.983745 8.944777 8.924960 9.262277 20 C 7.369660 5.371220 5.291999 4.935372 5.478573 21 C 8.354355 6.410312 6.534754 6.147587 6.770525 22 C 9.232824 7.493474 7.603615 7.346215 7.885046 23 C 9.238475 7.691820 7.643169 7.547077 7.933087 24 C 8.355177 6.849867 6.613171 6.601608 6.869000 25 C 7.379762 5.649528 5.356578 5.239275 5.559228 26 C 3.316385 2.517267 1.524948 2.537601 2.999805 27 C 3.716985 3.582942 2.533352 3.623783 3.667779 28 C 4.392252 4.725057 3.809179 4.771993 4.661956 29 C 4.720800 5.085057 4.352938 5.125880 5.100705 30 C 4.405851 4.397969 3.851267 4.424021 4.641608 31 C 3.710926 3.113970 2.564734 3.126551 3.619584 32 H 3.128935 4.453181 5.221628 6.623602 7.629670 33 H 1.081168 2.865394 3.577684 4.880510 5.914733 34 H 4.332902 2.645635 1.923978 2.495951 3.095958 35 H 4.931101 2.742969 2.169558 1.093849 2.155599 36 H 8.126011 5.746179 5.880042 4.951702 5.674162 37 H 8.593835 6.556512 6.822017 6.312489 7.049801 38 H 10.068114 8.352990 8.564541 8.277836 8.865339 39 H 8.606867 7.310871 6.957337 7.078523 7.210201 40 H 6.833100 5.164083 4.641157 4.613999 4.784596 41 H 3.981766 3.819132 2.722614 3.863843 3.820749 42 H 5.554233 6.133008 5.436761 6.177081 6.065293 43 H 5.064289 5.079115 4.700352 5.098269 5.354135 44 H 2.736702 1.091640 2.188476 2.824575 4.233908 45 H 3.304701 1.091574 2.178170 2.725454 4.171818 46 H 6.056901 4.219901 2.781103 2.168043 1.092240 47 H 6.849732 4.714954 3.515414 2.173442 1.093221 48 H 5.880861 4.243044 2.829409 2.174594 1.092738 16 17 18 19 20 16 C 0.000000 17 C 2.434073 0.000000 18 C 2.229547 1.371780 0.000000 19 C 7.741937 6.612941 5.701704 0.000000 20 C 3.596844 2.536004 1.469679 4.232151 0.000000 21 C 4.722852 3.030915 2.503287 3.718862 1.402550 22 C 5.979152 4.408010 3.774790 2.452919 2.424580 23 C 6.328355 5.208317 4.271894 1.429829 2.802325 24 C 5.543740 4.942908 3.763967 2.454116 2.424396 25 C 4.159986 3.762455 2.486169 3.720733 1.401892 26 C 3.865462 6.248582 5.763228 10.313799 6.774875 27 C 4.875585 7.243316 6.564293 10.553400 7.385603 28 C 6.130488 8.535587 7.917083 11.890225 8.765791 29 C 6.579018 8.991087 8.560510 12.937005 9.560152 30 C 5.872826 8.217331 7.969537 12.752244 9.104541 31 C 4.530619 6.855067 6.616107 11.508815 7.774764 32 H 6.732413 7.881011 6.995262 8.832312 7.081219 33 H 5.738191 7.638378 7.222180 11.280226 8.078007 34 H 2.456091 4.207889 3.193225 7.119209 3.801073 35 H 2.118892 4.260725 4.331918 9.807003 5.702879 36 H 3.493133 1.080437 2.214516 6.606652 2.938820 37 H 4.828838 2.744743 2.729451 4.584553 2.162148 38 H 6.867872 5.073122 4.649751 2.672775 3.408472 39 H 6.186147 5.882019 4.633837 2.675354 3.408069 40 H 3.779467 4.031063 2.684883 4.595677 2.150806 41 H 4.893273 7.142851 6.287409 9.791128 6.922251 42 H 7.643617 10.057973 9.637209 13.955547 10.630822 43 H 6.516746 8.775017 8.669010 13.643970 9.878694 44 H 3.395262 5.153610 5.022609 9.905018 6.144460 45 H 2.546332 3.916695 3.536226 8.150683 4.488474 46 H 2.767568 4.804003 4.193052 8.574510 5.087678 47 H 2.691416 4.483735 4.392942 9.424289 5.576113 48 H 3.436097 5.708054 5.404998 10.243297 6.527808 21 22 23 24 25 21 C 0.000000 22 C 1.385192 0.000000 23 C 2.412144 1.402308 0.000000 24 C 2.788123 2.425585 1.401298 0.000000 25 C 2.414053 2.788870 2.412603 1.386255 0.000000 26 C 8.044588 9.089218 9.050814 7.944783 6.731837 27 C 8.714483 9.626085 9.388599 8.169720 7.081927 28 C 10.097915 11.010158 10.748954 9.508373 8.444256 29 C 10.855725 11.867698 11.733140 10.547182 9.401718 30 C 10.334576 11.446133 11.474083 10.382477 9.148669 31 C 8.979406 10.114375 10.202940 9.163236 7.898327 32 H 7.839899 8.288792 8.034673 7.286351 6.779898 33 H 9.093781 10.054907 10.112606 9.208011 8.153932 34 H 5.125911 6.018483 5.866998 4.751604 3.563685 35 H 6.803610 8.074313 8.405820 7.548037 6.172435 36 H 2.933644 4.253081 5.274510 5.284186 4.287573 37 H 1.085306 2.133764 3.390474 3.873156 3.402393 38 H 2.148288 1.084749 2.157325 3.407490 3.873579 39 H 3.872922 3.407814 2.156595 1.084811 2.148834 40 H 3.395519 3.873058 3.396346 2.144218 1.084210 41 H 8.268658 9.065638 8.696967 7.426626 6.440099 42 H 11.933314 12.934417 12.771229 11.564767 10.440897 43 H 11.062156 12.225950 12.337162 11.291502 10.025026 44 H 7.106086 8.266471 8.584597 7.808613 6.571393 45 H 5.424785 6.531056 6.839236 6.122971 4.929629 46 H 6.445963 7.431406 7.308532 6.148106 4.918572 47 H 6.776696 7.929960 8.081323 7.112083 5.801456 48 H 7.834023 8.936150 8.936322 7.821714 6.539807 26 27 28 29 30 26 C 0.000000 27 C 1.395695 0.000000 28 C 2.410468 1.386925 0.000000 29 C 2.828121 2.429938 1.386672 0.000000 30 C 2.445350 2.787398 2.384057 1.391334 0.000000 31 C 1.396571 2.381167 2.725277 2.396261 1.385456 32 H 5.668890 5.666607 6.509054 7.280991 7.283545 33 H 3.139090 3.621568 4.036829 4.063166 3.627694 34 H 3.197133 3.610208 4.995925 5.879094 5.637513 35 H 2.761819 4.040455 4.998545 5.053762 4.100449 36 H 7.302306 8.319211 9.606148 10.030611 9.211942 37 H 8.342068 9.152928 10.523005 11.166777 10.521259 38 H 10.066200 10.648397 12.034586 12.862638 12.395037 39 H 8.172155 8.213048 9.498157 10.629611 10.606317 40 H 5.914835 6.149038 7.488654 8.495050 8.333802 41 H 2.146496 1.082755 2.149187 3.406062 3.870077 42 H 3.912053 3.405774 2.147631 1.084157 2.165445 43 H 3.412318 3.871354 3.382289 2.165447 1.084514 44 H 2.730647 3.976185 4.913919 4.970124 4.038938 45 H 3.461961 4.492552 5.717708 6.137611 5.430541 46 H 3.322986 3.655236 4.738103 5.443374 5.225897 47 H 4.010039 4.729944 5.643889 5.965172 5.411378 48 H 2.667609 3.193384 3.931883 4.240637 3.853370 31 32 33 34 35 31 C 0.000000 32 H 6.528443 0.000000 33 H 3.133161 4.160075 0.000000 34 H 4.437313 4.951658 4.913221 0.000000 35 H 2.828780 7.122891 4.811785 3.496123 0.000000 36 H 7.852046 8.678993 8.565878 5.249228 5.204132 37 H 9.143212 8.287226 9.272021 5.651641 6.815034 38 H 11.047497 9.035806 10.896036 7.040554 8.943496 39 H 9.463615 7.352848 9.480332 5.038867 8.087578 40 H 7.142531 6.432000 7.564126 2.782497 5.630191 41 H 3.369116 5.309105 4.159529 3.167055 4.521157 42 H 3.390756 8.070657 4.830413 6.932723 6.061303 43 H 2.135719 8.076208 4.155345 6.558941 4.571748 44 H 2.797234 5.152329 2.705836 3.635938 2.575679 45 H 4.102270 4.582235 3.800335 2.549984 3.014742 46 H 4.248990 7.395524 6.230061 2.672081 3.062341 47 H 4.432170 8.581420 6.845226 3.907998 2.517865 48 H 3.069477 7.893868 5.738845 3.764867 2.475996 36 37 38 39 40 36 H 0.000000 37 H 2.317513 0.000000 38 H 4.715688 2.459506 0.000000 39 H 6.297964 4.957911 4.302207 0.000000 40 H 4.757655 4.298379 4.957778 2.475320 0.000000 41 H 8.219863 8.818066 10.109571 7.368327 5.462933 42 H 11.093493 12.250079 13.934598 11.606056 9.513991 43 H 9.720021 11.165368 13.143505 11.567782 9.251906 44 H 6.045571 7.112508 9.073102 8.325810 6.128963 45 H 4.822861 5.517798 7.347772 6.699032 4.619355 46 H 5.815322 6.883795 8.458323 6.372940 4.035517 47 H 5.374042 6.967094 8.861878 7.528393 5.140375 48 H 6.704094 8.114438 9.926654 8.086869 5.700199 41 42 43 44 45 41 H 0.000000 42 H 4.290813 0.000000 43 H 4.954099 2.525182 0.000000 44 H 4.460233 5.969804 4.518987 0.000000 45 H 4.568449 7.196635 6.079182 1.773526 0.000000 46 H 3.496134 6.399036 6.060844 4.768168 4.400480 47 H 4.899237 6.879915 5.991042 4.923755 4.818014 48 H 3.557319 5.138104 4.550420 4.421191 4.733016 46 47 48 46 H 0.000000 47 H 1.776005 0.000000 48 H 1.773744 1.771845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303197 0.0722028 0.0654533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2874352803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000857 0.000291 -0.000231 Rot= 1.000000 -0.000008 -0.000007 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1301 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1413 182. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798496 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004013 0.000015717 0.000006787 2 9 0.000006294 -0.000005690 -0.000004469 3 9 0.000008888 -0.000000880 -0.000003213 4 8 0.000006618 -0.000007356 -0.000016154 5 7 -0.000010368 0.000021180 -0.000019583 6 7 0.000005102 0.000001633 0.000004585 7 7 0.000005056 0.000008712 -0.000005627 8 7 -0.000008406 -0.000003217 0.000008835 9 7 0.000020079 0.000013105 0.000007205 10 6 -0.000003579 -0.000011590 0.000011815 11 6 0.000004452 -0.000006136 0.000002034 12 6 -0.000007321 -0.000015061 0.000006410 13 6 0.000012436 0.000024757 -0.000010098 14 6 -0.000036316 -0.000022288 -0.000009570 15 6 0.000016697 0.000004396 -0.000001993 16 6 0.000015608 -0.000004482 -0.000007454 17 6 -0.000002744 -0.000008888 -0.000013943 18 6 0.000004366 0.000004282 0.000007552 19 6 -0.000034352 -0.000028237 -0.000007484 20 6 -0.000001222 0.000001630 0.000002507 21 6 -0.000005414 -0.000000233 -0.000009122 22 6 0.000011794 -0.000004954 0.000010855 23 6 0.000005368 0.000016737 -0.000001710 24 6 0.000011230 -0.000004041 0.000003666 25 6 -0.000004152 0.000002118 -0.000000072 26 6 -0.000006863 0.000001350 0.000012623 27 6 0.000000213 0.000005751 -0.000004904 28 6 0.000000066 -0.000000506 0.000013074 29 6 -0.000009004 0.000000615 0.000002473 30 6 0.000002217 0.000002452 -0.000009576 31 6 -0.000000626 -0.000000447 0.000018097 32 1 -0.000000326 0.000001710 0.000000184 33 1 -0.000005794 -0.000000691 0.000004956 34 1 0.000005028 0.000002154 0.000011016 35 1 -0.000001430 -0.000007410 0.000002812 36 1 0.000000757 -0.000002822 -0.000002860 37 1 0.000000685 -0.000004418 -0.000000804 38 1 -0.000000247 0.000000012 -0.000003732 39 1 -0.000003047 0.000002292 0.000001193 40 1 -0.000002128 0.000000181 0.000000732 41 1 0.000003341 -0.000002335 -0.000001917 42 1 0.000000910 0.000001437 -0.000000902 43 1 0.000002632 0.000000052 -0.000000529 44 1 0.000003997 -0.000000697 0.000000013 45 1 0.000001682 0.000006200 -0.000001977 46 1 -0.000004617 -0.000001260 -0.000003127 47 1 -0.000003244 0.000000973 -0.000001473 48 1 -0.000000300 0.000004192 0.000002869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036316 RMS 0.000008975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038279 RMS 0.000005405 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.32D-08 DEPred=-1.03D-07 R= 5.17D-01 Trust test= 5.17D-01 RLast= 4.24D-03 DXMaxT set to 1.16D-01 ITU= 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00197 0.00293 0.00318 0.00754 0.00957 Eigenvalues --- 0.01093 0.01151 0.01304 0.01585 0.01639 Eigenvalues --- 0.01789 0.01806 0.01952 0.02060 0.02068 Eigenvalues --- 0.02111 0.02137 0.02139 0.02173 0.02174 Eigenvalues --- 0.02174 0.02182 0.02204 0.02207 0.02211 Eigenvalues --- 0.02228 0.02236 0.02249 0.02257 0.02260 Eigenvalues --- 0.02300 0.02350 0.02462 0.02506 0.02539 Eigenvalues --- 0.03063 0.04401 0.04471 0.04722 0.05062 Eigenvalues --- 0.05436 0.05581 0.05624 0.05764 0.05947 Eigenvalues --- 0.06961 0.07785 0.07966 0.09651 0.12777 Eigenvalues --- 0.15665 0.15885 0.15981 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16024 0.16108 0.16444 0.17213 Eigenvalues --- 0.18619 0.19049 0.20515 0.22040 0.22168 Eigenvalues --- 0.22360 0.22929 0.23283 0.23559 0.23797 Eigenvalues --- 0.23852 0.24431 0.24650 0.24860 0.24994 Eigenvalues --- 0.24999 0.25010 0.25160 0.25426 0.25778 Eigenvalues --- 0.25906 0.27594 0.29034 0.29381 0.30454 Eigenvalues --- 0.30590 0.32016 0.33324 0.34429 0.34454 Eigenvalues --- 0.34530 0.34592 0.34714 0.34798 0.35331 Eigenvalues --- 0.35414 0.35446 0.35457 0.35489 0.35494 Eigenvalues --- 0.35654 0.35795 0.35842 0.35952 0.36050 Eigenvalues --- 0.38507 0.39036 0.41003 0.41625 0.42338 Eigenvalues --- 0.42978 0.43062 0.45219 0.45405 0.46221 Eigenvalues --- 0.46617 0.46742 0.46862 0.47034 0.47497 Eigenvalues --- 0.47663 0.47995 0.48701 0.49785 0.52168 Eigenvalues --- 0.52671 0.53581 0.54130 0.56484 0.59298 Eigenvalues --- 0.63297 0.64126 1.26159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.13609627D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90243 0.45105 -0.14553 -0.20052 -0.06034 RFO-DIIS coefs: 0.00904 0.02139 0.00785 0.00907 0.00557 Iteration 1 RMS(Cart)= 0.00037463 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28715 0.00000 0.00002 -0.00000 0.00002 3.28717 R2 3.24230 -0.00000 -0.00000 -0.00000 -0.00001 3.24229 R3 2.56263 -0.00001 0.00001 -0.00002 -0.00001 2.56262 R4 2.53591 0.00001 -0.00003 0.00003 -0.00000 2.53591 R5 2.64820 0.00001 -0.00005 0.00007 0.00001 2.64821 R6 1.84372 0.00001 -0.00005 0.00004 -0.00001 1.84372 R7 2.55126 0.00001 0.00001 -0.00001 -0.00000 2.55126 R8 2.54646 -0.00001 0.00002 -0.00001 0.00001 2.54647 R9 2.72830 0.00001 -0.00000 0.00001 0.00001 2.72831 R10 2.49728 -0.00001 0.00000 -0.00001 -0.00001 2.49727 R11 2.56639 0.00001 0.00000 0.00002 0.00002 2.56641 R12 2.49430 0.00001 -0.00000 -0.00001 -0.00001 2.49429 R13 2.46397 0.00001 0.00000 0.00001 0.00001 2.46398 R14 2.60477 0.00000 0.00001 -0.00001 0.00000 2.60477 R15 2.19714 0.00001 0.00000 0.00001 0.00001 2.19715 R16 2.04393 0.00000 0.00000 -0.00001 -0.00000 2.04392 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00001 2.04311 R18 2.93756 -0.00000 0.00005 -0.00004 0.00001 2.93757 R19 2.06290 -0.00000 -0.00001 -0.00000 -0.00001 2.06289 R20 2.06278 -0.00000 -0.00001 -0.00000 -0.00001 2.06277 R21 2.96038 0.00003 0.00004 0.00006 0.00010 2.96048 R22 2.88173 -0.00002 0.00004 -0.00006 -0.00002 2.88171 R23 2.89954 -0.00001 -0.00000 -0.00002 -0.00002 2.89952 R24 2.84221 0.00001 0.00002 -0.00003 -0.00001 2.84220 R25 2.06708 -0.00000 -0.00001 -0.00000 -0.00002 2.06706 R26 2.06403 -0.00000 0.00000 -0.00001 -0.00001 2.06403 R27 2.06589 0.00000 -0.00001 0.00001 -0.00000 2.06589 R28 2.06497 -0.00000 0.00001 -0.00002 -0.00000 2.06497 R29 2.59229 -0.00000 -0.00000 0.00000 0.00000 2.59229 R30 2.04173 -0.00000 0.00001 -0.00001 -0.00000 2.04173 R31 2.77729 0.00000 -0.00000 0.00002 0.00002 2.77731 R32 2.70199 -0.00000 -0.00002 0.00000 -0.00002 2.70197 R33 2.65044 -0.00000 0.00003 -0.00002 0.00001 2.65044 R34 2.64919 -0.00000 0.00004 -0.00002 0.00001 2.64921 R35 2.61763 0.00001 -0.00003 0.00003 0.00001 2.61764 R36 2.05093 -0.00000 -0.00000 -0.00001 -0.00001 2.05092 R37 2.64998 -0.00001 0.00004 -0.00003 0.00000 2.64998 R38 2.04988 -0.00000 0.00001 -0.00001 -0.00001 2.04987 R39 2.64807 -0.00000 0.00002 -0.00001 0.00000 2.64807 R40 2.61964 0.00001 -0.00002 0.00003 0.00001 2.61965 R41 2.05000 -0.00000 0.00001 -0.00002 -0.00001 2.04999 R42 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R43 2.63748 0.00000 0.00001 0.00000 0.00001 2.63749 R44 2.63914 -0.00001 0.00000 -0.00002 -0.00002 2.63912 R45 2.62091 -0.00001 0.00002 -0.00002 -0.00001 2.62090 R46 2.04611 0.00000 0.00000 0.00001 0.00001 2.04612 R47 2.62043 0.00001 0.00001 0.00000 0.00002 2.62045 R48 2.62924 -0.00000 -0.00001 -0.00000 -0.00001 2.62923 R49 2.04876 0.00000 0.00000 0.00000 0.00001 2.04877 R50 2.61813 0.00001 -0.00000 0.00002 0.00001 2.61814 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56328 -0.00000 0.00003 -0.00005 -0.00001 1.56326 A2 1.86233 0.00001 -0.00005 0.00013 0.00008 1.86241 A3 1.91341 -0.00000 -0.00004 0.00004 0.00001 1.91341 A4 2.10565 -0.00001 0.00001 -0.00007 -0.00005 2.10559 A5 2.26355 0.00001 0.00003 0.00002 0.00005 2.26360 A6 1.78571 0.00000 0.00007 -0.00008 -0.00001 1.78570 A7 1.78425 -0.00000 0.00006 -0.00008 -0.00001 1.78424 A8 1.96208 0.00000 -0.00001 0.00000 -0.00001 1.96207 A9 2.01256 -0.00000 -0.00008 0.00010 0.00002 2.01257 A10 2.12064 0.00000 0.00004 -0.00004 -0.00001 2.12064 A11 2.14996 -0.00000 0.00004 -0.00005 -0.00001 2.14995 A12 1.92884 0.00000 -0.00002 0.00002 0.00000 1.92884 A13 2.14610 -0.00001 -0.00002 -0.00002 -0.00004 2.14606 A14 2.20822 0.00000 0.00003 0.00000 0.00004 2.20825 A15 1.96926 -0.00001 -0.00001 -0.00001 -0.00002 1.96924 A16 1.90301 -0.00000 0.00006 -0.00007 -0.00001 1.90301 A17 1.85416 -0.00000 0.00003 -0.00001 0.00002 1.85418 A18 1.92631 0.00000 -0.00002 0.00001 -0.00001 1.92629 A19 1.91227 0.00001 -0.00001 0.00005 0.00004 1.91230 A20 1.89633 -0.00000 -0.00005 0.00004 -0.00001 1.89632 A21 1.92034 0.00000 0.00003 -0.00001 0.00003 1.92037 A22 1.92565 0.00000 -0.00004 0.00005 0.00001 1.92566 A23 1.86947 -0.00000 -0.00002 0.00002 -0.00000 1.86947 A24 1.90869 0.00001 0.00003 -0.00000 0.00003 1.90872 A25 1.91385 -0.00000 -0.00001 -0.00005 -0.00006 1.91379 A26 1.92559 -0.00000 0.00001 -0.00001 -0.00001 1.92559 A27 1.94520 -0.00001 -0.00006 0.00002 -0.00004 1.94516 A28 1.92925 0.00000 -0.00000 -0.00004 -0.00004 1.92921 A29 1.88413 0.00000 0.00003 0.00003 0.00006 1.88418 A30 1.91121 0.00001 0.00006 0.00004 0.00010 1.91131 A31 1.90334 -0.00000 -0.00001 -0.00001 -0.00003 1.90331 A32 1.88953 -0.00001 -0.00001 -0.00004 -0.00005 1.88948 A33 1.92200 0.00001 -0.00003 0.00009 0.00006 1.92206 A34 1.92844 -0.00000 -0.00001 -0.00002 -0.00003 1.92841 A35 1.93054 -0.00001 0.00002 -0.00007 -0.00005 1.93049 A36 1.89735 -0.00000 0.00001 0.00000 0.00001 1.89737 A37 1.89442 0.00000 0.00000 0.00002 0.00002 1.89444 A38 1.89021 0.00000 0.00000 -0.00002 -0.00001 1.89020 A39 1.98139 -0.00000 -0.00002 0.00003 0.00001 1.98140 A40 2.13901 -0.00002 0.00003 -0.00007 -0.00004 2.13897 A41 2.16251 0.00002 -0.00000 0.00004 0.00003 2.16254 A42 1.92832 0.00001 -0.00004 0.00006 0.00002 1.92834 A43 2.10762 -0.00000 0.00002 -0.00003 -0.00001 2.10761 A44 2.24692 -0.00000 0.00002 -0.00003 -0.00001 2.24691 A45 1.98964 -0.00001 0.00004 -0.00005 -0.00001 1.98963 A46 2.08831 0.00000 -0.00003 0.00003 0.00000 2.08831 A47 2.20512 0.00000 -0.00001 0.00002 0.00000 2.20512 A48 2.11640 0.00000 0.00000 0.00001 0.00002 2.11641 A49 2.09312 -0.00000 -0.00002 0.00001 -0.00001 2.09311 A50 2.07366 -0.00000 0.00002 -0.00003 -0.00001 2.07366 A51 2.10928 0.00000 -0.00001 0.00002 0.00000 2.10929 A52 2.09730 0.00000 0.00002 -0.00001 0.00001 2.09731 A53 2.07642 -0.00000 -0.00001 -0.00000 -0.00001 2.07640 A54 2.09165 -0.00000 -0.00001 0.00000 -0.00001 2.09164 A55 2.10099 0.00000 -0.00001 0.00001 -0.00000 2.10098 A56 2.09051 0.00000 0.00002 -0.00001 0.00001 2.09052 A57 2.09465 -0.00000 -0.00002 0.00000 -0.00001 2.09463 A58 2.09757 0.00000 -0.00001 0.00000 -0.00000 2.09757 A59 2.09096 0.00000 0.00002 -0.00001 0.00002 2.09098 A60 2.09224 -0.00000 -0.00001 -0.00000 -0.00001 2.09223 A61 2.09072 0.00000 0.00002 -0.00000 0.00001 2.09073 A62 2.10022 0.00000 -0.00001 0.00001 0.00000 2.10022 A63 2.10851 0.00000 -0.00001 0.00002 0.00001 2.10852 A64 2.08123 -0.00000 0.00001 -0.00003 -0.00002 2.08121 A65 2.09342 0.00000 -0.00000 0.00001 0.00001 2.09343 A66 2.09876 -0.00000 0.00001 0.00000 0.00001 2.09878 A67 2.14177 -0.00000 0.00000 -0.00002 -0.00001 2.14175 A68 2.04254 0.00000 -0.00001 0.00001 -0.00000 2.04254 A69 2.09532 0.00000 0.00001 -0.00000 0.00001 2.09533 A70 2.08522 0.00000 -0.00002 0.00003 0.00001 2.08523 A71 2.10264 -0.00000 0.00001 -0.00003 -0.00002 2.10262 A72 2.07178 -0.00000 0.00002 -0.00001 0.00000 2.07178 A73 2.07600 0.00000 0.00001 0.00001 0.00001 2.07601 A74 2.13541 -0.00000 -0.00002 0.00001 -0.00002 2.13539 A75 2.06346 0.00000 0.00002 -0.00000 0.00001 2.06348 A76 2.09851 -0.00000 -0.00002 0.00001 -0.00001 2.09849 A77 2.12121 -0.00000 0.00001 -0.00001 -0.00000 2.12121 A78 2.08220 -0.00000 -0.00001 -0.00000 -0.00001 2.08219 A79 2.12072 -0.00000 0.00001 -0.00001 -0.00000 2.12071 A80 2.08027 0.00000 -0.00000 0.00001 0.00001 2.08028 A81 2.08423 -0.00000 0.00000 -0.00001 -0.00001 2.08422 A82 2.05152 0.00000 -0.00001 0.00002 0.00000 2.05153 A83 2.14744 -0.00000 0.00001 -0.00001 0.00001 2.14744 A84 3.14003 0.00001 0.00035 -0.00014 0.00020 3.14023 A85 3.14437 -0.00004 -0.00017 -0.00085 -0.00102 3.14335 D1 0.00027 -0.00001 -0.00019 0.00016 -0.00004 0.00024 D2 3.11741 -0.00001 -0.00001 0.00004 0.00003 3.11744 D3 0.00690 0.00001 0.00021 -0.00018 0.00003 0.00693 D4 -3.10946 0.00000 0.00011 -0.00010 0.00001 -3.10945 D5 1.23114 0.00000 -0.00001 -0.00013 -0.00014 1.23100 D6 -0.87640 -0.00001 -0.00005 -0.00016 -0.00021 -0.87660 D7 -2.97279 -0.00001 -0.00002 -0.00018 -0.00020 -2.97299 D8 0.00296 -0.00000 -0.00002 -0.00000 -0.00002 0.00294 D9 3.11131 -0.00000 0.00006 -0.00007 -0.00001 3.11130 D10 -0.00451 0.00000 0.00002 -0.00001 0.00001 -0.00449 D11 -3.13817 0.00000 -0.00003 0.00008 0.00005 -3.13812 D12 -3.10893 0.00000 -0.00006 0.00006 0.00001 -3.10892 D13 0.04059 0.00000 -0.00011 0.00015 0.00004 0.04064 D14 -1.58481 -0.00000 0.00007 0.00004 0.00010 -1.58470 D15 2.55150 0.00000 0.00006 0.00008 0.00014 2.55164 D16 0.51077 0.00000 0.00007 0.00008 0.00015 0.51091 D17 1.51609 -0.00000 0.00016 -0.00004 0.00011 1.51621 D18 -0.63079 -0.00000 0.00015 0.00000 0.00015 -0.63064 D19 -2.67152 0.00000 0.00016 0.00000 0.00016 -2.67136 D20 -0.00058 0.00000 0.00000 0.00002 0.00002 -0.00056 D21 3.13344 0.00000 -0.00000 0.00002 0.00002 3.13346 D22 -0.00200 -0.00000 0.00001 -0.00002 -0.00001 -0.00202 D23 -3.13588 -0.00000 0.00001 -0.00003 -0.00001 -3.13590 D24 0.00381 -0.00000 -0.00002 0.00002 -0.00000 0.00381 D25 3.13712 -0.00000 0.00003 -0.00007 -0.00004 3.13708 D26 -0.00742 0.00000 0.00012 -0.00009 0.00003 -0.00740 D27 -3.12419 0.00000 -0.00007 0.00003 -0.00004 -3.12422 D28 0.01306 0.00000 0.00005 -0.00005 -0.00000 0.01306 D29 3.13892 0.00000 -0.00006 0.00007 0.00001 3.13893 D30 0.89571 -0.00000 0.00024 0.00000 0.00024 0.89595 D31 3.01343 0.00001 0.00023 0.00006 0.00029 3.01372 D32 -1.15620 0.00000 0.00025 0.00001 0.00026 -1.15593 D33 3.02956 -0.00001 0.00030 -0.00009 0.00021 3.02977 D34 -1.13591 0.00000 0.00029 -0.00003 0.00026 -1.13565 D35 0.97766 -0.00000 0.00031 -0.00008 0.00023 0.97788 D36 -1.16614 -0.00000 0.00022 -0.00001 0.00021 -1.16594 D37 0.95158 0.00001 0.00021 0.00005 0.00025 0.95183 D38 3.06514 0.00000 0.00023 -0.00000 0.00023 3.06536 D39 -1.04515 -0.00000 0.00007 -0.00001 0.00006 -1.04509 D40 1.08459 0.00001 0.00010 0.00002 0.00012 1.08471 D41 -3.13494 0.00000 0.00011 -0.00003 0.00008 -3.13487 D42 3.12354 -0.00001 0.00003 -0.00003 -0.00000 3.12354 D43 -1.02991 -0.00000 0.00007 0.00000 0.00007 -1.02984 D44 1.03374 -0.00000 0.00007 -0.00005 0.00002 1.03376 D45 1.01712 -0.00000 0.00002 0.00004 0.00006 1.01718 D46 -3.13633 0.00000 0.00005 0.00007 0.00013 -3.13621 D47 -1.07268 0.00000 0.00006 0.00002 0.00008 -1.07260 D48 -0.01882 -0.00000 -0.00006 -0.00005 -0.00012 -0.01894 D49 3.13964 0.00000 -0.00019 0.00009 -0.00010 3.13954 D50 2.06461 -0.00000 -0.00004 -0.00008 -0.00012 2.06449 D51 -1.06011 -0.00000 -0.00016 0.00006 -0.00010 -1.06022 D52 -2.11525 -0.00000 -0.00000 -0.00012 -0.00012 -2.11537 D53 1.04321 -0.00000 -0.00013 0.00002 -0.00011 1.04310 D54 1.00284 0.00000 0.00007 0.00014 0.00021 1.00305 D55 3.09914 0.00001 0.00006 0.00019 0.00025 3.09939 D56 -1.09115 0.00000 0.00008 0.00011 0.00018 -1.09097 D57 -1.13728 -0.00000 0.00008 0.00015 0.00023 -1.13706 D58 0.95901 -0.00000 0.00006 0.00020 0.00026 0.95927 D59 3.05191 -0.00000 0.00008 0.00012 0.00020 3.05211 D60 3.08123 0.00000 0.00006 0.00018 0.00024 3.08147 D61 -1.10566 0.00000 0.00005 0.00023 0.00028 -1.10538 D62 0.98724 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0.00002 0.00003 0.00005 3.10904 D81 -3.13014 -0.00000 0.00002 -0.00005 -0.00004 -3.13018 D82 0.00405 -0.00000 0.00000 -0.00004 -0.00004 0.00401 D83 0.00877 -0.00000 -0.00000 -0.00002 -0.00002 0.00875 D84 -3.14023 -0.00000 -0.00001 -0.00000 -0.00002 -3.14025 D85 0.00641 -0.00000 -0.00000 -0.00002 -0.00002 0.00639 D86 3.13802 -0.00000 0.00002 -0.00002 0.00000 3.13802 D87 -3.11470 -0.00000 -0.00002 -0.00002 -0.00004 -3.11474 D88 0.01691 -0.00000 -0.00000 -0.00002 -0.00002 0.01689 D89 3.14077 0.00000 0.00003 -0.00001 0.00002 3.14079 D90 0.00229 0.00000 0.00001 0.00000 0.00001 0.00230 D91 0.00910 0.00000 0.00001 -0.00001 0.00000 0.00910 D92 -3.12937 -0.00000 -0.00001 0.00000 -0.00001 -3.12939 D93 3.13938 -0.00000 -0.00004 0.00002 -0.00002 3.13936 D94 0.00065 -0.00000 -0.00002 0.00001 -0.00001 0.00064 D95 -0.00534 -0.00000 -0.00001 0.00001 -0.00001 -0.00535 D96 3.13912 -0.00000 0.00001 -0.00001 0.00000 3.13912 D97 -0.00027 0.00000 0.00001 0.00000 0.00001 -0.00026 D98 -3.13440 0.00000 0.00002 -0.00001 0.00001 -3.13439 D99 3.13844 0.00000 -0.00001 0.00002 0.00000 3.13844 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12640 0.00000 -0.00005 0.00006 0.00000 -3.12640 D102 0.01100 0.00000 -0.00005 0.00009 0.00004 0.01104 D103 -0.00074 -0.00000 0.00007 -0.00008 -0.00001 -0.00075 D104 3.13666 0.00000 0.00007 -0.00004 0.00002 3.13668 D105 -0.01312 -0.00000 0.00008 -0.00011 -0.00004 -0.01316 D106 3.12594 0.00000 0.00002 -0.00001 0.00001 3.12596 D107 -3.13836 -0.00000 -0.00004 0.00002 -0.00002 -3.13838 D108 0.00071 0.00000 -0.00010 0.00013 0.00003 0.00074 D109 -3.14109 -0.00000 -0.00001 0.00001 -0.00000 -3.14109 D110 0.00030 -0.00000 0.00001 -0.00004 -0.00003 0.00028 D111 0.00474 -0.00000 -0.00001 -0.00002 -0.00004 0.00470 D112 -3.13705 -0.00000 0.00001 -0.00007 -0.00006 -3.13712 D113 -3.14158 0.00000 -0.00004 0.00006 0.00002 -3.14155 D114 -0.00097 -0.00000 0.00001 -0.00002 -0.00001 -0.00098 D115 0.00022 0.00000 -0.00006 0.00011 0.00005 0.00026 D116 3.14082 0.00000 -0.00002 0.00003 0.00001 3.14084 D117 -0.00026 -0.00000 0.00003 -0.00006 -0.00003 -0.00029 D118 -3.14084 -0.00000 0.00004 -0.00007 -0.00003 -3.14087 D119 -3.14086 0.00000 -0.00002 0.00002 0.00000 -3.14085 D120 0.00175 0.00000 -0.00000 0.00001 0.00001 0.00176 D121 3.13890 0.00000 -0.00000 0.00004 0.00004 3.13894 D122 -0.00021 -0.00000 0.00005 -0.00006 -0.00001 -0.00022 D123 -0.00368 0.00000 -0.00002 0.00006 0.00004 -0.00364 D124 3.14039 -0.00000 0.00004 -0.00005 -0.00001 3.14038 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002038 0.000006 NO RMS Displacement 0.000375 0.000004 NO Predicted change in Energy=-3.952356D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961518 7.976017 6.687850 2 9 0 -2.023037 10.801193 2.789468 3 9 0 2.366858 9.389043 -0.064236 4 8 0 1.086843 8.437149 4.451858 5 7 0 1.114280 11.198270 5.101826 6 7 0 2.091257 10.926716 5.993149 7 7 0 2.729726 12.591585 4.598171 8 7 0 -0.482868 7.381199 6.490081 9 7 0 3.758083 4.203830 11.986253 10 6 0 3.033640 11.786906 5.649135 11 6 0 1.514044 12.188136 4.279516 12 6 0 -0.113812 10.439170 5.102111 13 6 0 -0.055644 9.197606 4.168525 14 6 0 -1.347643 8.334919 4.370500 15 6 0 -1.351799 7.106864 3.450647 16 6 0 -1.466705 7.890378 5.802391 17 6 0 -2.180243 7.281789 8.048526 18 6 0 -0.859578 7.036327 7.770353 19 6 0 2.977957 4.688383 11.273200 20 6 0 0.127375 6.443588 8.683898 21 6 0 -0.104614 6.382411 10.065780 22 6 0 0.823906 5.806435 10.917173 23 6 0 2.016540 5.282847 10.397602 24 6 0 2.263731 5.347718 9.019803 25 6 0 1.326031 5.923065 8.176353 26 6 0 0.056380 9.652062 2.717198 27 6 0 1.174456 9.306672 1.956547 28 6 0 1.280567 9.737384 0.642477 29 6 0 0.305129 10.513499 0.034983 30 6 0 -0.814817 10.866022 0.781467 31 6 0 -0.918245 10.434357 2.093897 32 1 0 3.973278 11.838989 6.182261 33 1 0 0.894378 12.578400 3.484138 34 1 0 0.938635 8.021855 5.322182 35 1 0 -2.212132 8.961691 4.133216 36 1 0 -2.730246 7.073833 8.954942 37 1 0 -1.011345 6.805801 10.485850 38 1 0 0.638060 5.766220 11.985124 39 1 0 3.187440 4.944676 8.618397 40 1 0 1.513162 5.967826 7.109355 41 1 0 1.956658 8.704916 2.401986 42 1 0 0.423593 10.831914 -0.994571 43 1 0 -1.610014 11.470667 0.359290 44 1 0 -0.937397 11.094359 4.812116 45 1 0 -0.271894 10.114819 6.132319 46 1 0 -0.462218 6.499294 3.630872 47 1 0 -2.238214 6.494011 3.634524 48 1 0 -1.357381 7.412200 2.401453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905074 0.000000 3 F 8.716587 5.423004 0.000000 4 O 4.647744 4.245421 4.789535 0.000000 5 N 5.432357 3.917579 5.615199 2.836723 0.000000 6 N 5.892348 5.216008 6.255582 3.095540 1.350068 7 N 7.619743 5.391259 5.667980 4.469878 2.191955 8 N 2.556682 5.269062 7.423709 2.780895 4.364420 9 N 9.351765 12.709343 13.192280 9.045641 10.164016 10 C 7.179396 5.892309 6.231931 4.055165 2.080862 11 C 6.600960 4.081029 5.237404 3.779167 1.347532 12 C 4.085477 3.020681 5.826460 2.423322 1.443759 13 C 4.035267 2.888585 4.880720 1.401374 2.498485 14 C 2.846667 3.006382 5.880101 2.437989 3.846385 15 C 3.718346 3.812583 5.602781 2.952804 5.054457 16 C 1.739493 4.226116 7.166555 2.939983 4.253753 17 C 1.715746 6.329977 9.535909 4.994470 5.905569 18 C 2.544205 6.351147 8.793518 4.094297 5.323431 19 C 8.192150 11.590949 12.288494 8.010010 9.161756 20 C 3.984194 7.639194 9.498465 4.775460 6.034253 21 C 4.702328 8.726436 10.851969 6.095706 7.022751 22 C 6.076487 9.955515 11.653632 6.984991 7.935645 23 C 6.767310 10.230055 11.244271 6.794544 7.990716 24 C 6.296759 9.323831 9.942972 5.638773 7.134475 25 C 4.981298 8.001933 9.000202 4.499966 6.109447 26 C 5.261455 2.376910 3.625447 2.355188 3.032550 27 C 6.423562 3.626474 2.347801 2.643922 3.670769 28 C 7.592380 4.081062 1.341943 4.029829 4.695491 29 C 7.833928 3.618054 2.350525 4.942781 5.176537 30 C 6.917067 2.344370 3.608287 4.794529 4.743133 31 C 5.596677 1.356080 4.067201 3.683639 3.709765 32 H 7.954217 6.967342 6.899388 4.785218 3.122776 33 H 6.805412 3.486021 4.993111 4.257168 2.137763 34 H 4.132595 4.786529 5.737815 0.975653 3.188890 35 H 2.838888 2.285866 6.226426 3.355579 4.123773 36 H 2.450945 7.239228 10.615378 6.058594 6.829192 37 H 4.426893 8.730462 11.374960 6.593386 7.266345 38 H 6.775048 10.816306 12.700420 8.005333 8.781442 39 H 7.122199 9.768535 9.788456 5.828372 7.468045 40 H 4.922728 7.384278 7.993368 3.652615 5.616656 41 H 6.564173 4.514697 2.592016 2.242822 3.770351 42 H 8.867622 4.506207 2.593006 5.986517 6.146326 43 H 7.354577 2.554320 4.508663 5.764059 5.476095 44 H 4.164073 2.314230 6.132293 3.359776 2.074634 45 H 3.480971 3.835656 6.773999 2.735816 2.038936 46 H 4.215723 4.653005 5.477969 2.613215 5.170051 47 H 3.470203 4.394569 6.577897 3.936982 5.960053 48 H 4.611327 3.475475 4.884412 3.350956 5.266445 6 7 8 9 10 6 N 0.000000 7 N 2.263934 0.000000 8 N 4.409507 6.406888 0.000000 9 N 9.159301 11.224781 7.634739 0.000000 10 C 1.321499 1.358086 5.699410 9.908932 0.000000 11 C 2.204744 1.319922 5.655166 11.321601 2.084709 12 C 2.427752 3.601743 3.378439 10.062925 3.467288 13 C 3.305792 4.411573 2.978503 10.029915 4.294224 14 C 4.601786 5.898812 2.479928 10.056541 5.722479 15 C 5.736743 6.932375 3.173084 10.363159 6.779987 16 C 4.681327 6.415725 1.303885 8.895459 5.954790 17 C 5.979614 8.012908 2.306450 7.761652 7.296420 18 C 5.196249 7.335308 1.378384 6.864375 6.498055 19 C 8.220825 10.347861 6.488974 1.162684 9.056613 20 C 5.585283 7.827085 2.462588 5.394822 6.797588 21 C 6.485281 8.745403 3.731792 4.832687 7.652709 22 C 7.215918 9.465738 4.877159 3.510081 8.270501 23 C 7.159472 9.357333 5.091055 2.592501 8.116971 24 C 6.349456 8.499505 4.251863 3.513033 7.308714 25 C 5.512574 7.696942 2.870851 4.835905 6.609645 26 C 4.061689 4.396093 4.436469 11.371069 4.692323 27 C 4.445135 4.493072 5.196836 11.545958 4.821134 28 C 5.540886 5.088619 6.546433 12.862331 5.686865 29 C 6.233839 5.569542 7.218070 13.948752 6.370639 30 C 5.967461 5.487129 6.696452 13.814611 6.273185 31 C 4.950120 4.922674 5.370080 12.591514 5.485117 32 H 2.100002 2.149921 6.310616 9.593138 1.081598 33 H 3.233530 2.147032 6.159821 12.272742 3.144856 34 H 3.196396 4.961314 1.948102 8.181470 4.321060 35 H 5.083289 6.149332 3.323119 10.952209 6.148006 36 H 6.845715 8.901592 3.349735 7.715191 8.146399 37 H 6.840500 9.062873 4.071429 5.636391 8.035367 38 H 8.040289 10.272670 5.836105 3.489356 9.062683 39 H 6.624073 8.651412 4.892600 3.495274 7.460314 40 H 5.115731 7.187508 2.522947 5.651149 6.189168 41 H 4.225039 4.530680 4.941258 10.740721 4.604620 42 H 7.184590 6.300275 8.291509 14.951660 7.201610 43 H 6.762814 6.169109 7.455253 14.724458 7.045991 44 H 3.255102 3.966769 4.099966 10.999781 4.116960 45 H 2.502605 4.183026 2.764992 9.243866 3.735760 46 H 5.630511 6.945516 2.992200 9.638075 6.652312 47 H 6.629955 7.923980 3.467355 10.533370 7.737302 48 H 6.094686 6.953851 4.181222 11.328283 6.997611 11 12 13 14 15 11 C 0.000000 12 C 2.526947 0.000000 13 C 3.379276 1.554493 0.000000 14 C 4.800502 2.546658 1.566616 0.000000 15 C 5.892318 3.919720 2.562532 1.534361 0.000000 16 C 5.447452 2.969352 2.523778 1.504029 2.481491 17 C 7.205931 4.787542 4.820653 3.915377 4.675191 18 C 6.660418 4.388055 4.276752 3.671995 4.348231 19 C 10.358617 8.984037 8.944956 8.924982 9.262190 20 C 7.370296 5.371410 5.292136 4.935403 5.478576 21 C 8.355079 6.410569 6.534932 6.147651 6.770545 22 C 9.233683 7.493764 7.603809 7.346277 7.885038 23 C 9.239399 7.692093 7.643343 7.547107 7.933027 24 C 8.356056 6.850102 6.613323 6.601621 6.868926 25 C 7.380502 5.649719 5.356710 5.239283 5.559177 26 C 3.316217 2.517203 1.524935 2.537628 2.999825 27 C 3.716765 3.582842 2.533355 3.623874 3.667895 28 C 4.391896 4.724948 3.809177 4.772060 4.662060 29 C 4.720375 5.084960 4.352918 5.125873 5.100719 30 C 4.405443 4.397906 3.851249 4.423975 4.641567 31 C 3.710620 3.113918 2.564705 3.126491 3.619523 32 H 3.128925 4.453147 5.221518 6.623684 7.629624 33 H 1.081165 2.865412 3.577806 4.880516 5.914739 34 H 4.333145 2.645655 1.924034 2.496152 3.096117 35 H 4.931100 2.743109 2.169641 1.093841 2.155563 36 H 8.125867 5.745915 5.879941 4.951670 5.674370 37 H 8.594516 6.556797 6.822221 6.312590 7.049867 38 H 10.068999 8.353301 8.564745 8.277905 8.865334 39 H 8.607779 7.311087 6.957469 7.078513 7.210089 40 H 6.833758 5.164203 4.641241 4.613963 4.784512 41 H 3.981689 3.819052 2.722638 3.863981 3.820909 42 H 5.553775 6.132910 5.436744 6.177075 6.065309 43 H 5.063859 5.079070 4.700333 5.098192 5.354058 44 H 2.736709 1.091633 2.188463 2.824507 4.233845 45 H 3.304709 1.091569 2.178194 2.725671 4.171971 46 H 6.057168 4.220019 2.781235 2.168075 1.092235 47 H 6.849709 4.714995 3.515423 2.173412 1.093221 48 H 5.880626 4.242943 2.829264 2.174546 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434058 0.000000 18 C 2.229547 1.371782 0.000000 19 C 7.741934 6.612964 5.701706 0.000000 20 C 3.596856 2.536016 1.469687 4.232144 0.000000 21 C 4.722895 3.030912 2.503310 3.718849 1.402555 22 C 5.979190 4.408028 3.774815 2.452903 2.424591 23 C 6.328363 5.208350 4.271906 1.429819 2.802329 24 C 5.543735 4.942965 3.763985 2.454107 2.424413 25 C 4.159975 3.762503 2.486177 3.720720 1.401899 26 C 3.865454 6.248499 5.763282 10.314014 6.775016 27 C 4.875668 7.243367 6.564458 10.553731 7.385856 28 C 6.130550 8.535615 7.917231 11.890576 8.766036 29 C 6.578993 8.990990 8.560562 12.937291 9.560308 30 C 5.872742 8.217133 7.969511 12.752444 9.104618 31 C 4.530514 6.854847 6.616056 11.508962 7.774809 32 H 6.732699 7.881424 6.996006 8.833996 7.082337 33 H 5.738167 7.638130 7.222367 11.281097 8.078472 34 H 2.456328 4.208094 3.193490 7.119374 3.801342 35 H 2.118848 4.260603 4.331881 9.807015 5.702879 36 H 3.493116 1.080435 2.214511 6.606684 2.938822 37 H 4.828918 2.744710 2.729487 4.584529 2.162155 38 H 6.867915 5.073123 4.649772 2.672767 3.408478 39 H 6.186122 5.882080 4.633847 2.675359 3.408082 40 H 3.779413 4.031101 2.684866 4.595672 2.150799 41 H 4.893428 7.143014 6.287665 9.791528 6.922593 42 H 7.643596 10.057881 9.637267 13.955857 10.630988 43 H 6.516621 8.774749 8.668932 13.644129 9.878721 44 H 3.395041 5.153127 5.022435 9.905157 6.144437 45 H 2.546480 3.916593 3.536331 8.150852 4.488641 46 H 2.767599 4.804121 4.193042 8.574344 5.087612 47 H 2.691601 4.484124 4.393157 9.424336 5.576265 48 H 3.436130 5.708200 5.405014 10.243155 6.527773 21 22 23 24 25 21 C 0.000000 22 C 1.385196 0.000000 23 C 2.412144 1.402311 0.000000 24 C 2.788138 2.425600 1.401300 0.000000 25 C 2.414058 2.788876 2.412597 1.386258 0.000000 26 C 8.044761 9.089419 9.051015 7.944973 6.731999 27 C 8.714756 9.626389 9.388913 8.170032 7.082215 28 C 10.098178 11.010462 10.749280 9.508699 8.444548 29 C 10.855904 11.867925 11.733393 10.547435 9.401927 30 C 10.334681 11.446283 11.474253 10.382645 9.148793 31 C 8.979486 10.114492 10.203065 9.163352 7.898405 32 H 7.841248 8.290335 8.036226 7.287715 6.781039 33 H 9.094299 10.055570 10.113374 9.208771 8.154551 34 H 5.126194 6.018736 5.867191 4.751766 3.563887 35 H 6.803648 8.074357 8.405836 7.548037 6.172423 36 H 2.933593 4.253075 5.274550 5.284268 4.287640 37 H 1.085301 2.133756 3.390466 3.873166 3.402400 38 H 2.148287 1.084746 2.157332 3.407503 3.873582 39 H 3.872934 3.407828 2.156603 1.084808 2.148835 40 H 3.395515 3.873061 3.396344 2.144224 1.084208 41 H 8.269014 9.066021 8.697357 7.427016 6.440474 42 H 11.933501 12.934657 12.771501 11.565042 10.441123 43 H 11.062211 12.226053 12.337289 11.291628 10.025105 44 H 7.106122 8.266563 8.584700 7.808696 6.571415 45 H 5.425031 6.531292 6.839409 6.123088 4.929731 46 H 6.445896 7.431309 7.308394 6.147967 4.918463 47 H 6.776854 7.930090 8.081403 7.112153 5.801555 48 H 7.834015 8.936106 8.936212 7.821578 6.539702 26 27 28 29 30 26 C 0.000000 27 C 1.395700 0.000000 28 C 2.410473 1.386921 0.000000 29 C 2.828114 2.429931 1.386681 0.000000 30 C 2.445351 2.787399 2.384068 1.391327 0.000000 31 C 1.396562 2.381163 2.725283 2.396255 1.385463 32 H 5.668456 5.665924 6.508198 7.280196 7.282932 33 H 3.139091 3.621627 4.036775 4.062967 3.627398 34 H 3.197169 3.610245 4.995958 5.879123 5.637551 35 H 2.761859 4.040529 4.998590 5.053734 4.100389 36 H 7.302192 8.319243 9.606154 10.030477 9.211692 37 H 8.342253 9.153201 10.523261 11.166949 10.521363 38 H 10.066407 10.648703 12.034890 12.862867 12.395191 39 H 8.172341 8.213365 9.498500 10.629887 10.606502 40 H 5.914968 6.149313 7.488937 8.495247 8.333906 41 H 2.146508 1.082759 2.149177 3.406057 3.870082 42 H 3.912049 3.405768 2.147633 1.084161 2.165441 43 H 3.412319 3.871353 3.382296 2.165437 1.084512 44 H 2.730658 3.976182 4.913923 4.970138 4.038972 45 H 3.461929 4.492449 5.717600 6.137541 5.430533 46 H 3.323205 3.655604 4.738463 5.443628 5.226065 47 H 4.009979 4.730009 5.643902 5.965029 5.411144 48 H 2.667470 3.193299 3.931824 4.240539 3.853261 31 32 33 34 35 31 C 0.000000 32 H 6.527994 0.000000 33 H 3.132937 4.160074 0.000000 34 H 4.437341 4.951697 4.913499 0.000000 35 H 2.828729 7.122971 4.811683 3.496321 0.000000 36 H 7.851777 8.679384 8.565504 5.249418 5.203988 37 H 9.143301 8.288566 9.272467 5.651962 6.815108 38 H 11.047622 9.037445 10.896708 7.040812 8.943549 39 H 9.463738 7.354172 9.481165 5.038967 8.087560 40 H 7.142581 6.432902 7.564707 2.782644 5.630137 41 H 3.369117 5.308450 4.159732 3.167094 4.521272 42 H 3.390755 8.069782 4.830185 6.932753 6.061269 43 H 2.135730 8.075629 4.154963 6.558979 4.571655 44 H 2.797263 5.152330 2.705791 3.635925 2.575680 45 H 4.102283 4.582221 3.800301 2.549941 3.015068 46 H 4.249115 7.395644 6.230363 2.672286 3.062344 47 H 4.431949 8.581514 6.845111 3.908307 2.517700 48 H 3.069342 7.893471 5.738662 3.764840 2.475989 36 37 38 39 40 36 H 0.000000 37 H 2.317357 0.000000 38 H 4.715648 2.459489 0.000000 39 H 6.298062 4.957919 4.302222 0.000000 40 H 4.757726 4.298378 4.957778 2.475328 0.000000 41 H 8.220020 8.818420 10.109953 7.368717 5.463303 42 H 11.093362 12.250253 13.934839 11.606359 9.514207 43 H 9.719686 11.165419 13.143612 11.567928 9.251965 44 H 6.044994 7.112556 9.073212 8.325903 6.128939 45 H 4.822685 5.518117 7.348037 6.699101 4.619369 46 H 5.815477 6.883764 8.458223 6.372774 4.035397 47 H 5.374489 6.967287 8.862006 7.528423 5.140442 48 H 6.704288 8.114489 9.926620 8.086684 5.700050 41 42 43 44 45 41 H 0.000000 42 H 4.290805 0.000000 43 H 4.954102 2.525174 0.000000 44 H 4.460237 5.969823 4.519035 0.000000 45 H 4.568331 7.196561 6.079206 1.773508 0.000000 46 H 3.496554 6.399296 6.060960 4.768203 4.400623 47 H 4.899408 6.879763 5.990734 4.923621 4.818261 48 H 3.557241 5.138024 4.550319 4.421083 4.733052 46 47 48 46 H 0.000000 47 H 1.776008 0.000000 48 H 1.773749 1.771836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303307 0.0721988 0.0654509 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2777347222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000300 0.000063 0.000019 Rot= 1.000000 0.000001 -0.000003 0.000007 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3557 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3298 3015. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798499 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001724 0.000009479 0.000005848 2 9 0.000003971 0.000000076 -0.000004271 3 9 0.000007699 -0.000000301 -0.000003659 4 8 0.000002121 -0.000004895 -0.000012673 5 7 -0.000013822 0.000016505 -0.000009982 6 7 0.000009135 0.000004786 -0.000001550 7 7 0.000005192 0.000001272 0.000001428 8 7 -0.000009568 0.000003270 0.000002649 9 7 -0.000009625 -0.000012910 0.000001153 10 6 0.000004368 -0.000004444 0.000011217 11 6 -0.000005438 -0.000011781 0.000004981 12 6 -0.000004449 -0.000016911 -0.000001487 13 6 -0.000002025 0.000020033 -0.000004654 14 6 -0.000008853 -0.000013593 -0.000001171 15 6 0.000008911 0.000003877 0.000001786 16 6 0.000018197 -0.000010630 -0.000006674 17 6 -0.000003844 -0.000008741 -0.000007638 18 6 0.000002750 0.000002914 0.000007180 19 6 0.000021065 0.000023280 -0.000000033 20 6 0.000001576 0.000000041 0.000001290 21 6 -0.000000722 0.000000609 -0.000010188 22 6 0.000007919 -0.000006252 -0.000001353 23 6 -0.000015708 -0.000007510 0.000000703 24 6 0.000001878 -0.000003802 0.000004209 25 6 -0.000006701 0.000005803 0.000003534 26 6 0.000000262 -0.000004281 0.000006350 27 6 0.000002468 0.000001802 -0.000002024 28 6 -0.000008533 0.000001416 0.000012028 29 6 0.000002323 0.000001267 -0.000002146 30 6 0.000001939 0.000000075 -0.000002914 31 6 -0.000005100 -0.000000260 0.000009826 32 1 0.000000855 0.000002611 0.000000925 33 1 -0.000003420 0.000001434 0.000001361 34 1 -0.000004408 0.000004530 0.000003782 35 1 0.000001130 -0.000000186 -0.000000911 36 1 -0.000000288 -0.000002308 -0.000001140 37 1 -0.000001044 -0.000001883 -0.000000255 38 1 -0.000000231 -0.000001326 -0.000001813 39 1 -0.000001853 0.000000513 0.000001409 40 1 -0.000000613 0.000000425 -0.000000659 41 1 0.000001619 0.000000144 -0.000001321 42 1 0.000000131 0.000000987 0.000000778 43 1 0.000000932 0.000000080 -0.000000555 44 1 -0.000000360 0.000002066 -0.000002511 45 1 0.000002407 0.000002814 0.000001664 46 1 -0.000002097 0.000000027 -0.000001888 47 1 -0.000002452 -0.000001775 -0.000000988 48 1 0.000000581 0.000001652 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023280 RMS 0.000006391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027277 RMS 0.000003589 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.51D-08 DEPred=-3.95D-08 R= 6.35D-01 Trust test= 6.35D-01 RLast= 1.96D-03 DXMaxT set to 1.16D-01 ITU= 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00182 0.00288 0.00321 0.00757 0.00952 Eigenvalues --- 0.01065 0.01140 0.01287 0.01608 0.01651 Eigenvalues --- 0.01790 0.01861 0.01972 0.02055 0.02067 Eigenvalues --- 0.02130 0.02138 0.02172 0.02174 0.02174 Eigenvalues --- 0.02178 0.02198 0.02204 0.02209 0.02228 Eigenvalues --- 0.02234 0.02242 0.02256 0.02260 0.02263 Eigenvalues --- 0.02350 0.02448 0.02499 0.02531 0.03038 Eigenvalues --- 0.03273 0.04406 0.04590 0.05035 0.05442 Eigenvalues --- 0.05532 0.05621 0.05761 0.05865 0.06046 Eigenvalues --- 0.06933 0.08057 0.08316 0.09646 0.12740 Eigenvalues --- 0.15150 0.15748 0.15944 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16022 0.16133 0.16624 0.16969 Eigenvalues --- 0.18624 0.19013 0.20327 0.22035 0.22239 Eigenvalues --- 0.22382 0.22884 0.23140 0.23544 0.23642 Eigenvalues --- 0.23947 0.24483 0.24688 0.24901 0.24987 Eigenvalues --- 0.24994 0.25013 0.25143 0.25827 0.25883 Eigenvalues --- 0.26055 0.27667 0.28989 0.29429 0.30375 Eigenvalues --- 0.30768 0.31888 0.33338 0.34380 0.34470 Eigenvalues --- 0.34532 0.34589 0.34759 0.34805 0.35324 Eigenvalues --- 0.35414 0.35443 0.35449 0.35489 0.35500 Eigenvalues --- 0.35655 0.35799 0.35845 0.35965 0.36093 Eigenvalues --- 0.38219 0.38982 0.41076 0.41617 0.42338 Eigenvalues --- 0.42969 0.43123 0.45336 0.45439 0.46388 Eigenvalues --- 0.46615 0.46789 0.46865 0.47132 0.47482 Eigenvalues --- 0.47582 0.47989 0.49001 0.50057 0.52295 Eigenvalues --- 0.52893 0.53546 0.54045 0.56532 0.59544 Eigenvalues --- 0.63335 0.64772 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.38499866D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90302 0.21709 0.02433 -0.07668 -0.10416 RFO-DIIS coefs: 0.02195 -0.00719 0.00522 0.00345 0.01297 Iteration 1 RMS(Cart)= 0.00016038 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28717 0.00000 0.00002 -0.00000 0.00002 3.28718 R2 3.24229 -0.00000 -0.00001 -0.00000 -0.00001 3.24228 R3 2.56262 -0.00001 0.00000 -0.00001 -0.00001 2.56261 R4 2.53591 0.00001 -0.00001 0.00002 0.00001 2.53591 R5 2.64821 -0.00000 -0.00001 0.00002 0.00000 2.64821 R6 1.84372 0.00000 -0.00003 0.00003 -0.00000 1.84371 R7 2.55126 0.00001 0.00000 0.00001 0.00001 2.55127 R8 2.54647 -0.00001 0.00001 -0.00002 -0.00001 2.54646 R9 2.72831 0.00001 0.00001 0.00000 0.00001 2.72832 R10 2.49727 -0.00000 -0.00000 -0.00001 -0.00001 2.49726 R11 2.56641 0.00000 0.00001 0.00001 0.00001 2.56642 R12 2.49429 0.00001 0.00000 0.00001 0.00001 2.49430 R13 2.46398 -0.00000 0.00000 -0.00000 -0.00000 2.46398 R14 2.60477 0.00000 0.00001 -0.00000 0.00000 2.60477 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19716 R16 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 0.00000 -0.00001 0.00000 -0.00000 2.04311 R18 2.93757 -0.00000 0.00002 -0.00003 -0.00000 2.93756 R19 2.06289 0.00000 -0.00001 0.00001 -0.00000 2.06288 R20 2.06277 0.00000 -0.00001 0.00000 -0.00000 2.06276 R21 2.96048 0.00000 0.00000 0.00004 0.00005 2.96052 R22 2.88171 -0.00001 0.00003 -0.00006 -0.00003 2.88168 R23 2.89952 -0.00000 -0.00000 -0.00001 -0.00002 2.89951 R24 2.84220 0.00000 -0.00001 0.00001 0.00000 2.84220 R25 2.06706 -0.00000 -0.00001 0.00001 -0.00001 2.06705 R26 2.06403 -0.00000 0.00000 -0.00001 -0.00001 2.06402 R27 2.06589 0.00000 -0.00001 0.00002 0.00000 2.06589 R28 2.06497 -0.00000 0.00001 -0.00001 -0.00000 2.06497 R29 2.59229 -0.00000 0.00000 -0.00001 -0.00000 2.59229 R30 2.04173 -0.00000 0.00000 -0.00001 -0.00000 2.04172 R31 2.77731 -0.00000 0.00000 0.00000 0.00000 2.77731 R32 2.70197 0.00000 -0.00002 0.00002 -0.00000 2.70196 R33 2.65044 -0.00001 0.00002 -0.00002 -0.00000 2.65044 R34 2.64921 -0.00001 0.00003 -0.00003 -0.00000 2.64920 R35 2.61764 0.00001 -0.00001 0.00002 0.00001 2.61765 R36 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64998 -0.00001 0.00003 -0.00003 -0.00001 2.64998 R38 2.04987 -0.00000 0.00000 -0.00001 -0.00000 2.04987 R39 2.64807 -0.00000 0.00001 -0.00002 -0.00000 2.64807 R40 2.61965 0.00000 -0.00001 0.00002 0.00001 2.61965 R41 2.04999 -0.00000 0.00001 -0.00001 -0.00001 2.04998 R42 2.04886 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63749 0.00000 0.00001 -0.00000 0.00001 2.63750 R44 2.63912 -0.00000 0.00000 -0.00001 -0.00001 2.63911 R45 2.62090 -0.00001 0.00001 -0.00002 -0.00001 2.62089 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00001 -0.00000 0.00001 2.62045 R48 2.62923 -0.00000 -0.00001 0.00000 -0.00001 2.62922 R49 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R50 2.61814 0.00000 0.00000 0.00001 0.00001 2.61816 R51 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00001 -0.00000 1.56326 A2 1.86241 -0.00001 -0.00001 0.00001 -0.00001 1.86240 A3 1.91341 -0.00001 -0.00001 0.00000 -0.00001 1.91340 A4 2.10559 -0.00000 -0.00001 -0.00002 -0.00003 2.10557 A5 2.26360 0.00001 0.00002 0.00001 0.00004 2.26363 A6 1.78570 0.00001 0.00003 -0.00002 0.00001 1.78572 A7 1.78424 0.00000 0.00003 -0.00002 0.00000 1.78424 A8 1.96207 0.00000 -0.00003 0.00003 0.00000 1.96207 A9 2.01257 -0.00001 -0.00003 0.00002 -0.00001 2.01256 A10 2.12064 0.00001 0.00001 0.00000 0.00001 2.12065 A11 2.14995 0.00000 0.00002 -0.00002 -0.00000 2.14995 A12 1.92884 0.00000 -0.00001 0.00001 0.00000 1.92885 A13 2.14606 -0.00000 -0.00001 -0.00001 -0.00002 2.14604 A14 2.20825 0.00000 0.00002 -0.00000 0.00002 2.20827 A15 1.96924 0.00000 -0.00000 -0.00000 -0.00001 1.96924 A16 1.90301 -0.00000 0.00004 -0.00005 -0.00001 1.90300 A17 1.85418 -0.00000 0.00002 -0.00003 -0.00001 1.85417 A18 1.92629 -0.00000 -0.00001 -0.00000 -0.00001 1.92629 A19 1.91230 0.00000 -0.00002 0.00005 0.00003 1.91233 A20 1.89632 0.00000 -0.00003 0.00004 0.00000 1.89632 A21 1.92037 0.00000 -0.00000 0.00002 0.00002 1.92038 A22 1.92566 -0.00000 -0.00007 0.00005 -0.00003 1.92563 A23 1.86947 -0.00000 0.00003 -0.00006 -0.00002 1.86944 A24 1.90872 0.00000 -0.00000 0.00003 0.00002 1.90874 A25 1.91379 0.00000 0.00001 -0.00002 -0.00001 1.91378 A26 1.92559 0.00000 0.00003 -0.00002 0.00002 1.92560 A27 1.94516 -0.00000 -0.00003 0.00002 -0.00002 1.94514 A28 1.92921 0.00000 -0.00010 0.00008 -0.00001 1.92919 A29 1.88418 -0.00000 0.00007 -0.00005 0.00001 1.88420 A30 1.91131 0.00000 0.00004 0.00001 0.00005 1.91136 A31 1.90331 -0.00000 0.00001 -0.00003 -0.00002 1.90330 A32 1.88948 -0.00000 0.00002 -0.00004 -0.00002 1.88946 A33 1.92206 0.00000 -0.00000 0.00004 0.00004 1.92210 A34 1.92841 -0.00000 -0.00001 0.00000 -0.00001 1.92840 A35 1.93049 -0.00000 0.00001 -0.00004 -0.00003 1.93046 A36 1.89737 -0.00000 0.00000 0.00000 0.00001 1.89737 A37 1.89444 0.00000 0.00001 0.00000 0.00001 1.89445 A38 1.89020 0.00000 -0.00000 -0.00001 -0.00001 1.89019 A39 1.98140 -0.00000 0.00001 -0.00001 -0.00001 1.98139 A40 2.13897 -0.00001 0.00002 -0.00006 -0.00004 2.13893 A41 2.16254 0.00002 -0.00002 0.00008 0.00005 2.16259 A42 1.92834 -0.00000 -0.00002 0.00002 0.00001 1.92834 A43 2.10761 0.00000 0.00001 -0.00001 0.00000 2.10761 A44 2.24691 -0.00000 0.00001 -0.00001 -0.00000 2.24691 A45 1.98963 -0.00000 0.00003 -0.00003 -0.00001 1.98962 A46 2.08831 -0.00000 -0.00002 0.00002 0.00000 2.08831 A47 2.20512 0.00000 -0.00001 0.00002 0.00000 2.20513 A48 2.11641 0.00000 0.00000 0.00001 0.00001 2.11643 A49 2.09311 -0.00000 -0.00001 0.00001 -0.00001 2.09311 A50 2.07366 -0.00000 0.00001 -0.00002 -0.00001 2.07365 A51 2.10929 0.00000 -0.00001 0.00001 0.00000 2.10929 A52 2.09731 -0.00000 0.00002 -0.00001 0.00000 2.09731 A53 2.07640 -0.00000 -0.00001 0.00000 -0.00001 2.07640 A54 2.09164 0.00000 -0.00001 0.00001 -0.00000 2.09164 A55 2.10098 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0.00001 -0.00002 -0.00001 -3.13440 D99 3.13844 0.00000 -0.00001 0.00001 0.00001 3.13845 D100 0.00431 0.00000 0.00000 0.00001 0.00001 0.00431 D101 -3.12640 0.00000 -0.00003 0.00005 0.00002 -3.12638 D102 0.01104 0.00000 -0.00002 0.00005 0.00003 0.01107 D103 -0.00075 -0.00000 0.00004 -0.00004 -0.00001 -0.00076 D104 3.13668 -0.00000 0.00005 -0.00004 0.00001 3.13669 D105 -0.01316 0.00000 0.00006 -0.00007 -0.00002 -0.01317 D106 3.12596 -0.00000 0.00001 -0.00002 -0.00001 3.12595 D107 -3.13838 0.00000 -0.00001 0.00002 0.00001 -3.13837 D108 0.00074 0.00000 -0.00005 0.00007 0.00002 0.00075 D109 -3.14109 -0.00000 -0.00001 -0.00000 -0.00001 -3.14110 D110 0.00028 -0.00000 0.00000 -0.00002 -0.00001 0.00026 D111 0.00470 -0.00000 -0.00002 -0.00000 -0.00002 0.00468 D112 -3.13712 -0.00000 -0.00001 -0.00002 -0.00003 -3.13714 D113 -3.14155 0.00000 -0.00002 0.00003 0.00002 -3.14154 D114 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D115 0.00026 0.00000 -0.00003 0.00005 0.00002 0.00028 D116 3.14084 0.00000 -0.00001 0.00001 0.00001 3.14084 D117 -0.00029 0.00000 0.00001 -0.00002 -0.00001 -0.00030 D118 -3.14087 -0.00000 0.00001 -0.00003 -0.00002 -3.14089 D119 -3.14085 0.00000 -0.00001 0.00002 0.00001 -3.14085 D120 0.00176 -0.00000 -0.00001 0.00000 -0.00000 0.00176 D121 3.13894 -0.00000 -0.00001 0.00001 -0.00000 3.13894 D122 -0.00022 -0.00000 0.00003 -0.00004 -0.00001 -0.00023 D123 -0.00364 -0.00000 -0.00001 0.00002 0.00001 -0.00364 D124 3.14038 -0.00000 0.00003 -0.00003 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000762 0.000006 NO RMS Displacement 0.000160 0.000004 NO Predicted change in Energy=-1.639865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961414 7.976254 6.687944 2 9 0 -2.023083 10.801158 2.789480 3 9 0 2.366851 9.389155 -0.064242 4 8 0 1.086860 8.437152 4.451777 5 7 0 1.114295 11.198315 5.101704 6 7 0 2.091356 10.926722 5.992933 7 7 0 2.729737 12.591600 4.597936 8 7 0 -0.482822 7.381192 6.490151 9 7 0 3.757823 4.203448 11.986373 10 6 0 3.033730 11.786896 5.648865 11 6 0 1.514015 12.188184 4.279381 12 6 0 -0.113781 10.439180 5.102084 13 6 0 -0.055640 9.197613 4.168504 14 6 0 -1.347624 8.334870 4.370522 15 6 0 -1.351748 7.106837 3.450654 16 6 0 -1.466635 7.890378 5.802433 17 6 0 -2.180230 7.281808 8.048556 18 6 0 -0.859557 7.036348 7.770426 19 6 0 2.977940 4.688381 11.273308 20 6 0 0.127366 6.443578 8.683986 21 6 0 -0.104734 6.382183 10.065838 22 6 0 0.823779 5.806197 10.917239 23 6 0 2.016515 5.282816 10.397702 24 6 0 2.263809 5.347877 9.019931 25 6 0 1.326116 5.923238 8.176480 26 6 0 0.056354 9.652071 2.717191 27 6 0 1.174441 9.306722 1.956533 28 6 0 1.280543 9.737451 0.642474 29 6 0 0.305074 10.513536 0.034985 30 6 0 -0.814876 10.866027 0.781472 31 6 0 -0.918288 10.434351 2.093906 32 1 0 3.973419 11.838951 6.181905 33 1 0 0.894261 12.578485 3.484089 34 1 0 0.938746 8.021966 5.322166 35 1 0 -2.212147 8.961596 4.133257 36 1 0 -2.730259 7.073848 8.954955 37 1 0 -1.011553 6.805398 10.485891 38 1 0 0.637846 5.765821 11.985165 39 1 0 3.187592 4.944986 8.618550 40 1 0 1.513321 5.968157 7.109502 41 1 0 1.956660 8.704970 2.401951 42 1 0 0.423528 10.831964 -0.994568 43 1 0 -1.610082 11.470660 0.359299 44 1 0 -0.937396 11.094345 4.812124 45 1 0 -0.271783 10.114861 6.132312 46 1 0 -0.462218 6.499208 3.630911 47 1 0 -2.238218 6.494032 3.634443 48 1 0 -1.357251 7.412224 2.401475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904954 0.000000 3 F 8.716576 5.423006 0.000000 4 O 4.647730 4.245410 4.789479 0.000000 5 N 5.432240 3.917557 5.615064 2.836754 0.000000 6 N 5.892265 5.215984 6.255347 3.095501 1.350074 7 N 7.619630 5.391243 5.667737 4.469882 2.191958 8 N 2.556685 5.269112 7.423787 2.780993 4.364515 9 N 9.351767 12.709504 13.192561 9.045907 10.164402 10 C 7.179306 5.892294 6.231652 4.055133 2.080876 11 C 6.600833 4.081018 5.237265 3.779209 1.347529 12 C 4.085336 3.020695 5.826406 2.423335 1.443765 13 C 4.035198 2.888580 4.880705 1.401375 2.498482 14 C 2.846641 3.006413 5.880133 2.437987 3.846425 15 C 3.718461 3.812591 5.602807 2.952761 5.054456 16 C 1.739502 4.226129 7.166576 2.939995 4.253783 17 C 1.715741 6.329961 9.535950 4.994549 5.905664 18 C 2.544207 6.351174 8.793601 4.094413 5.323545 19 C 8.192167 11.591015 12.288643 8.010166 9.161938 20 C 3.984198 7.639251 9.498590 4.775622 6.034426 21 C 4.702323 8.726557 10.852148 6.095939 7.023089 22 C 6.076493 9.955638 11.653822 6.985223 7.935980 23 C 6.767325 10.230127 11.244421 6.794713 7.990915 24 C 6.296784 9.323854 9.943075 5.638871 7.134530 25 C 4.981317 8.001938 9.000289 4.500047 6.109465 26 C 5.261384 2.376906 3.625450 2.355156 3.032493 27 C 6.423526 3.626472 2.347800 2.643873 3.670673 28 C 7.592347 4.081060 1.341946 4.029774 4.695369 29 C 7.833876 3.618050 2.350532 4.942733 5.176427 30 C 6.916996 2.344369 3.608291 4.794494 4.743049 31 C 5.596588 1.356076 4.067207 3.683610 3.709701 32 H 7.954144 6.967324 6.899051 4.785164 3.122794 33 H 6.805252 3.486010 4.993095 4.257247 2.137747 34 H 4.132636 4.786527 5.737777 0.975651 3.188826 35 H 2.838790 2.285929 6.226477 3.355584 4.123835 36 H 2.450940 7.239201 10.615417 6.058681 6.829302 37 H 4.426879 8.730638 11.375180 6.593671 7.266803 38 H 6.775044 10.816459 12.700638 8.005595 8.781858 39 H 7.122225 9.768518 9.788520 5.828404 7.467991 40 H 4.922744 7.384216 7.993393 3.652576 5.616496 41 H 6.564161 4.514703 2.592002 2.242780 3.770280 42 H 8.867576 4.506204 2.593011 5.986468 6.146210 43 H 7.354503 2.554325 4.508663 5.764030 5.476021 44 H 4.163873 2.314253 6.132264 3.359782 2.074633 45 H 3.480874 3.835699 6.773944 2.735839 2.038930 46 H 4.215814 4.653072 5.478100 2.613253 5.170128 47 H 3.470427 4.394495 6.577892 3.936991 5.960073 48 H 4.611430 3.475451 4.884357 3.350805 5.266332 6 7 8 9 10 6 N 0.000000 7 N 2.263927 0.000000 8 N 4.409580 6.406977 0.000000 9 N 9.159741 11.225286 7.634761 0.000000 10 C 1.321496 1.358091 5.699485 9.909440 0.000000 11 C 2.204738 1.319926 5.655266 11.322033 2.084720 12 C 2.427744 3.601760 3.378492 10.063156 3.467296 13 C 3.305745 4.411562 2.978576 10.030118 4.294189 14 C 4.601793 5.898843 2.479962 10.056611 5.722492 15 C 5.736695 6.932345 3.173145 10.363198 6.779934 16 C 4.681343 6.415750 1.303885 8.895478 5.954807 17 C 5.979753 8.013018 2.306448 7.761648 7.296556 18 C 5.196381 7.335431 1.378387 6.864381 6.498185 19 C 8.221027 10.348095 6.488967 1.162686 9.056842 20 C 5.585482 7.827281 2.462593 5.394827 6.797791 21 C 6.485692 8.745801 3.731824 4.832669 7.653139 22 C 7.216323 9.466148 4.877184 3.510052 8.270938 23 C 7.159698 9.357580 5.091053 2.592501 8.117219 24 C 6.349486 8.499568 4.251840 3.513057 7.308751 25 C 5.512561 7.696960 2.870817 4.835924 6.609635 26 C 4.061583 4.396023 4.436533 11.371284 4.692224 27 C 4.444958 4.492925 5.196910 11.546209 4.820948 28 C 5.540685 5.088420 6.546506 12.862587 5.686638 29 C 6.233672 5.569368 7.218139 13.948991 6.370452 30 C 5.967344 5.487010 6.696518 13.814823 6.273060 31 C 4.950030 4.922599 5.370138 12.591706 5.485031 32 H 2.100008 2.149926 6.310682 9.593708 1.081599 33 H 3.233521 2.147045 6.159920 12.273144 3.144869 34 H 3.196255 4.961221 1.948238 8.181682 4.320925 35 H 5.083331 6.149396 3.323130 10.952257 6.148058 36 H 6.845888 8.901728 3.349731 7.715173 8.146571 37 H 6.841055 9.063410 4.071490 5.636359 8.035948 38 H 8.040798 10.273189 5.836137 3.489308 9.063239 39 H 6.623954 8.651339 4.892557 3.495321 7.460190 40 H 5.115488 7.187324 2.522865 5.651181 6.188928 41 H 4.224863 4.530551 4.941340 10.740997 4.604432 42 H 7.184413 6.300081 8.291581 14.951908 7.201406 43 H 6.762717 6.169002 7.455320 14.724660 7.045886 44 H 3.255111 3.966802 4.099989 10.999972 4.116990 45 H 2.502593 4.183021 2.765056 9.244055 3.735751 46 H 5.630521 6.945571 2.992252 9.638101 6.652326 47 H 6.629964 7.923966 3.467498 10.533471 7.737296 48 H 6.094518 6.953693 4.181251 11.328304 6.997429 11 12 13 14 15 11 C 0.000000 12 C 2.526970 0.000000 13 C 3.379293 1.554490 0.000000 14 C 4.800554 2.546698 1.566640 0.000000 15 C 5.892324 3.919731 2.562528 1.534353 0.000000 16 C 5.447486 2.969359 2.523786 1.504030 2.481532 17 C 7.206016 4.787579 4.820685 3.915368 4.675222 18 C 6.660529 4.388108 4.276820 3.672018 4.348293 19 C 10.358820 8.984122 8.945056 8.925012 9.262238 20 C 7.370472 5.371501 5.292238 4.935439 5.478636 21 C 8.355423 6.410785 6.535106 6.147714 6.770586 22 C 9.234032 7.493970 7.603980 7.346338 7.885079 23 C 9.239615 7.692193 7.643453 7.547143 7.933078 24 C 8.356125 6.850098 6.613370 6.601635 6.868992 25 C 7.380532 5.649686 5.356740 5.239291 5.559253 26 C 3.316186 2.517181 1.524921 2.537652 2.999822 27 C 3.716686 3.582802 2.533341 3.623900 3.667905 28 C 4.391776 4.724901 3.809160 4.772090 4.662077 29 C 4.720263 5.084925 4.352901 5.125903 5.100731 30 C 4.405360 4.397888 3.851237 4.424009 4.641581 31 C 3.710570 3.113902 2.564691 3.126521 3.619531 32 H 3.128935 4.453154 5.221471 6.623684 7.629551 33 H 1.081165 2.865429 3.577852 4.880582 5.914779 34 H 4.333095 2.645595 1.924029 2.496202 3.096188 35 H 4.931177 2.743176 2.169670 1.093837 2.155542 36 H 8.125964 5.745958 5.879973 4.951655 5.674391 37 H 8.594979 6.557115 6.822452 6.312683 7.049905 38 H 10.069436 8.353564 8.564947 8.277976 8.865364 39 H 8.607739 7.311003 6.957464 7.078505 7.210157 40 H 6.833617 5.164033 4.641174 4.613930 4.784599 41 H 3.981640 3.819022 2.722638 3.864006 3.820913 42 H 5.553650 6.132874 5.436728 6.177107 6.065326 43 H 5.063779 5.079062 4.700327 5.098232 5.354079 44 H 2.736735 1.091631 2.188454 2.824535 4.233852 45 H 3.304708 1.091567 2.178211 2.725749 4.172029 46 H 6.057265 4.220087 2.781313 2.168092 1.092231 47 H 6.849713 4.715018 3.515426 2.173397 1.093223 48 H 5.880518 4.242872 2.829169 2.174515 1.092734 16 17 18 19 20 16 C 0.000000 17 C 2.434059 0.000000 18 C 2.229553 1.371782 0.000000 19 C 7.741932 6.612988 5.701712 0.000000 20 C 3.596862 2.536021 1.469689 4.232148 0.000000 21 C 4.722928 3.030913 2.503319 3.718848 1.402553 22 C 5.979218 4.408043 3.774828 2.452897 2.424595 23 C 6.328366 5.208371 4.271914 1.429817 2.802334 24 C 5.543719 4.942990 3.763989 2.454104 2.424420 25 C 4.159952 3.762518 2.486174 3.720717 1.401898 26 C 3.865459 6.248513 5.763339 10.314118 6.775110 27 C 4.875681 7.243400 6.564533 10.553861 7.385972 28 C 6.130567 8.535643 7.917303 11.890707 8.766148 29 C 6.579010 8.991003 8.560622 12.937409 9.560406 30 C 5.872762 8.217137 7.969562 12.752545 9.104703 31 C 4.530525 6.854844 6.616098 11.509048 7.774884 32 H 6.732712 7.881582 6.996145 8.834252 7.082555 33 H 5.738196 7.638171 7.222454 11.281285 8.078623 34 H 2.456385 4.208212 3.193635 7.119494 3.801510 35 H 2.118831 4.260549 4.331867 9.807023 5.702883 36 H 3.493116 1.080434 2.214508 6.606720 2.938823 37 H 4.828981 2.744699 2.729504 4.584522 2.162154 38 H 6.867951 5.073131 4.649783 2.672763 3.408478 39 H 6.186087 5.882104 4.633845 2.675358 3.408085 40 H 3.779352 4.031107 2.684847 4.595674 2.150790 41 H 4.893443 7.143067 6.287757 9.791679 6.922729 42 H 7.643616 10.057896 9.637329 13.955981 10.631089 43 H 6.516648 8.774749 8.668979 13.644224 9.878800 44 H 3.395027 5.153112 5.022444 9.905207 6.144483 45 H 2.546531 3.916677 3.536402 8.150904 4.488729 46 H 2.767619 4.804125 4.193087 8.574381 5.087659 47 H 2.691711 4.484234 4.393310 9.424487 5.576417 48 H 3.436148 5.708225 5.405054 10.243174 6.527810 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.412145 1.402307 0.000000 24 C 2.788138 2.425597 1.401299 0.000000 25 C 2.414050 2.788870 2.412595 1.386261 0.000000 26 C 8.044920 9.089581 9.051125 7.945029 6.732038 27 C 8.714932 9.626572 9.389049 8.170115 7.082282 28 C 10.098347 11.010640 10.749414 9.508784 8.444617 29 C 10.856060 11.868090 11.733515 10.547509 9.401985 30 C 10.334825 11.446434 11.474358 10.382702 9.148834 31 C 8.979624 10.114634 10.203157 9.163394 7.898431 32 H 7.841721 8.290823 8.036500 7.287744 6.781018 33 H 9.094590 10.055873 10.113570 9.208850 8.154591 34 H 5.126418 6.018944 5.867333 4.751843 3.563962 35 H 6.803681 8.074392 8.405848 7.548029 6.172405 36 H 2.933571 4.253079 5.274578 5.284309 4.287669 37 H 1.085300 2.133755 3.390462 3.873165 3.402394 38 H 2.148288 1.084743 2.157328 3.407499 3.873574 39 H 3.872931 3.407824 2.156602 1.084805 2.148836 40 H 3.395503 3.873055 3.396344 2.144229 1.084207 41 H 8.269211 9.066224 8.697514 7.427117 6.440559 42 H 11.933658 12.934824 12.771627 11.565122 10.441187 43 H 11.062349 12.226198 12.337388 11.291681 10.025142 44 H 7.106286 8.266721 8.584762 7.808665 6.571357 45 H 5.425258 6.531491 6.839483 6.123048 4.929667 46 H 6.445911 7.431327 7.308432 6.148034 4.918544 47 H 6.776954 7.930199 8.081551 7.112342 5.801757 48 H 7.834044 8.936131 8.936236 7.821609 6.539741 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410473 1.386916 0.000000 29 C 2.828111 2.429927 1.386683 0.000000 30 C 2.445350 2.787397 2.384069 1.391324 0.000000 31 C 1.396558 2.381163 2.725286 2.396256 1.385468 32 H 5.668341 5.665706 6.507932 7.279980 7.282790 33 H 3.139128 3.621652 4.036764 4.062939 3.627368 34 H 3.197148 3.610213 4.995922 5.879094 5.637533 35 H 2.761900 4.040571 4.998640 5.053786 4.100450 36 H 7.302202 8.319274 9.606179 10.030483 9.211685 37 H 8.342462 9.153422 10.523474 11.167150 10.521556 38 H 10.066599 10.648914 12.035096 12.863061 12.395372 39 H 8.172352 8.213403 9.498544 10.629922 10.606520 40 H 5.914928 6.149305 7.488940 8.495242 8.333883 41 H 2.146518 1.082760 2.149166 3.406050 3.870082 42 H 3.912048 3.405764 2.147636 1.084161 2.165438 43 H 3.412320 3.871350 3.382294 2.165431 1.084511 44 H 2.730648 3.976161 4.913899 4.970124 4.038972 45 H 3.461922 4.492414 5.717559 6.137516 5.430533 46 H 3.323303 3.655726 4.738585 5.443735 5.226163 47 H 4.009940 4.729995 5.643875 5.964968 5.411071 48 H 2.667371 3.193205 3.931759 4.240488 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.527897 0.000000 33 H 3.132931 4.160088 0.000000 34 H 4.437324 4.951542 4.913489 0.000000 35 H 2.828786 7.123016 4.811764 3.496360 0.000000 36 H 7.851765 8.679592 8.565545 5.249541 5.203922 37 H 9.143490 8.289204 9.272858 5.652235 6.815173 38 H 11.047793 9.038074 10.897084 7.041043 8.943595 39 H 9.463739 7.354014 9.481158 5.038974 8.087533 40 H 7.142536 6.432631 7.564608 2.782595 5.630082 41 H 3.369122 5.308220 4.159788 3.167065 4.521308 42 H 3.390758 8.069542 4.830144 6.932724 6.061324 43 H 2.135737 8.075510 4.154915 6.558968 4.571722 44 H 2.797261 5.152363 2.705794 3.635872 2.575746 45 H 4.102288 4.582213 3.800287 2.549887 3.015171 46 H 4.249204 7.395627 6.230506 2.672421 3.062344 47 H 4.431883 8.581501 6.845115 3.908464 2.517611 48 H 3.069290 7.893263 5.738607 3.764814 2.475978 36 37 38 39 40 36 H 0.000000 37 H 2.317278 0.000000 38 H 4.715637 2.459483 0.000000 39 H 6.298109 4.957914 4.302217 0.000000 40 H 4.757754 4.298368 4.957770 2.475336 0.000000 41 H 8.220075 8.818659 10.110185 7.368770 5.463308 42 H 11.093368 12.250454 13.935035 11.606403 9.514211 43 H 9.719673 11.165606 13.143786 11.567943 9.251942 44 H 6.044981 7.112819 9.073426 8.325804 6.128765 45 H 4.822778 5.518465 7.348296 6.698975 4.619161 46 H 5.815468 6.883769 8.458224 6.372853 4.035513 47 H 5.374583 6.967353 8.862087 7.528631 5.140684 48 H 6.704308 8.114525 9.926639 8.086710 5.700090 41 42 43 44 45 41 H 0.000000 42 H 4.290797 0.000000 43 H 4.954101 2.525165 0.000000 44 H 4.460225 5.969810 4.519045 0.000000 45 H 4.568298 7.196535 6.079220 1.773506 0.000000 46 H 3.496670 6.399404 6.061053 4.768264 4.400707 47 H 4.899417 6.879701 5.990655 4.923611 4.818363 48 H 3.557134 5.137987 4.550308 4.421031 4.733036 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773751 1.771832 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0721968 0.0654493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2728376182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000332 -0.000003 0.000058 Rot= 1.000000 0.000002 -0.000004 0.000008 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3174 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001296 -0.000008205 -0.000001223 2 9 0.000002009 0.000000259 -0.000001837 3 9 0.000005226 0.000000253 -0.000002652 4 8 0.000001386 -0.000004594 -0.000003012 5 7 -0.000005796 0.000010641 -0.000002035 6 7 0.000006083 0.000001273 0.000001789 7 7 0.000002331 0.000001368 0.000002417 8 7 -0.000008734 0.000000331 -0.000003764 9 7 -0.000003463 0.000005125 -0.000001760 10 6 -0.000000758 -0.000001894 0.000002590 11 6 -0.000004898 -0.000009399 0.000004860 12 6 -0.000001613 -0.000012692 -0.000003604 13 6 -0.000006725 0.000012160 -0.000002881 14 6 0.000005674 -0.000002790 0.000002626 15 6 0.000002002 0.000002110 0.000003308 16 6 0.000015517 -0.000000334 0.000000205 17 6 -0.000000394 0.000005226 -0.000000017 18 6 0.000000259 -0.000004854 0.000002370 19 6 0.000006572 -0.000010557 0.000003917 20 6 0.000001815 -0.000001127 -0.000000559 21 6 0.000000196 -0.000001900 -0.000007025 22 6 0.000003961 -0.000001602 -0.000004358 23 6 -0.000005217 0.000004794 0.000000029 24 6 -0.000001861 0.000001365 0.000002278 25 6 -0.000004526 0.000002525 0.000002910 26 6 0.000001535 -0.000002478 0.000001399 27 6 0.000003403 -0.000000590 -0.000000859 28 6 -0.000009269 0.000002400 0.000007836 29 6 0.000006024 0.000001421 -0.000003525 30 6 0.000001666 -0.000000904 0.000000744 31 6 -0.000004807 0.000000678 0.000002918 32 1 -0.000000062 0.000002114 0.000000998 33 1 -0.000000995 0.000002316 -0.000000360 34 1 -0.000003532 0.000002759 0.000001164 35 1 0.000000193 0.000003092 -0.000002323 36 1 -0.000000285 -0.000000119 -0.000000018 37 1 -0.000001614 -0.000001114 0.000000234 38 1 -0.000000279 -0.000001029 -0.000000200 39 1 -0.000000036 0.000000237 0.000000726 40 1 0.000000293 -0.000000196 -0.000000790 41 1 0.000000311 0.000001740 -0.000000761 42 1 -0.000000033 0.000000785 0.000001321 43 1 -0.000000073 0.000000180 -0.000000333 44 1 -0.000001765 0.000002444 -0.000002607 45 1 0.000001156 0.000000481 0.000002418 46 1 0.000000085 0.000000497 -0.000000900 47 1 -0.000000716 -0.000002234 -0.000000757 48 1 0.000001050 0.000000037 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015517 RMS 0.000003809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008303 RMS 0.000001964 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.28D-08 DEPred=-1.64D-08 R= 7.83D-01 Trust test= 7.83D-01 RLast= 9.99D-04 DXMaxT set to 1.16D-01 ITU= 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00282 0.00322 0.00757 0.00926 Eigenvalues --- 0.00984 0.01138 0.01299 0.01601 0.01615 Eigenvalues --- 0.01791 0.01871 0.01997 0.02049 0.02067 Eigenvalues --- 0.02129 0.02138 0.02172 0.02173 0.02174 Eigenvalues --- 0.02177 0.02203 0.02206 0.02209 0.02228 Eigenvalues --- 0.02233 0.02253 0.02258 0.02260 0.02264 Eigenvalues --- 0.02350 0.02449 0.02496 0.02532 0.03081 Eigenvalues --- 0.04327 0.04415 0.04622 0.05057 0.05446 Eigenvalues --- 0.05535 0.05617 0.05728 0.05968 0.06441 Eigenvalues --- 0.06967 0.08108 0.08289 0.09603 0.12695 Eigenvalues --- 0.15143 0.15759 0.15942 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16021 0.16025 0.16106 0.16752 0.17131 Eigenvalues --- 0.18573 0.19011 0.20314 0.22030 0.22280 Eigenvalues --- 0.22372 0.22950 0.23145 0.23506 0.23590 Eigenvalues --- 0.23983 0.24479 0.24719 0.24903 0.24993 Eigenvalues --- 0.24995 0.25034 0.25139 0.25834 0.25943 Eigenvalues --- 0.26325 0.27637 0.28933 0.29452 0.30253 Eigenvalues --- 0.30705 0.31907 0.33314 0.34406 0.34512 Eigenvalues --- 0.34530 0.34581 0.34786 0.34848 0.35338 Eigenvalues --- 0.35415 0.35427 0.35450 0.35490 0.35506 Eigenvalues --- 0.35662 0.35826 0.35854 0.35965 0.36174 Eigenvalues --- 0.37896 0.38992 0.41208 0.41651 0.42338 Eigenvalues --- 0.42957 0.43180 0.45367 0.45475 0.46502 Eigenvalues --- 0.46612 0.46825 0.46860 0.47026 0.47488 Eigenvalues --- 0.47623 0.48014 0.48780 0.50030 0.52445 Eigenvalues --- 0.52624 0.53521 0.54069 0.56424 0.59343 Eigenvalues --- 0.63454 0.65034 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.75536325D-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: 1.00733 -0.00733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022165 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28718 0.00000 0.00000 0.00001 0.00001 3.28720 R2 3.24228 -0.00000 -0.00000 -0.00001 -0.00001 3.24227 R3 2.56261 -0.00000 -0.00000 -0.00001 -0.00001 2.56260 R4 2.53591 0.00001 0.00000 0.00001 0.00001 2.53592 R5 2.64821 -0.00000 0.00000 0.00000 0.00000 2.64821 R6 1.84371 0.00000 -0.00000 -0.00000 -0.00000 1.84371 R7 2.55127 0.00001 0.00000 0.00002 0.00002 2.55129 R8 2.54646 -0.00001 -0.00000 -0.00001 -0.00001 2.54645 R9 2.72832 0.00000 0.00000 0.00001 0.00001 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49430 0.00000 0.00000 0.00001 0.00001 2.49431 R13 2.46398 -0.00001 -0.00000 -0.00001 -0.00001 2.46397 R14 2.60477 0.00000 0.00000 0.00001 0.00001 2.60478 R15 2.19716 -0.00001 0.00000 -0.00000 -0.00000 2.19716 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R18 2.93756 -0.00001 -0.00000 -0.00001 -0.00001 2.93755 R19 2.06288 0.00000 -0.00000 0.00001 0.00001 2.06289 R20 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R21 2.96052 -0.00001 0.00000 -0.00000 -0.00000 2.96052 R22 2.88168 -0.00000 -0.00000 -0.00002 -0.00002 2.88167 R23 2.89951 -0.00000 -0.00000 -0.00001 -0.00001 2.89950 R24 2.84220 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06705 0.00000 -0.00000 0.00000 0.00000 2.06705 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R27 2.06589 0.00000 0.00000 0.00001 0.00001 2.06590 R28 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R29 2.59229 -0.00000 -0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04173 R31 2.77731 -0.00000 0.00000 -0.00000 -0.00000 2.77731 R32 2.70196 0.00001 -0.00000 0.00001 0.00001 2.70197 R33 2.65044 -0.00001 -0.00000 -0.00001 -0.00001 2.65043 R34 2.64920 -0.00001 -0.00000 -0.00001 -0.00001 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 -0.00000 0.00000 0.00000 2.05092 R37 2.64998 -0.00001 -0.00000 -0.00001 -0.00001 2.64997 R38 2.04987 0.00000 -0.00000 -0.00000 -0.00000 2.04987 R39 2.64807 -0.00000 -0.00000 -0.00000 -0.00000 2.64807 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61966 R41 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04886 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63911 0.00000 -0.00000 0.00000 0.00000 2.63911 R45 2.62089 -0.00000 -0.00000 -0.00001 -0.00001 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R50 2.61816 0.00000 0.00000 0.00001 0.00001 2.61816 R51 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 -0.00000 0.00001 0.00001 1.56327 A2 1.86240 -0.00001 -0.00000 -0.00005 -0.00005 1.86235 A3 1.91340 -0.00000 -0.00000 -0.00001 -0.00001 1.91339 A4 2.10557 0.00000 -0.00000 -0.00001 -0.00001 2.10556 A5 2.26363 0.00000 0.00000 0.00002 0.00002 2.26365 A6 1.78572 0.00000 0.00000 0.00001 0.00001 1.78573 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78425 A8 1.96207 0.00000 0.00000 0.00001 0.00001 1.96208 A9 2.01256 -0.00000 -0.00000 -0.00001 -0.00001 2.01255 A10 2.12065 0.00000 0.00000 0.00001 0.00001 2.12066 A11 2.14995 -0.00000 -0.00000 -0.00001 -0.00001 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14604 0.00000 -0.00000 -0.00000 -0.00000 2.14603 A14 2.20827 -0.00000 0.00000 -0.00000 -0.00000 2.20827 A15 1.96924 0.00000 -0.00000 0.00001 0.00001 1.96925 A16 1.90300 -0.00000 -0.00000 -0.00000 -0.00000 1.90300 A17 1.85417 -0.00000 -0.00000 -0.00003 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0.00000 2.09164 A55 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09463 0.00000 -0.00000 0.00000 0.00000 2.09463 A58 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 A59 2.09098 -0.00000 0.00000 -0.00001 -0.00001 2.09097 A60 2.09222 0.00000 -0.00000 0.00000 0.00000 2.09223 A61 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A64 2.08120 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A65 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A66 2.09877 -0.00000 -0.00000 -0.00001 -0.00001 2.09877 A67 2.14176 0.00000 0.00000 0.00000 0.00000 2.14176 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A70 2.08524 0.00000 0.00000 0.00001 0.00001 2.08525 A71 2.10261 -0.00000 -0.00000 -0.00001 -0.00001 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07601 -0.00000 0.00000 -0.00001 -0.00001 2.07601 A74 2.13539 0.00000 -0.00000 0.00001 0.00001 2.13540 A75 2.06348 -0.00000 0.00000 -0.00001 -0.00001 2.06347 A76 2.09849 0.00000 -0.00000 0.00001 0.00001 2.09850 A77 2.12121 0.00000 -0.00000 -0.00000 -0.00000 2.12121 A78 2.08219 0.00000 -0.00000 0.00000 0.00000 2.08219 A79 2.12071 -0.00000 -0.00000 -0.00001 -0.00001 2.12070 A80 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A81 2.08422 0.00000 0.00000 0.00001 0.00001 2.08423 A82 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 A83 2.14744 -0.00000 -0.00000 -0.00001 -0.00001 2.14743 A84 3.14017 -0.00000 -0.00000 -0.00003 -0.00003 3.14014 A85 3.14385 -0.00001 0.00000 -0.00010 -0.00010 3.14375 D1 0.00004 0.00000 -0.00000 0.00008 0.00008 0.00011 D2 3.11734 0.00000 -0.00000 0.00002 0.00002 3.11736 D3 0.00714 -0.00000 0.00000 -0.00007 -0.00007 0.00707 D4 -3.10938 -0.00000 0.00000 -0.00004 -0.00004 -3.10943 D5 1.23086 -0.00000 -0.00000 -0.00013 -0.00013 1.23072 D6 -0.87677 0.00000 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0.00001 0.00001 0.00382 D25 3.13704 -0.00000 -0.00000 -0.00002 -0.00002 3.13702 D26 -0.00726 -0.00000 0.00000 -0.00006 -0.00006 -0.00732 D27 -3.12419 -0.00000 0.00000 -0.00000 -0.00000 -3.12419 D28 0.01309 -0.00000 0.00000 -0.00000 0.00000 0.01309 D29 3.13891 0.00000 -0.00000 0.00002 0.00002 3.13893 D30 0.89599 0.00000 0.00000 -0.00015 -0.00015 0.89584 D31 3.01374 -0.00000 0.00000 -0.00021 -0.00021 3.01354 D32 -1.15588 -0.00000 0.00000 -0.00016 -0.00016 -1.15603 D33 3.02979 0.00000 0.00000 -0.00015 -0.00015 3.02964 D34 -1.13564 -0.00000 0.00000 -0.00020 -0.00020 -1.13584 D35 0.97793 -0.00000 0.00000 -0.00015 -0.00015 0.97777 D36 -1.16590 0.00000 0.00000 -0.00013 -0.00013 -1.16603 D37 0.95186 -0.00000 0.00000 -0.00018 -0.00018 0.95167 D38 3.06542 0.00000 0.00000 -0.00013 -0.00013 3.06529 D39 -1.04507 0.00000 0.00000 -0.00000 -0.00000 -1.04508 D40 1.08478 -0.00000 0.00000 0.00001 0.00001 1.08478 D41 -3.13483 0.00000 0.00000 0.00001 0.00001 -3.13482 D42 3.12353 0.00000 -0.00000 0.00002 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0.00001 0.00001 -0.01181 D80 3.10907 0.00000 0.00000 0.00002 0.00002 3.10909 D81 -3.13019 -0.00000 -0.00000 -0.00001 -0.00001 -3.13020 D82 0.00400 -0.00000 -0.00000 -0.00001 -0.00001 0.00398 D83 0.00874 -0.00000 -0.00000 -0.00001 -0.00001 0.00872 D84 -3.14026 -0.00000 -0.00000 -0.00001 -0.00001 -3.14027 D85 0.00639 -0.00000 -0.00000 -0.00001 -0.00001 0.00638 D86 3.13801 -0.00000 -0.00000 -0.00000 -0.00000 3.13801 D87 -3.11476 -0.00000 -0.00000 -0.00001 -0.00001 -3.11477 D88 0.01687 -0.00000 -0.00000 -0.00001 -0.00001 0.01686 D89 3.14075 0.00000 -0.00000 -0.00000 -0.00000 3.14075 D90 0.00228 0.00000 -0.00000 -0.00000 -0.00000 0.00228 D91 0.00907 0.00000 -0.00000 -0.00001 -0.00001 0.00906 D92 -3.12940 -0.00000 -0.00000 -0.00001 -0.00001 -3.12941 D93 3.13940 -0.00000 0.00000 0.00000 0.00000 3.13940 D94 0.00066 -0.00000 0.00000 0.00001 0.00001 0.00067 D95 -0.00532 -0.00000 0.00000 0.00000 0.00000 -0.00532 D96 3.13913 0.00000 0.00000 0.00001 0.00001 3.13914 D97 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00026 D98 -3.13440 0.00000 -0.00000 0.00000 0.00000 -3.13440 D99 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12638 0.00000 0.00000 0.00002 0.00002 -3.12636 D102 0.01107 0.00000 0.00000 0.00001 0.00001 0.01109 D103 -0.00076 0.00000 -0.00000 0.00001 0.00001 -0.00075 D104 3.13669 -0.00000 0.00000 0.00000 0.00000 3.13669 D105 -0.01317 0.00000 -0.00000 0.00001 0.00001 -0.01317 D106 3.12595 -0.00000 -0.00000 -0.00002 -0.00002 3.12593 D107 -3.13837 0.00000 0.00000 0.00002 0.00002 -3.13835 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 -0.00000 -0.00000 -0.00001 -0.00001 -3.14111 D110 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 -0.00000 -0.00001 -0.00001 0.00467 D112 -3.13714 0.00000 -0.00000 0.00000 0.00000 -3.13714 D113 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D115 0.00028 -0.00000 0.00000 -0.00001 -0.00001 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00030 0.00000 -0.00000 0.00001 0.00001 -0.00029 D118 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14088 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 0.00176 -0.00000 -0.00000 -0.00001 -0.00001 0.00175 D121 3.13894 -0.00000 -0.00000 -0.00003 -0.00003 3.13891 D122 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00364 -0.00000 0.00000 -0.00002 -0.00002 -0.00366 D124 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001228 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-3.690994D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961464 7.976073 6.687855 2 9 0 -2.023156 10.801215 2.789421 3 9 0 2.366767 9.389201 -0.064311 4 8 0 1.086754 8.437110 4.451649 5 7 0 1.114340 11.198149 5.101839 6 7 0 2.091285 10.926362 5.993149 7 7 0 2.730060 12.591191 4.598287 8 7 0 -0.482828 7.381205 6.490117 9 7 0 3.758011 4.203908 11.986447 10 6 0 3.033828 11.786401 5.649216 11 6 0 1.514304 12.187973 4.279591 12 6 0 -0.113825 10.439146 5.102040 13 6 0 -0.055725 9.197618 4.168419 14 6 0 -1.347691 8.334858 4.370472 15 6 0 -1.351838 7.106849 3.450582 16 6 0 -1.466646 7.890347 5.802383 17 6 0 -2.180249 7.281749 8.048507 18 6 0 -0.859562 7.036345 7.770391 19 6 0 2.978074 4.688685 11.273336 20 6 0 0.127384 6.443644 8.683966 21 6 0 -0.104777 6.382129 10.065798 22 6 0 0.823775 5.806221 10.917213 23 6 0 2.016607 5.283037 10.397712 24 6 0 2.263957 5.348211 9.019959 25 6 0 1.326225 5.923493 8.176494 26 6 0 0.056260 9.652086 2.717117 27 6 0 1.174345 9.306736 1.956454 28 6 0 1.280453 9.737490 0.642408 29 6 0 0.305002 10.513603 0.034927 30 6 0 -0.814949 10.866084 0.781416 31 6 0 -0.918374 10.434387 2.093845 32 1 0 3.973472 11.838301 6.182351 33 1 0 0.894684 12.578414 3.484262 34 1 0 0.938644 8.022014 5.322082 35 1 0 -2.212224 8.961585 4.133243 36 1 0 -2.730272 7.073784 8.954908 37 1 0 -1.011680 6.805182 10.485834 38 1 0 0.637790 5.765755 11.985126 39 1 0 3.187811 4.945467 8.618600 40 1 0 1.513475 5.968495 7.109527 41 1 0 1.956561 8.704967 2.401853 42 1 0 0.423462 10.832050 -0.994618 43 1 0 -1.610145 11.470734 0.359249 44 1 0 -0.937336 11.094418 4.812016 45 1 0 -0.271957 10.114815 6.132245 46 1 0 -0.462320 6.499199 3.630808 47 1 0 -2.238321 6.494053 3.634359 48 1 0 -1.357350 7.412270 2.401413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905063 0.000000 3 F 8.716578 5.423006 0.000000 4 O 4.647714 4.245414 4.789447 0.000000 5 N 5.432255 3.917743 5.615156 2.836696 0.000000 6 N 5.892121 5.216144 6.255524 3.095429 1.350083 7 N 7.619650 5.391574 5.667852 4.469715 2.191959 8 N 2.556678 5.269178 7.423798 2.780985 4.364324 9 N 9.351771 12.709509 13.192558 9.045926 10.163967 10 C 7.179199 5.892546 6.231849 4.054999 2.080889 11 C 6.600935 4.081339 5.237299 3.779071 1.347522 12 C 4.085411 3.020736 5.826398 2.423334 1.443771 13 C 4.035226 2.888588 4.880694 1.401375 2.498489 14 C 2.846622 3.006475 5.880148 2.437944 3.846417 15 C 3.718384 3.812629 5.602823 2.952705 5.054445 16 C 1.739509 4.226204 7.166569 2.939946 4.253681 17 C 1.715737 6.330032 9.535960 4.994553 5.905536 18 C 2.544201 6.351241 8.793616 4.094428 5.323351 19 C 8.192170 11.591037 12.288645 8.010193 9.161550 20 C 3.984191 7.639301 9.498605 4.775647 6.034155 21 C 4.702319 8.726635 10.852194 6.096012 7.022904 22 C 6.076492 9.955701 11.653859 6.985288 7.935735 23 C 6.767323 10.230155 11.244426 6.794738 7.990551 24 C 6.296776 9.323851 9.943045 5.638844 7.134077 25 C 4.981306 8.001943 9.000263 4.500010 6.109042 26 C 5.261410 2.376909 3.625451 2.355140 3.032612 27 C 6.423530 3.626474 2.347799 2.643846 3.670761 28 C 7.592357 4.081055 1.341952 4.029743 4.695492 29 C 7.833921 3.618049 2.350532 4.942711 5.176604 30 C 6.917060 2.344367 3.608289 4.794476 4.743256 31 C 5.596647 1.356072 4.067211 3.683598 3.709890 32 H 7.953973 6.967573 6.899303 4.785036 3.122810 33 H 6.805470 3.486406 4.993044 4.257127 2.137741 34 H 4.132589 4.786501 5.737767 0.975651 3.188606 35 H 2.838774 2.286011 6.226514 3.355550 4.123885 36 H 2.450939 7.239268 10.615427 6.058688 6.829171 37 H 4.426881 8.730758 11.375263 6.593785 7.266741 38 H 6.775043 10.816538 12.700695 8.005684 8.781665 39 H 7.122214 9.768485 9.788454 5.828335 7.467458 40 H 4.922728 7.384190 7.993328 3.652460 5.615995 41 H 6.564150 4.514710 2.591990 2.242761 3.770307 42 H 8.867622 4.506200 2.593014 5.986445 6.146391 43 H 7.354589 2.554324 4.508660 5.764016 5.476247 44 H 4.164127 2.314274 6.132163 3.359776 2.074639 45 H 3.480858 3.835664 6.773972 2.735909 2.038913 46 H 4.215734 4.653116 5.478116 2.613218 5.170098 47 H 3.470325 4.394527 6.577908 3.936948 5.960062 48 H 4.611360 3.475457 4.884373 3.350733 5.266348 6 7 8 9 10 6 N 0.000000 7 N 2.263919 0.000000 8 N 4.409215 6.406686 0.000000 9 N 9.159093 11.224443 7.634760 0.000000 10 C 1.321493 1.358093 5.699099 9.908538 0.000000 11 C 2.204733 1.319930 5.655084 11.321446 2.084727 12 C 2.427749 3.601770 3.378450 10.063019 3.467307 13 C 3.305729 4.411544 2.978600 10.030119 4.294170 14 C 4.601688 5.898841 2.479988 10.056640 5.722416 15 C 5.736587 6.932325 3.173204 10.363330 6.779843 16 C 4.681095 6.415616 1.303879 8.895477 5.954575 17 C 5.979440 8.012823 2.306449 7.761662 7.296238 18 C 5.195991 7.335117 1.378389 6.864387 6.497761 19 C 8.220425 10.347338 6.488967 1.162685 9.056014 20 C 5.584994 7.826815 2.462591 5.394835 6.797218 21 C 6.485307 8.745423 3.731831 4.832667 7.652659 22 C 7.215873 9.465652 4.877188 3.510044 8.270349 23 C 7.159111 9.356894 5.091049 2.592506 8.116446 24 C 6.348792 8.498777 4.251822 3.513072 7.307865 25 C 5.511898 7.696267 2.870796 4.835937 6.608838 26 C 4.061710 4.396174 4.436558 11.371283 4.692379 27 C 4.445095 4.493014 5.196922 11.546209 4.821090 28 C 5.540875 5.088610 6.546522 12.862583 5.686870 29 C 6.233906 5.569698 7.218177 13.948991 6.370773 30 C 5.967578 5.487402 6.696563 13.814821 6.273400 31 C 4.950218 4.922916 5.370180 12.591704 5.485299 32 H 2.100014 2.149925 6.310233 9.592597 1.081600 33 H 3.233519 2.147049 6.159845 12.272658 3.144877 34 H 3.195958 4.960890 1.948211 8.181719 4.320581 35 H 5.083286 6.149511 3.323141 10.952260 6.148075 36 H 6.845567 8.901526 3.349733 7.715194 8.146239 37 H 6.840814 9.063208 4.071515 5.636348 8.035642 38 H 8.040417 10.272759 5.836145 3.489290 9.062722 39 H 6.623177 8.650408 4.892530 3.495344 7.459178 40 H 5.114744 7.186551 2.522824 5.651199 6.188054 41 H 4.224945 4.530493 4.941343 10.741005 4.604466 42 H 7.184665 6.300441 8.291620 14.951907 7.201759 43 H 6.762969 6.169461 7.455377 14.724659 7.046268 44 H 3.255128 3.966837 4.100068 10.999903 4.117024 45 H 2.502572 4.183010 2.764989 9.243978 3.735736 46 H 5.630393 6.945479 2.992324 9.638270 6.652182 47 H 6.629837 7.923955 3.467585 10.533666 7.737193 48 H 6.094464 6.953733 4.181298 11.328432 6.997406 11 12 13 14 15 11 C 0.000000 12 C 2.526979 0.000000 13 C 3.379285 1.554483 0.000000 14 C 4.800601 2.546693 1.566639 0.000000 15 C 5.892355 3.919719 2.562521 1.534347 0.000000 16 C 5.447435 2.969340 2.523786 1.504031 2.481535 17 C 7.205934 4.787581 4.820710 3.915371 4.675229 18 C 6.660345 4.388083 4.276851 3.672037 4.348339 19 C 10.358301 8.984015 8.945069 8.925041 9.262351 20 C 7.370168 5.371444 5.292265 4.935460 5.478709 21 C 8.355204 6.410800 6.535171 6.147741 6.770632 22 C 9.233721 7.493952 7.604033 7.346366 7.885145 23 C 9.239148 7.692096 7.643467 7.547167 7.933179 24 C 8.355562 6.849931 6.613343 6.601651 6.869115 25 C 7.380037 5.649526 5.356711 5.239305 5.559371 26 C 3.316314 2.517191 1.524912 2.537666 2.999824 27 C 3.716727 3.582799 2.533331 3.623907 3.667905 28 C 4.391885 4.724897 3.809145 4.772105 4.662089 29 C 4.720498 5.084938 4.352895 5.125941 5.100764 30 C 4.405682 4.397914 3.851232 4.424053 4.641611 31 C 3.710859 3.113930 2.564687 3.126558 3.619549 32 H 3.128941 4.453168 5.221452 6.623579 7.629426 33 H 1.081167 2.865443 3.577866 4.880715 5.914898 34 H 4.332826 2.645494 1.923994 2.496149 3.096183 35 H 4.931330 2.743180 2.169664 1.093838 2.155536 36 H 8.125882 5.745960 5.879997 4.951656 5.674397 37 H 8.594910 6.557215 6.822560 6.312722 7.049927 38 H 10.069182 8.353585 8.565020 8.278006 8.865416 39 H 8.607062 7.310780 6.957401 7.078513 7.210299 40 H 6.833040 5.163800 4.641093 4.613932 4.784742 41 H 3.981560 3.819017 2.722638 3.864004 3.820906 42 H 5.553894 6.132886 5.436721 6.177147 6.065362 43 H 5.064158 5.079096 4.700325 5.098285 5.354116 44 H 2.736763 1.091634 2.188448 2.824629 4.233914 45 H 3.304699 1.091567 2.178215 2.725674 4.171969 46 H 6.057236 4.220090 2.781333 2.168094 1.092229 47 H 6.849762 4.715011 3.515425 2.173395 1.093226 48 H 5.880586 4.242844 2.829135 2.174501 1.092734 16 17 18 19 20 16 C 0.000000 17 C 2.434070 0.000000 18 C 2.229557 1.371782 0.000000 19 C 7.741931 6.613003 5.701718 0.000000 20 C 3.596860 2.536021 1.469687 4.232157 0.000000 21 C 4.722935 3.030901 2.503316 3.718854 1.402548 22 C 5.979222 4.408040 3.774827 2.452899 2.424595 23 C 6.328362 5.208379 4.271915 1.429822 2.802337 24 C 5.543703 4.943001 3.763986 2.454108 2.424419 25 C 4.159934 3.762526 2.486168 3.720723 1.401893 26 C 3.865466 6.248534 5.763367 10.314127 6.775134 27 C 4.875670 7.243410 6.564550 10.553868 7.385990 28 C 6.130565 8.535656 7.917322 11.890710 8.766165 29 C 6.579039 8.991041 8.560662 12.937419 9.560439 30 C 5.872804 8.217184 7.969609 12.752556 9.104739 31 C 4.530562 6.854885 6.616141 11.509060 7.774917 32 H 6.732429 7.881180 6.995633 8.833230 7.081864 33 H 5.738252 7.638207 7.222382 11.280869 8.078433 34 H 2.456307 4.208192 3.193635 7.119535 3.801534 35 H 2.118836 4.260535 4.331869 9.807028 5.702883 36 H 3.493128 1.080434 2.214506 6.606740 2.938824 37 H 4.829005 2.744673 2.729506 4.584524 2.162153 38 H 6.867959 5.073121 4.649780 2.672761 3.408475 39 H 6.186062 5.882117 4.633839 2.675360 3.408082 40 H 3.779320 4.031118 2.684837 4.595679 2.150784 41 H 4.893419 7.143070 6.287770 9.791692 6.922747 42 H 7.643647 10.057935 9.637370 13.955991 10.631122 43 H 6.516707 8.774811 8.669037 13.644238 9.878844 44 H 3.395154 5.153267 5.022548 9.905176 6.144537 45 H 2.546439 3.916619 3.536351 8.150853 4.488680 46 H 2.767616 4.804137 4.193146 8.574526 5.087754 47 H 2.691737 4.484254 4.393383 9.424654 5.576525 48 H 3.436146 5.708228 5.405094 10.243282 6.527875 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.412144 1.402301 0.000000 24 C 2.788130 2.425586 1.401297 0.000000 25 C 2.414039 2.788861 2.412596 1.386262 0.000000 26 C 8.044977 9.089627 9.051137 7.945003 6.732014 27 C 8.714984 9.626615 9.389057 8.170085 7.082253 28 C 10.098395 11.010679 10.749420 9.508755 8.444592 29 C 10.856121 11.868139 11.733530 10.547491 9.401975 30 C 10.334890 11.446485 11.474375 10.382686 9.148827 31 C 8.979686 10.114683 10.203172 9.163377 7.898419 32 H 7.841115 8.290084 8.035551 7.286682 6.780080 33 H 9.094475 10.055664 10.113210 9.208403 8.154217 34 H 5.126479 6.019005 5.867369 4.751839 3.563942 35 H 6.803685 8.074395 8.405849 7.548024 6.172399 36 H 2.933545 4.253070 5.274591 5.284331 4.287688 37 H 1.085300 2.133755 3.390459 3.873158 3.402385 38 H 2.148289 1.084743 2.157321 3.407489 3.873564 39 H 3.872921 3.407812 2.156598 1.084804 2.148836 40 H 3.395492 3.873046 3.396344 2.144231 1.084208 41 H 8.269265 9.066272 8.697527 7.427088 6.440529 42 H 11.933718 12.934872 12.771642 11.565106 10.441179 43 H 11.062419 12.226254 12.337409 11.291672 10.025143 44 H 7.106409 8.266799 8.584750 7.808582 6.571293 45 H 5.425286 6.531502 6.839430 6.122929 4.929536 46 H 6.445978 7.431417 7.308564 6.148195 4.918699 47 H 6.777015 7.930290 8.081702 7.112534 5.801941 48 H 7.834087 8.936193 8.936331 7.821723 6.539847 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410470 1.386912 0.000000 29 C 2.828114 2.429928 1.386682 0.000000 30 C 2.445350 2.787395 2.384063 1.391323 0.000000 31 C 1.396558 2.381165 2.725285 2.396262 1.385471 32 H 5.668504 5.665875 6.508205 7.280338 7.283150 33 H 3.139246 3.621641 4.036806 4.063137 3.627712 34 H 3.197120 3.610196 4.995903 5.879075 5.637506 35 H 2.761924 4.040593 4.998675 5.053849 4.100518 36 H 7.302222 8.319284 9.606192 10.030519 9.211731 37 H 8.342560 9.153513 10.523561 11.167251 10.521661 38 H 10.066664 10.648977 12.035155 12.863128 12.395440 39 H 8.172293 8.213337 9.498481 10.629872 10.606472 40 H 5.914861 6.149230 7.488876 8.495197 8.333842 41 H 2.146525 1.082760 2.149156 3.406046 3.870079 42 H 3.912050 3.405765 2.147638 1.084161 2.165436 43 H 3.412320 3.871348 3.382288 2.165427 1.084511 44 H 2.730596 3.976083 4.913804 4.970043 4.038917 45 H 3.461928 4.492440 5.717575 6.137524 5.430527 46 H 3.323320 3.655736 4.738600 5.443766 5.226191 47 H 4.009938 4.729994 5.643884 5.964997 5.411093 48 H 2.667346 3.193191 3.931762 4.240511 3.853236 31 32 33 34 35 31 C 0.000000 32 H 6.528171 0.000000 33 H 3.133256 4.160095 0.000000 34 H 4.437293 4.951191 4.913277 0.000000 35 H 2.828840 7.123004 4.812017 3.496299 0.000000 36 H 7.851803 8.679164 8.565584 5.249525 5.203905 37 H 9.143594 8.288788 9.272887 5.652325 6.815188 38 H 11.047860 9.037411 10.896926 7.041120 8.943600 39 H 9.463690 7.352805 9.480598 5.038941 8.087522 40 H 7.142489 6.431630 7.564157 2.782504 5.630070 41 H 3.369127 5.308284 4.159662 3.167068 4.521320 42 H 3.390762 8.069944 4.830342 6.932706 6.061389 43 H 2.135740 8.075915 4.155338 6.558941 4.571801 44 H 2.797222 5.152399 2.705821 3.635813 2.575860 45 H 4.102275 4.582203 3.800287 2.549850 3.015061 46 H 4.249229 7.395447 6.230553 2.672466 3.062344 47 H 4.431893 8.581353 6.845268 3.908475 2.517594 48 H 3.069282 7.893219 5.738751 3.764795 2.475969 36 37 38 39 40 36 H 0.000000 37 H 2.317204 0.000000 38 H 4.715613 2.459480 0.000000 39 H 6.298139 4.957906 4.302206 0.000000 40 H 4.757781 4.298360 4.957761 2.475336 0.000000 41 H 8.220079 8.818752 10.110255 7.368702 5.463223 42 H 11.093407 12.250554 13.935101 11.606354 9.514172 43 H 9.719734 11.165718 13.143859 11.567903 9.251913 44 H 6.045137 7.113036 9.073543 8.325655 6.128631 45 H 4.822719 5.518568 7.348345 6.698815 4.618962 46 H 5.815479 6.883807 8.458298 6.373038 4.035703 47 H 5.374602 6.967363 8.862152 7.528857 5.140912 48 H 6.704312 8.114549 9.926689 8.086843 5.700216 41 42 43 44 45 41 H 0.000000 42 H 4.290791 0.000000 43 H 4.954098 2.525159 0.000000 44 H 4.460157 5.969724 4.519007 0.000000 45 H 4.568347 7.196542 6.079207 1.773516 0.000000 46 H 3.496674 6.399436 6.061086 4.768326 4.400694 47 H 4.899413 6.879734 5.990685 4.923698 4.818293 48 H 3.557115 5.138016 4.550327 4.421045 4.732963 46 47 48 46 H 0.000000 47 H 1.776012 0.000000 48 H 1.773750 1.771832 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0721990 0.0654495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2768974405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000120 -0.000058 0.000055 Rot= 1.000000 0.000002 0.000000 -0.000004 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. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2873 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1103 310. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001210 -0.000000685 -0.000000280 2 9 0.000000617 -0.000001406 0.000000572 3 9 0.000002410 0.000000724 -0.000000727 4 8 0.000002760 -0.000002193 0.000001932 5 7 0.000000435 0.000003191 0.000000323 6 7 0.000000570 -0.000001559 0.000003826 7 7 0.000000051 0.000001365 0.000000611 8 7 -0.000003565 0.000002851 -0.000002812 9 7 -0.000003281 0.000000979 -0.000001935 10 6 -0.000004883 0.000000367 -0.000002215 11 6 -0.000002536 -0.000002948 0.000003154 12 6 0.000000545 -0.000003526 -0.000001631 13 6 -0.000004108 0.000002703 -0.000001782 14 6 0.000005680 0.000002279 0.000000930 15 6 -0.000001798 0.000000131 0.000000835 16 6 0.000002436 -0.000005433 0.000000627 17 6 -0.000000665 -0.000000032 -0.000002353 18 6 0.000001036 -0.000002097 0.000000951 19 6 0.000004692 -0.000001922 0.000003174 20 6 0.000000884 -0.000000295 -0.000001382 21 6 0.000000364 -0.000002047 -0.000001383 22 6 -0.000000863 0.000000099 -0.000003066 23 6 -0.000001430 -0.000000188 -0.000000173 24 6 -0.000002423 0.000001034 0.000000250 25 6 -0.000000068 0.000000762 0.000000663 26 6 0.000000414 0.000000621 -0.000000505 27 6 0.000002334 -0.000000729 0.000000401 28 6 -0.000003885 0.000002505 0.000002424 29 6 0.000003776 0.000000402 -0.000002215 30 6 0.000000937 -0.000000528 0.000001901 31 6 -0.000001178 0.000002599 -0.000000622 32 1 -0.000001062 0.000001007 0.000001020 33 1 0.000000040 0.000001556 -0.000000435 34 1 0.000002621 -0.000001554 0.000002099 35 1 -0.000001018 0.000002354 -0.000000989 36 1 -0.000000558 -0.000000622 -0.000000926 37 1 -0.000000877 -0.000001111 0.000000291 38 1 -0.000000723 -0.000000954 0.000000255 39 1 0.000000696 0.000000018 0.000000010 40 1 0.000000834 -0.000000105 -0.000000144 41 1 0.000000097 0.000001703 0.000000125 42 1 0.000000405 0.000000820 0.000000937 43 1 -0.000000244 0.000000308 0.000000093 44 1 -0.000000887 0.000001084 -0.000000882 45 1 -0.000000888 -0.000000035 0.000001440 46 1 0.000001371 0.000000395 -0.000000317 47 1 0.000001043 -0.000001091 -0.000000860 48 1 0.000001100 -0.000000795 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005680 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007148 RMS 0.000001183 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.40D-09 DEPred=-3.69D-09 R= 9.21D-01 Trust test= 9.21D-01 RLast= 6.99D-04 DXMaxT set to 1.16D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00246 0.00307 0.00333 0.00686 0.00777 Eigenvalues --- 0.00960 0.01143 0.01298 0.01588 0.01612 Eigenvalues --- 0.01791 0.01871 0.02010 0.02054 0.02068 Eigenvalues --- 0.02129 0.02138 0.02172 0.02173 0.02174 Eigenvalues --- 0.02179 0.02204 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02252 0.02257 0.02262 0.02266 Eigenvalues --- 0.02351 0.02454 0.02503 0.02535 0.03085 Eigenvalues --- 0.04343 0.04610 0.04777 0.05059 0.05431 Eigenvalues --- 0.05570 0.05618 0.05940 0.06061 0.06490 Eigenvalues --- 0.06975 0.08247 0.08260 0.09569 0.12730 Eigenvalues --- 0.15581 0.15828 0.15944 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16019 0.16044 0.16291 0.16969 0.17724 Eigenvalues --- 0.18505 0.19119 0.20333 0.22026 0.22290 Eigenvalues --- 0.22369 0.22949 0.23408 0.23499 0.23756 Eigenvalues --- 0.23970 0.24465 0.24714 0.24915 0.24990 Eigenvalues --- 0.24996 0.25033 0.25119 0.25766 0.25899 Eigenvalues --- 0.27154 0.27623 0.28932 0.29432 0.30170 Eigenvalues --- 0.30795 0.32242 0.33469 0.34443 0.34511 Eigenvalues --- 0.34534 0.34577 0.34741 0.34811 0.35337 Eigenvalues --- 0.35414 0.35444 0.35469 0.35491 0.35499 Eigenvalues --- 0.35662 0.35816 0.35843 0.35960 0.36185 Eigenvalues --- 0.38080 0.39032 0.41064 0.41640 0.42334 Eigenvalues --- 0.42929 0.43102 0.45387 0.46087 0.46454 Eigenvalues --- 0.46647 0.46773 0.46878 0.47151 0.47602 Eigenvalues --- 0.47715 0.48009 0.49134 0.50421 0.52248 Eigenvalues --- 0.52589 0.53541 0.54108 0.56329 0.59276 Eigenvalues --- 0.63895 0.65001 1.26345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.08274840D-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: 1.12340 -0.12340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010991 RMS(Int)= 0.00000000 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53592 0.00000 0.00000 0.00001 0.00001 2.53593 R5 2.64821 0.00001 0.00000 0.00001 0.00001 2.64823 R6 1.84371 0.00000 -0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00001 2.55129 R8 2.54645 -0.00000 -0.00000 -0.00001 -0.00001 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46397 -0.00001 -0.00000 -0.00001 -0.00001 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 0.00000 2.60478 R15 2.19716 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93755 -0.00000 -0.00000 -0.00001 -0.00001 2.93753 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06276 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96052 -0.00000 -0.00000 -0.00001 -0.00001 2.96051 R22 2.88167 0.00000 -0.00000 -0.00000 -0.00001 2.88166 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89949 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84220 R25 2.06705 0.00000 0.00000 0.00001 0.00001 2.06706 R26 2.06401 0.00000 -0.00000 -0.00000 -0.00000 2.06401 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59229 0.00000 -0.00000 0.00000 0.00000 2.59229 R30 2.04173 -0.00000 0.00000 0.00000 0.00000 2.04173 R31 2.77731 -0.00000 -0.00000 -0.00000 -0.00000 2.77730 R32 2.70197 0.00000 0.00000 0.00001 0.00001 2.70198 R33 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R39 2.64807 -0.00000 -0.00000 -0.00000 -0.00000 2.64807 R40 2.61966 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R42 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63911 -0.00000 0.00000 -0.00000 -0.00000 2.63911 R45 2.62088 0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56327 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00001 -0.00001 0.00002 0.00001 1.86236 A3 1.91339 0.00000 -0.00000 0.00001 0.00001 1.91340 A4 2.10556 0.00000 -0.00000 0.00000 -0.00000 2.10555 A5 2.26365 -0.00000 0.00000 -0.00001 -0.00001 2.26364 A6 1.78573 -0.00000 0.00000 -0.00001 -0.00001 1.78571 A7 1.78425 -0.00000 0.00000 -0.00001 -0.00001 1.78424 A8 1.96208 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01255 0.00000 -0.00000 0.00001 0.00001 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 -0.00001 -0.00001 2.14993 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14603 0.00000 -0.00000 0.00001 0.00001 2.14604 A14 2.20827 -0.00000 -0.00000 -0.00001 -0.00001 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90300 -0.00000 -0.00000 -0.00001 -0.00001 1.90298 A17 1.85414 0.00000 -0.00000 0.00000 0.00000 1.85414 A18 1.92628 0.00000 -0.00000 -0.00001 -0.00001 1.92628 A19 1.91234 0.00000 0.00000 0.00001 0.00002 1.91236 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92039 0.00000 0.00000 0.00001 0.00001 1.92040 A22 1.92558 0.00000 -0.00001 0.00001 0.00000 1.92559 A23 1.86943 0.00000 -0.00000 0.00001 0.00001 1.86944 A24 1.90875 -0.00000 0.00000 -0.00001 -0.00001 1.90873 A25 1.91381 -0.00000 0.00000 -0.00001 -0.00001 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94514 0.00000 -0.00000 0.00001 0.00001 1.94515 A28 1.92919 0.00000 -0.00000 0.00001 0.00001 1.92920 A29 1.88419 -0.00000 -0.00000 -0.00001 -0.00001 1.88418 A30 1.91137 -0.00000 0.00000 -0.00001 -0.00001 1.91137 A31 1.90330 0.00000 -0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92211 -0.00000 0.00000 -0.00000 -0.00000 1.92211 A34 1.92840 0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93045 0.00000 -0.00000 0.00001 0.00001 1.93045 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 -0.00000 0.00000 -0.00000 1.98138 A40 2.13889 0.00000 -0.00000 -0.00000 -0.00001 2.13888 A41 2.16264 -0.00000 0.00001 0.00000 0.00001 2.16265 A42 1.92834 0.00000 -0.00000 0.00000 0.00000 1.92834 A43 2.10761 -0.00000 0.00000 -0.00000 -0.00000 2.10761 A44 2.24691 0.00000 -0.00000 0.00000 0.00000 2.24691 A45 1.98962 -0.00000 -0.00000 -0.00000 -0.00000 1.98962 A46 2.08831 -0.00000 -0.00000 -0.00000 -0.00000 2.08831 A47 2.20513 0.00000 0.00000 0.00001 0.00001 2.20514 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 0.00000 -0.00000 0.00000 0.00000 2.09311 A50 2.07364 -0.00000 -0.00000 -0.00000 -0.00000 2.07364 A51 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A52 2.09732 0.00000 0.00000 0.00001 0.00001 2.09732 A53 2.07639 -0.00000 -0.00000 -0.00001 -0.00001 2.07639 A54 2.09164 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 -0.00000 -0.00000 -0.00000 2.09052 A57 2.09463 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A59 2.09097 -0.00000 -0.00000 -0.00000 -0.00000 2.09097 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 -0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10853 -0.00000 0.00000 0.00000 0.00000 2.10853 A64 2.08119 0.00000 -0.00000 0.00000 0.00000 2.08120 A65 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09343 A66 2.09877 0.00000 -0.00000 0.00001 0.00001 2.09877 A67 2.14176 -0.00000 0.00000 -0.00001 -0.00001 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00001 2.08526 A71 2.10260 0.00000 -0.00000 0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 -0.00000 -0.00000 -0.00000 2.07178 A73 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 A74 2.13540 0.00000 0.00000 0.00001 0.00001 2.13541 A75 2.06347 -0.00000 -0.00000 -0.00000 -0.00001 2.06347 A76 2.09850 0.00000 0.00000 0.00001 0.00001 2.09850 A77 2.12121 0.00000 -0.00000 -0.00000 -0.00000 2.12121 A78 2.08219 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 0.00000 -0.00000 0.00000 -0.00000 2.12070 A80 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05152 0.00000 -0.00000 0.00001 0.00001 2.05153 A83 2.14743 -0.00000 -0.00000 -0.00000 -0.00000 2.14743 A84 3.14014 -0.00000 -0.00000 -0.00001 -0.00002 3.14013 A85 3.14375 0.00000 -0.00001 0.00003 0.00002 3.14377 D1 0.00011 -0.00000 0.00001 -0.00002 -0.00001 0.00010 D2 3.11736 -0.00000 0.00000 -0.00000 0.00000 3.11736 D3 0.00707 0.00000 -0.00001 0.00002 0.00001 0.00707 D4 -3.10943 -0.00000 -0.00001 -0.00000 -0.00001 -3.10944 D5 1.23072 -0.00000 -0.00002 -0.00003 -0.00005 1.23067 D6 -0.87688 0.00000 -0.00001 -0.00003 -0.00004 -0.87693 D7 -2.97326 -0.00000 -0.00001 -0.00003 -0.00005 -2.97331 D8 0.00297 -0.00000 0.00000 -0.00000 0.00000 0.00297 D9 3.11121 -0.00000 -0.00001 -0.00003 -0.00004 3.11117 D10 -0.00452 0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D11 -3.13807 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D12 -3.10881 0.00000 0.00001 0.00003 0.00004 -3.10877 D13 0.04082 0.00000 0.00001 0.00003 0.00004 0.04087 D14 -1.58460 -0.00000 0.00001 0.00001 0.00001 -1.58459 D15 2.55176 0.00000 0.00001 0.00003 0.00003 2.55179 D16 0.51104 0.00000 0.00001 0.00003 0.00003 0.51108 D17 1.51615 -0.00000 -0.00001 -0.00003 -0.00004 1.51612 D18 -0.63067 0.00000 -0.00001 -0.00001 -0.00002 -0.63069 D19 -2.67139 0.00000 -0.00001 -0.00001 -0.00002 -2.67140 D20 -0.00058 0.00000 -0.00000 0.00000 0.00000 -0.00058 D21 3.13344 -0.00000 -0.00000 -0.00000 -0.00001 3.13344 D22 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D24 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D25 3.13702 0.00000 -0.00000 0.00000 0.00000 3.13702 D26 -0.00732 0.00000 -0.00001 0.00002 0.00002 -0.00731 D27 -3.12419 0.00000 -0.00000 0.00000 0.00000 -3.12419 D28 0.01309 -0.00000 0.00000 -0.00001 -0.00001 0.01308 D29 3.13893 -0.00000 0.00000 -0.00001 -0.00001 3.13892 D30 0.89584 0.00000 -0.00002 0.00007 0.00005 0.89589 D31 3.01354 0.00000 -0.00003 0.00008 0.00005 3.01359 D32 -1.15603 0.00000 -0.00002 0.00006 0.00004 -1.15599 D33 3.02964 -0.00000 -0.00002 0.00005 0.00003 3.02967 D34 -1.13584 0.00000 -0.00003 0.00006 0.00003 -1.13581 D35 0.97777 -0.00000 -0.00002 0.00004 0.00002 0.97779 D36 -1.16603 0.00000 -0.00002 0.00006 0.00004 -1.16599 D37 0.95167 0.00000 -0.00002 0.00007 0.00004 0.95172 D38 3.06529 -0.00000 -0.00002 0.00005 0.00003 3.06532 D39 -1.04508 0.00000 -0.00000 -0.00001 -0.00001 -1.04509 D40 1.08478 -0.00000 0.00000 -0.00001 -0.00001 1.08477 D41 -3.13482 -0.00000 0.00000 -0.00001 -0.00001 -3.13483 D42 3.12355 0.00000 0.00000 -0.00002 -0.00002 3.12353 D43 -1.02977 -0.00000 0.00000 -0.00002 -0.00002 -1.02979 D44 1.03381 -0.00000 0.00000 -0.00002 -0.00002 1.03379 D45 1.01713 0.00000 -0.00000 0.00000 -0.00000 1.01712 D46 -3.13620 0.00000 -0.00000 0.00000 -0.00000 -3.13620 D47 -1.07262 0.00000 -0.00000 -0.00000 -0.00000 -1.07262 D48 -0.01902 0.00000 -0.00000 -0.00001 -0.00001 -0.01903 D49 3.13949 0.00000 -0.00000 -0.00001 -0.00001 3.13948 D50 2.06442 0.00000 -0.00000 0.00000 0.00000 2.06442 D51 -1.06025 0.00000 -0.00000 0.00001 0.00000 -1.06024 D52 -2.11537 -0.00000 0.00000 -0.00002 -0.00002 -2.11539 D53 1.04315 -0.00000 0.00000 -0.00002 -0.00001 1.04313 D54 1.00322 0.00000 0.00000 -0.00001 -0.00001 1.00321 D55 3.09959 -0.00000 0.00001 -0.00002 -0.00001 3.09958 D56 -1.09081 0.00000 0.00000 -0.00001 -0.00001 -1.09082 D57 -1.13690 -0.00000 0.00000 -0.00002 -0.00002 -1.13692 D58 0.95947 -0.00000 0.00001 -0.00003 -0.00002 0.95945 D59 3.05225 -0.00000 0.00000 -0.00002 -0.00002 3.05223 D60 3.08163 -0.00000 0.00000 -0.00002 -0.00002 3.08161 D61 -1.10519 -0.00000 0.00000 -0.00002 -0.00002 -1.10521 D62 0.98759 0.00000 0.00000 -0.00002 -0.00001 0.98758 D63 2.35671 -0.00000 0.00001 0.00004 0.00006 2.35677 D64 -0.81178 0.00000 0.00001 0.00007 0.00007 -0.81171 D65 -1.77689 0.00000 0.00001 0.00005 0.00006 -1.77682 D66 1.33781 0.00000 0.00001 0.00007 0.00008 1.33789 D67 0.29636 0.00000 0.00001 0.00005 0.00006 0.29642 D68 -2.87213 0.00000 0.00001 0.00007 0.00008 -2.87205 D69 -0.01274 0.00000 0.00001 -0.00001 -0.00000 -0.01274 D70 -3.13733 -0.00000 0.00000 -0.00001 -0.00000 -3.13733 D71 3.10120 0.00000 0.00000 0.00002 0.00002 3.10122 D72 -0.02339 0.00000 0.00000 0.00001 0.00001 -0.02337 D73 2.86473 0.00000 0.00001 0.00011 0.00013 2.86485 D74 -0.27960 0.00000 0.00001 0.00011 0.00012 -0.27947 D75 -0.29474 0.00000 0.00002 0.00012 0.00013 -0.29461 D76 2.84412 0.00000 0.00002 0.00011 0.00013 2.84425 D77 3.12708 -0.00000 0.00000 0.00000 0.00000 3.12708 D78 -0.03520 -0.00000 0.00000 0.00001 0.00001 -0.03519 D79 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0.00027 -0.00000 -0.00000 -0.00001 -0.00001 0.00027 D116 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00028 D118 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14087 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 -0.00000 0.00000 -0.00000 0.00175 D121 3.13891 0.00000 -0.00000 0.00000 0.00000 3.13891 D122 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00366 0.00000 -0.00000 0.00000 -0.00000 -0.00366 D124 3.14038 -0.00000 0.00000 -0.00001 -0.00001 3.14038 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000641 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-1.049155D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961489 7.976030 6.687839 2 9 0 -2.023118 10.801224 2.789491 3 9 0 2.366745 9.389202 -0.064326 4 8 0 1.086762 8.437045 4.451655 5 7 0 1.114377 11.198128 5.101809 6 7 0 2.091369 10.926338 5.993071 7 7 0 2.730083 12.591144 4.598141 8 7 0 -0.482838 7.381224 6.490139 9 7 0 3.758002 4.203961 11.986488 10 6 0 3.033897 11.786362 5.649064 11 6 0 1.514304 12.187931 4.279523 12 6 0 -0.113780 10.439112 5.102057 13 6 0 -0.055703 9.197593 4.168433 14 6 0 -1.347692 8.334873 4.370488 15 6 0 -1.351899 7.106876 3.450585 16 6 0 -1.466652 7.890340 5.802390 17 6 0 -2.180286 7.281705 8.048493 18 6 0 -0.859587 7.036336 7.770401 19 6 0 2.978079 4.688738 11.273364 20 6 0 0.127364 6.443650 8.683981 21 6 0 -0.104880 6.381969 10.065789 22 6 0 0.823681 5.806080 10.917207 23 6 0 2.016602 5.283076 10.397735 24 6 0 2.264031 5.348413 9.020004 25 6 0 1.326292 5.923677 8.176537 26 6 0 0.056279 9.652074 2.717138 27 6 0 1.174351 9.306720 1.956456 28 6 0 1.280443 9.737496 0.642417 29 6 0 0.305002 10.513636 0.034959 30 6 0 -0.814936 10.866117 0.781469 31 6 0 -0.918352 10.434399 2.093893 32 1 0 3.973573 11.838266 6.182143 33 1 0 0.894647 12.578371 3.484221 34 1 0 0.938668 8.021977 5.322106 35 1 0 -2.212204 8.961640 4.133276 36 1 0 -2.730320 7.073729 8.954885 37 1 0 -1.011858 6.804872 10.485815 38 1 0 0.637628 5.765484 11.985104 39 1 0 3.187953 4.945806 8.618664 40 1 0 1.513609 5.968802 7.109586 41 1 0 1.956566 8.704935 2.401830 42 1 0 0.423449 10.832098 -0.994582 43 1 0 -1.610133 11.470780 0.359322 44 1 0 -0.937298 11.094385 4.812047 45 1 0 -0.271878 10.114794 6.132273 46 1 0 -0.462394 6.499198 3.630785 47 1 0 -2.238395 6.494101 3.634374 48 1 0 -1.357422 7.412305 2.401417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905035 0.000000 3 F 8.716585 5.423004 0.000000 4 O 4.647729 4.245407 4.789472 0.000000 5 N 5.432319 3.917681 5.615121 2.836731 0.000000 6 N 5.892231 5.216089 6.255451 3.095444 1.350086 7 N 7.619717 5.391470 5.667720 4.469731 2.191957 8 N 2.556676 5.269123 7.423820 2.780975 4.364323 9 N 9.351778 12.709444 13.192589 9.045896 10.163952 10 C 7.179299 5.892458 6.231717 4.055003 2.080881 11 C 6.600971 4.081239 5.237228 3.779095 1.347518 12 C 4.085453 3.020705 5.826390 2.423344 1.443771 13 C 4.035247 2.888570 4.880698 1.401382 2.498483 14 C 2.846616 3.006433 5.880155 2.437948 3.846407 15 C 3.718336 3.812582 5.602849 2.952720 5.054444 16 C 1.739512 4.226164 7.166580 2.939948 4.253703 17 C 1.715735 6.329993 9.535977 4.994563 5.905601 18 C 2.544202 6.351193 8.793642 4.094428 5.323386 19 C 8.192179 11.590969 12.288665 8.010156 9.161530 20 C 3.984192 7.639243 9.498630 4.775631 6.034170 21 C 4.702319 8.726624 10.852262 6.096052 7.023039 22 C 6.076492 9.955677 11.653920 6.985310 7.935839 23 C 6.767328 10.230087 11.244447 6.794703 7.990537 24 C 6.296779 9.323738 9.943017 5.638744 7.133942 25 C 4.981310 8.001829 9.000234 4.499904 6.108903 26 C 5.261417 2.376904 3.625451 2.355151 3.032575 27 C 6.423542 3.626472 2.347800 2.643866 3.670731 28 C 7.592357 4.081049 1.341956 4.029762 4.695445 29 C 7.833914 3.618052 2.350531 4.942730 5.176542 30 C 6.917043 2.344369 3.608288 4.794487 4.743186 31 C 5.596635 1.356070 4.067211 3.683605 3.709829 32 H 7.954098 6.967485 6.899144 4.785036 3.122803 33 H 6.805475 3.486296 4.993001 4.257160 2.137742 34 H 4.132622 4.786495 5.737800 0.975653 3.188627 35 H 2.838775 2.285953 6.226512 3.355554 4.123843 36 H 2.450936 7.239229 10.615444 6.058699 6.829243 37 H 4.426884 8.730801 11.375376 6.593882 7.266987 38 H 6.775041 10.816540 12.700784 8.005736 8.781837 39 H 7.122218 9.768338 9.788384 5.828183 7.467230 40 H 4.922737 7.384034 7.993246 3.652263 5.615729 41 H 6.564179 4.514709 2.591986 2.242790 3.770302 42 H 8.867610 4.506202 2.593014 5.986464 6.146327 43 H 7.354561 2.554327 4.508659 5.764025 5.476174 44 H 4.164143 2.314235 6.132157 3.359785 2.074631 45 H 3.480944 3.835651 6.773968 2.735912 2.038915 46 H 4.215695 4.653070 5.478137 2.613229 5.170112 47 H 3.470249 4.394482 6.577940 3.936959 5.960060 48 H 4.611315 3.475417 4.884407 3.350762 5.266343 6 7 8 9 10 6 N 0.000000 7 N 2.263926 0.000000 8 N 4.409246 6.406698 0.000000 9 N 9.159097 11.224487 7.634760 0.000000 10 C 1.321492 1.358093 5.699129 9.908585 0.000000 11 C 2.204737 1.319930 5.655071 11.321451 2.084721 12 C 2.427751 3.601767 3.378410 10.062961 3.467300 13 C 3.305719 4.411512 2.978584 10.030089 4.294138 14 C 4.601696 5.898806 2.479987 10.056638 5.722399 15 C 5.736603 6.932290 3.173236 10.363380 6.779831 16 C 4.681149 6.415633 1.303874 8.895474 5.954615 17 C 5.979560 8.012913 2.306447 7.761673 7.296362 18 C 5.196072 7.335179 1.378390 6.864390 6.497849 19 C 8.220426 10.347372 6.488965 1.162684 9.056055 20 C 5.585052 7.826871 2.462586 5.394839 6.797295 21 C 6.485509 8.745629 3.731841 4.832665 7.652897 22 C 7.216037 9.465836 4.877192 3.510040 8.270560 23 C 7.159124 9.356933 5.091044 2.592508 8.116495 24 C 6.348652 8.498660 4.251803 3.513082 7.307744 25 C 5.511758 7.696145 2.870772 4.835945 6.608714 26 C 4.061659 4.396081 4.436546 11.371258 4.692290 27 C 4.445036 4.492910 5.196932 11.546209 4.820985 28 C 5.540798 5.088469 6.546529 12.862591 5.686736 29 C 6.233821 5.569532 7.218175 13.948987 6.370627 30 C 5.967497 5.487246 6.696542 13.814793 6.273265 31 C 4.950153 4.922793 5.370152 12.591667 5.485191 32 H 2.100013 2.149919 6.310284 9.592680 1.081600 33 H 3.233525 2.147046 6.159817 12.272656 3.144871 34 H 3.195970 4.960904 1.948216 8.181679 4.320588 35 H 5.083268 6.149439 3.323135 10.952250 6.148028 36 H 6.845702 8.901634 3.349732 7.715213 8.146383 37 H 6.841144 9.063540 4.071544 5.636339 8.036015 38 H 8.040661 10.273033 5.836154 3.489282 9.063027 39 H 6.622915 8.650169 4.892503 3.495358 7.458918 40 H 5.114448 7.186277 2.522787 5.651206 6.187763 41 H 4.224903 4.530422 4.941374 10.741024 4.604385 42 H 7.184576 6.300267 8.291619 14.951910 7.201604 43 H 6.762889 6.169301 7.455346 14.724623 7.046133 44 H 3.255131 3.966827 4.100012 10.999836 4.117015 45 H 2.502582 4.183018 2.764955 9.243901 3.735744 46 H 5.630423 6.945465 2.992373 9.638341 6.652188 47 H 6.629859 7.923922 3.467616 10.533723 7.737187 48 H 6.094470 6.953680 4.181329 11.328487 6.997376 11 12 13 14 15 11 C 0.000000 12 C 2.526972 0.000000 13 C 3.379258 1.554476 0.000000 14 C 4.800558 2.546675 1.566636 0.000000 15 C 5.892315 3.919706 2.562523 1.534345 0.000000 16 C 5.447432 2.969338 2.523788 1.504029 2.481526 17 C 7.205982 4.787604 4.820721 3.915366 4.675206 18 C 6.660370 4.388072 4.276849 3.672037 4.348352 19 C 10.358298 8.983953 8.945035 8.925037 9.262396 20 C 7.370184 5.371410 5.292248 4.935456 5.478733 21 C 8.355347 6.410860 6.535210 6.147753 6.770634 22 C 9.233842 7.493983 7.604053 7.346372 7.885155 23 C 9.239147 7.692037 7.643435 7.547161 7.933218 24 C 8.355433 6.849782 6.613251 6.601627 6.869176 25 C 7.379901 5.649370 5.356615 5.239280 5.559432 26 C 3.316241 2.517178 1.524909 2.537660 2.999823 27 C 3.716663 3.582792 2.533335 3.623912 3.667925 28 C 4.391795 4.724883 3.809143 4.772103 4.662102 29 C 4.720382 5.084921 4.352894 5.125936 5.100768 30 C 4.405557 4.397890 3.851225 4.424035 4.641594 31 C 3.710751 3.113906 2.564678 3.126536 3.619528 32 H 3.128934 4.453164 5.221422 6.623573 7.629424 33 H 1.081168 2.865440 3.577845 4.880659 5.914842 34 H 4.332840 2.645488 1.924008 2.496181 3.096240 35 H 4.931248 2.743145 2.169657 1.093841 2.155538 36 H 8.125941 5.745987 5.880009 4.951650 5.674370 37 H 8.595166 6.557370 6.822658 6.312758 7.049915 38 H 10.069377 8.353666 8.565070 8.278020 8.865414 39 H 8.606835 7.310566 6.957266 7.078477 7.210376 40 H 6.832776 5.163549 4.640928 4.613891 4.784834 41 H 3.981530 3.819022 2.722650 3.864024 3.820945 42 H 5.553777 6.132867 5.436719 6.177139 6.065364 43 H 5.064029 5.079070 4.700315 5.098260 5.354087 44 H 2.736745 1.091637 2.188440 2.824590 4.233875 45 H 3.304698 1.091568 2.178223 2.725688 4.171985 46 H 6.057217 4.220082 2.781330 2.168090 1.092228 47 H 6.849720 4.714997 3.515428 2.173397 1.093228 48 H 5.880536 4.242837 2.829147 2.174504 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434068 0.000000 18 C 2.229556 1.371783 0.000000 19 C 7.741928 6.613017 5.701723 0.000000 20 C 3.596854 2.536026 1.469685 4.232163 0.000000 21 C 4.722942 3.030894 2.503315 3.718858 1.402546 22 C 5.979224 4.408039 3.774825 2.452902 2.424593 23 C 6.328355 5.208390 4.271916 1.429826 2.802340 24 C 5.543684 4.943015 3.763984 2.454112 2.424418 25 C 4.159913 3.762542 2.486166 3.720727 1.401892 26 C 3.865463 6.248537 5.763364 10.314097 6.775119 27 C 4.875679 7.243424 6.564565 10.553860 7.385997 28 C 6.130566 8.535662 7.917333 11.890709 8.766172 29 C 6.579035 8.991038 8.560663 12.937408 9.560435 30 C 5.872787 8.217166 7.969591 12.752522 9.104715 31 C 4.530543 6.854868 6.616119 11.509018 7.774886 32 H 6.732487 7.881338 6.995751 8.833306 7.081977 33 H 5.738229 7.638224 7.222384 11.280858 8.078430 34 H 2.456332 4.208214 3.193644 7.119491 3.801517 35 H 2.118837 4.260531 4.331864 9.807017 5.702873 36 H 3.493127 1.080435 2.214508 6.606766 2.938834 37 H 4.829032 2.744655 2.729512 4.584524 2.162155 38 H 6.867966 5.073112 4.649778 2.672764 3.408474 39 H 6.186035 5.882135 4.633837 2.675362 3.408080 40 H 3.779289 4.031144 2.684840 4.595680 2.150785 41 H 4.893444 7.143104 6.287805 9.791702 6.922774 42 H 7.643641 10.057929 9.637371 13.955984 10.631120 43 H 6.516681 8.774781 8.669009 13.644197 9.878810 44 H 3.395129 5.153264 5.022516 9.905105 6.144486 45 H 2.546468 3.916671 3.536350 8.150774 4.488641 46 H 2.767613 4.804125 4.193173 8.574592 5.087798 47 H 2.691722 4.484211 4.393388 9.424707 5.576548 48 H 3.436141 5.708207 5.405107 10.243331 6.527901 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.412144 1.402300 0.000000 24 C 2.788125 2.425581 1.401296 0.000000 25 C 2.414034 2.788856 2.412596 1.386261 0.000000 26 C 8.045012 9.089648 9.051109 7.944922 6.731931 27 C 8.715038 9.626656 9.389052 8.170026 7.082194 28 C 10.098447 11.010721 10.749420 9.508705 8.444541 29 C 10.856161 11.868169 11.733519 10.547434 9.401917 30 C 10.334910 11.446494 11.474342 10.382608 9.148748 31 C 8.979702 10.114687 10.203131 9.163287 7.898329 32 H 7.841406 8.290351 8.035637 7.286576 6.779975 33 H 9.094586 10.055757 10.113199 9.208279 8.154085 34 H 5.126514 6.019018 5.867327 4.751735 3.563831 35 H 6.803692 8.074396 8.405836 7.547993 6.172368 36 H 2.933527 4.253066 5.274612 5.284364 4.287721 37 H 1.085301 2.133750 3.390456 3.873154 3.402384 38 H 2.148288 1.084743 2.157319 3.407484 3.873560 39 H 3.872917 3.407807 2.156596 1.084804 2.148834 40 H 3.395490 3.873042 3.396343 2.144228 1.084208 41 H 8.269341 9.066335 8.697541 7.427045 6.440487 42 H 11.933758 12.934905 12.771635 11.565054 10.441127 43 H 11.062427 12.226251 12.337367 11.291588 10.025058 44 H 7.106447 8.266813 8.584681 7.808432 6.571138 45 H 5.425350 6.531528 6.839357 6.122762 4.929363 46 H 6.445994 7.431443 7.308624 6.148283 4.918789 47 H 6.776988 7.930280 8.081747 7.112626 5.802036 48 H 7.834096 8.936210 8.936373 7.821782 6.539904 26 27 28 29 30 26 C 0.000000 27 C 1.395705 0.000000 28 C 2.410466 1.386911 0.000000 29 C 2.828116 2.429931 1.386681 0.000000 30 C 2.445349 2.787396 2.384059 1.391324 0.000000 31 C 1.396558 2.381167 2.725281 2.396264 1.385471 32 H 5.668411 5.665757 6.508053 7.280174 7.283006 33 H 3.139187 3.621602 4.036739 4.063031 3.627583 34 H 3.197136 3.610224 4.995929 5.879101 5.637521 35 H 2.761913 4.040592 4.998664 5.053833 4.100488 36 H 7.302224 8.319298 9.606197 10.030515 9.211712 37 H 8.342650 9.153618 10.523660 11.167338 10.521731 38 H 10.066714 10.649047 12.035225 12.863186 12.395476 39 H 8.172168 8.213232 9.498390 10.629776 10.606358 40 H 5.914719 6.149110 7.488772 8.495093 8.333720 41 H 2.146528 1.082758 2.149154 3.406046 3.870078 42 H 3.912051 3.405768 2.147640 1.084160 2.165436 43 H 3.412319 3.871349 3.382285 2.165428 1.084511 44 H 2.730586 3.976079 4.913790 4.970025 4.038890 45 H 3.461927 4.492439 5.717567 6.137516 5.430515 46 H 3.323311 3.655748 4.738607 5.443764 5.226171 47 H 4.009942 4.730018 5.643903 5.965007 5.411083 48 H 2.667358 3.193224 3.931785 4.240523 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528060 0.000000 33 H 3.133145 4.160087 0.000000 34 H 4.437304 4.951199 4.913297 0.000000 35 H 2.828809 7.122968 4.811917 3.496324 0.000000 36 H 7.851786 8.679349 8.565608 5.249546 5.203899 37 H 9.143663 8.289220 9.273099 5.652415 6.815220 38 H 11.047891 9.037785 10.897086 7.041159 8.943609 39 H 9.463563 7.352540 9.480391 5.038790 8.087479 40 H 7.142351 6.431344 7.563914 2.782296 5.630025 41 H 3.369129 5.308186 4.159657 3.167106 4.521333 42 H 3.390763 8.069767 4.830236 6.932732 6.061371 43 H 2.135740 8.075770 4.155199 6.558953 4.571762 44 H 2.797195 5.152395 2.705800 3.635808 2.575795 45 H 4.102266 4.582215 3.800286 2.549838 3.015065 46 H 4.249205 7.395463 6.230520 2.672527 3.062344 47 H 4.431878 8.581362 6.845205 3.908526 2.517605 48 H 3.069268 7.893196 5.738687 3.764858 2.475970 36 37 38 39 40 36 H 0.000000 37 H 2.317141 0.000000 38 H 4.715592 2.459471 0.000000 39 H 6.298179 4.957902 4.302203 0.000000 40 H 4.757828 4.298363 4.957757 2.475331 0.000000 41 H 8.220114 8.818877 10.110346 7.368608 5.463113 42 H 11.093399 12.250640 13.935160 11.606266 9.514076 43 H 9.719701 11.165774 13.143882 11.567785 9.251789 44 H 6.045140 7.113166 9.073606 8.325446 6.128396 45 H 4.822775 5.518739 7.348423 6.698582 4.618696 46 H 5.815464 6.883806 8.458311 6.373147 4.035835 47 H 5.374552 6.967297 8.862115 7.528985 5.141067 48 H 6.704284 8.114548 9.926696 8.086916 5.700296 41 42 43 44 45 41 H 0.000000 42 H 4.290791 0.000000 43 H 4.954098 2.525159 0.000000 44 H 4.460164 5.969704 4.518976 0.000000 45 H 4.568355 7.196531 6.079193 1.773522 0.000000 46 H 3.496709 6.399434 6.061056 4.768297 4.400712 47 H 4.899454 6.879742 5.990660 4.923655 4.818309 48 H 3.557164 5.138025 4.550301 4.421013 4.732984 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303408 0.0721995 0.0654492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2818284818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000037 -0.000035 0.000046 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3126 741. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2071 699. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001479 -0.000001318 -0.000001153 2 9 -0.000000857 0.000000017 -0.000000167 3 9 0.000000613 0.000001222 0.000000712 4 8 0.000000853 0.000000785 0.000000508 5 7 -0.000001333 -0.000001423 0.000001963 6 7 -0.000000944 0.000000604 -0.000000110 7 7 -0.000000562 -0.000000209 0.000001916 8 7 -0.000000649 0.000000146 -0.000001239 9 7 -0.000000451 0.000000203 -0.000000376 10 6 0.000000597 0.000002311 0.000000400 11 6 -0.000002379 0.000000038 0.000000564 12 6 0.000000764 0.000001645 -0.000000495 13 6 -0.000002189 -0.000002436 0.000001638 14 6 0.000003061 0.000002449 -0.000000345 15 6 -0.000001847 -0.000000845 -0.000000754 16 6 -0.000000407 -0.000001090 0.000000468 17 6 0.000000452 -0.000000220 -0.000001185 18 6 0.000000249 -0.000001660 0.000000296 19 6 -0.000000630 -0.000000391 0.000000525 20 6 -0.000000218 -0.000000127 -0.000001614 21 6 -0.000000097 -0.000001743 0.000000534 22 6 -0.000001880 0.000000212 -0.000000896 23 6 0.000001408 -0.000001018 0.000000043 24 6 -0.000001079 0.000000409 -0.000000095 25 6 0.000000994 0.000000114 -0.000000352 26 6 0.000001541 -0.000000195 -0.000001162 27 6 0.000000278 0.000000095 0.000001320 28 6 0.000000554 0.000001709 -0.000000685 29 6 0.000001417 0.000000073 -0.000000212 30 6 0.000000045 0.000000237 0.000001542 31 6 0.000000539 0.000001297 -0.000001958 32 1 -0.000000828 0.000000656 0.000001381 33 1 0.000000065 0.000000701 0.000000575 34 1 0.000000543 0.000000267 -0.000000571 35 1 0.000000236 0.000000210 -0.000000225 36 1 -0.000000607 -0.000000747 -0.000001058 37 1 -0.000000456 -0.000001213 -0.000000218 38 1 -0.000000677 -0.000000879 -0.000000026 39 1 0.000000577 0.000000215 -0.000000007 40 1 0.000000559 -0.000000147 0.000000289 41 1 0.000000530 0.000001045 0.000000803 42 1 0.000000845 0.000000926 0.000000483 43 1 0.000000123 0.000000324 0.000000197 44 1 -0.000000464 -0.000000589 0.000000356 45 1 -0.000001152 -0.000000642 0.000000136 46 1 0.000001796 0.000000027 -0.000000155 47 1 0.000001542 -0.000000412 -0.000000891 48 1 0.000001003 -0.000000634 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003061 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001834 RMS 0.000000493 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.41D-09 DEPred=-1.05D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.68D-04 DXMaxT set to 1.16D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00250 0.00307 0.00333 0.00406 0.00779 Eigenvalues --- 0.00957 0.01144 0.01327 0.01607 0.01612 Eigenvalues --- 0.01791 0.01871 0.02000 0.02054 0.02067 Eigenvalues --- 0.02129 0.02137 0.02171 0.02173 0.02174 Eigenvalues --- 0.02181 0.02203 0.02205 0.02209 0.02228 Eigenvalues --- 0.02235 0.02255 0.02259 0.02264 0.02271 Eigenvalues --- 0.02344 0.02452 0.02504 0.02535 0.03083 Eigenvalues --- 0.04419 0.04594 0.04832 0.05081 0.05476 Eigenvalues --- 0.05562 0.05631 0.05949 0.06229 0.06524 Eigenvalues --- 0.06963 0.08228 0.08471 0.09698 0.12783 Eigenvalues --- 0.15325 0.15706 0.15915 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16006 Eigenvalues --- 0.16007 0.16026 0.16208 0.16770 0.17572 Eigenvalues --- 0.18841 0.19065 0.20384 0.22039 0.22310 Eigenvalues --- 0.22367 0.22950 0.23310 0.23462 0.23678 Eigenvalues --- 0.24056 0.24257 0.24672 0.24878 0.24989 Eigenvalues --- 0.24997 0.25078 0.25081 0.25851 0.26148 Eigenvalues --- 0.27174 0.28303 0.29144 0.29539 0.30330 Eigenvalues --- 0.30824 0.33103 0.33560 0.34445 0.34519 Eigenvalues --- 0.34536 0.34680 0.34784 0.34998 0.35348 Eigenvalues --- 0.35415 0.35448 0.35462 0.35484 0.35522 Eigenvalues --- 0.35675 0.35834 0.35961 0.36088 0.36191 Eigenvalues --- 0.38112 0.39044 0.41212 0.41704 0.42343 Eigenvalues --- 0.42938 0.43097 0.45388 0.46269 0.46624 Eigenvalues --- 0.46766 0.46818 0.47054 0.47402 0.47572 Eigenvalues --- 0.47964 0.48254 0.49506 0.50943 0.52273 Eigenvalues --- 0.53329 0.53539 0.54070 0.56387 0.59541 Eigenvalues --- 0.63670 0.65697 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.74190039D-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= 2.49853790D-03 Quartic linear search produced a step of 0.20093. Iteration 1 RMS(Cart)= 0.00009707 RMS(Int)= 0.00000000 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 0.00000 -0.00000 0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00001 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55130 R8 2.54644 0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 -0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 -0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 0.00000 2.04311 R18 2.93753 0.00000 -0.00000 -0.00000 -0.00000 2.93753 R19 2.06289 -0.00000 0.00000 -0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96051 -0.00000 -0.00000 -0.00001 -0.00001 2.96051 R22 2.88166 0.00000 -0.00000 0.00000 0.00000 2.88166 R23 2.89949 0.00000 -0.00000 0.00000 0.00000 2.89950 R24 2.84220 -0.00000 -0.00000 -0.00000 -0.00000 2.84220 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04173 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 -0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 -0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 -0.00000 0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64807 0.00000 -0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63911 0.00000 -0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 -0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 -0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 -0.00000 -0.00000 1.56326 A2 1.86236 0.00000 0.00000 0.00000 0.00000 1.86236 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10555 0.00000 -0.00000 0.00001 0.00001 2.10556 A5 2.26364 -0.00000 -0.00000 -0.00001 -0.00001 2.26364 A6 1.78571 0.00000 -0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 -0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 -0.00000 0.00000 0.00000 2.12066 A11 2.14993 0.00000 -0.00000 0.00000 -0.00000 2.14993 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14604 0.00000 0.00000 0.00000 0.00001 2.14604 A14 2.20826 -0.00000 -0.00000 -0.00001 -0.00001 2.20825 A15 1.96925 -0.00000 -0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 -0.00000 -0.00000 -0.00000 1.90298 A17 1.85414 0.00000 0.00000 0.00000 0.00000 1.85414 A18 1.92628 0.00000 -0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00001 0.00001 1.92559 A23 1.86944 -0.00000 0.00000 -0.00001 -0.00001 1.86944 A24 1.90873 -0.00000 -0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 -0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A27 1.94515 0.00000 0.00000 0.00001 0.00001 1.94515 A28 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A29 1.88418 -0.00000 -0.00000 -0.00000 -0.00000 1.88418 A30 1.91137 -0.00000 -0.00000 -0.00001 -0.00001 1.91135 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92211 -0.00000 -0.00000 -0.00001 -0.00001 1.92210 A34 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93045 0.00000 0.00000 0.00001 0.00001 1.93046 A36 1.89737 0.00000 -0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 0.00000 -0.00000 1.89018 A39 1.98138 0.00000 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2.09464 A58 2.09757 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09097 -0.00000 -0.00000 -0.00000 -0.00000 2.09097 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 -0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A63 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09343 -0.00000 -0.00000 -0.00000 -0.00000 2.09343 A66 2.09877 -0.00000 0.00000 -0.00001 -0.00000 2.09877 A67 2.14175 0.00000 -0.00000 0.00001 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A70 2.08526 -0.00000 0.00000 -0.00000 0.00000 2.08526 A71 2.10260 0.00000 -0.00000 0.00000 0.00000 2.10260 A72 2.07178 -0.00000 -0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 -0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000629 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-4.555944D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961524 7.976010 6.687839 2 9 0 -2.023106 10.801262 2.789481 3 9 0 2.366732 9.389130 -0.064320 4 8 0 1.086744 8.437033 4.451653 5 7 0 1.114405 11.198110 5.101811 6 7 0 2.091413 10.926290 5.993048 7 7 0 2.730133 12.591090 4.598118 8 7 0 -0.482859 7.381257 6.490151 9 7 0 3.758045 4.204025 11.986473 10 6 0 3.033952 11.786297 5.649029 11 6 0 1.514337 12.187907 4.279524 12 6 0 -0.113766 10.439116 5.102061 13 6 0 -0.055715 9.197597 4.168439 14 6 0 -1.347716 8.334903 4.370505 15 6 0 -1.351960 7.106900 3.450609 16 6 0 -1.466675 7.890365 5.802404 17 6 0 -2.180314 7.281683 8.048488 18 6 0 -0.859607 7.036337 7.770405 19 6 0 2.978111 4.688788 11.273353 20 6 0 0.127354 6.443659 8.683979 21 6 0 -0.104958 6.381815 10.065769 22 6 0 0.823615 5.805940 10.917182 23 6 0 2.016620 5.283111 10.397728 24 6 0 2.264115 5.348609 9.020018 25 6 0 1.326365 5.923858 8.176553 26 6 0 0.056272 9.652069 2.717142 27 6 0 1.174337 9.306689 1.956463 28 6 0 1.280437 9.737454 0.642421 29 6 0 0.305014 10.513608 0.034955 30 6 0 -0.814917 10.866119 0.781465 31 6 0 -0.918343 10.434414 2.093890 32 1 0 3.973642 11.838177 6.182087 33 1 0 0.894677 12.578371 3.484236 34 1 0 0.938658 8.021973 5.322110 35 1 0 -2.212218 8.961691 4.133303 36 1 0 -2.730352 7.073697 8.954875 37 1 0 -1.012004 6.804575 10.485792 38 1 0 0.637505 5.765220 11.985065 39 1 0 3.188103 4.946139 8.618688 40 1 0 1.513741 5.969103 7.109619 41 1 0 1.956542 8.704895 2.401844 42 1 0 0.423467 10.832059 -0.994588 43 1 0 -1.610103 11.470795 0.359313 44 1 0 -0.937268 11.094407 4.812046 45 1 0 -0.271877 10.114804 6.132277 46 1 0 -0.462452 6.499220 3.630792 47 1 0 -2.238451 6.494128 3.634427 48 1 0 -1.357508 7.412313 2.401436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905086 0.000000 3 F 8.716585 5.423004 0.000000 4 O 4.647746 4.245417 4.789454 0.000000 5 N 5.432367 3.917695 5.615126 2.836726 0.000000 6 N 5.892288 5.216104 6.255427 3.095425 1.350087 7 N 7.619768 5.391469 5.667710 4.469717 2.191958 8 N 2.556676 5.269132 7.423800 2.780969 4.364299 9 N 9.351792 12.709441 13.192523 9.045867 10.163889 10 C 7.179356 5.892466 6.231689 4.054984 2.080883 11 C 6.601015 4.081240 5.237243 3.779090 1.347516 12 C 4.085500 3.020721 5.826391 2.423343 1.443771 13 C 4.035267 2.888580 4.880695 1.401385 2.498483 14 C 2.846615 3.006445 5.880152 2.437952 3.846401 15 C 3.718294 3.812589 5.602853 2.952731 5.054446 16 C 1.739512 4.226185 7.166572 2.939953 4.253702 17 C 1.715735 6.330032 9.535963 4.994569 5.905631 18 C 2.544207 6.351220 8.793623 4.094429 5.323389 19 C 8.192194 11.590970 12.288605 8.010131 9.161474 20 C 3.984199 7.639259 9.498597 4.775621 6.034153 21 C 4.702323 8.726693 10.852276 6.096095 7.023135 22 C 6.076498 9.955731 11.653919 6.985338 7.935906 23 C 6.767341 10.230093 11.244394 6.794682 7.990491 24 C 6.296793 9.323694 9.942913 5.638663 7.133782 25 C 4.981324 8.001785 9.000136 4.499816 6.108740 26 C 5.261435 2.376907 3.625450 2.355147 3.032579 27 C 6.423548 3.626474 2.347800 2.643851 3.670732 28 C 7.592364 4.081048 1.341957 4.029747 4.695448 29 C 7.833935 3.618052 2.350530 4.942721 5.176551 30 C 6.917074 2.344367 3.608287 4.794482 4.743194 31 C 5.596669 1.356070 4.067211 3.683606 3.709836 32 H 7.954159 6.967493 6.899100 4.785014 3.122806 33 H 6.805519 3.486296 4.993040 4.257166 2.137744 34 H 4.132644 4.786512 5.737781 0.975653 3.188615 35 H 2.838781 2.285966 6.226518 3.355557 4.123833 36 H 2.450931 7.239269 10.615430 6.058706 6.829278 37 H 4.426888 8.730924 11.375440 6.593974 7.267188 38 H 6.775043 10.816623 12.700811 8.005791 8.781965 39 H 7.122234 9.768256 9.788230 5.828056 7.466980 40 H 4.922761 7.383944 7.993095 3.652093 5.615450 41 H 6.564175 4.514711 2.591987 2.242770 3.770296 42 H 8.867630 4.506201 2.593015 5.986454 6.146338 43 H 7.354597 2.554322 4.508660 5.764021 5.476183 44 H 4.164206 2.314249 6.132155 3.359783 2.074628 45 H 3.480990 3.835664 6.773970 2.735921 2.038919 46 H 4.215662 4.653065 5.478112 2.613224 5.170100 47 H 3.470177 4.394509 6.577954 3.936961 5.960059 48 H 4.611276 3.475424 4.884437 3.350792 5.266368 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409222 6.406673 0.000000 9 N 9.159020 11.224404 7.634764 0.000000 10 C 1.321492 1.358092 5.699107 9.908499 0.000000 11 C 2.204736 1.319931 5.655046 11.321380 2.084722 12 C 2.427758 3.601765 3.378391 10.062922 3.467304 13 C 3.305713 4.411504 2.978572 10.030064 4.294131 14 C 4.601689 5.898795 2.479984 10.056635 5.722391 15 C 5.736598 6.932287 3.173236 10.363388 6.779826 16 C 4.681151 6.415631 1.303872 8.895477 5.954616 17 C 5.979602 8.012948 2.306443 7.761688 7.296404 18 C 5.196080 7.335184 1.378390 6.864396 6.497858 19 C 8.220358 10.347301 6.488969 1.162683 9.055980 20 C 5.585035 7.826853 2.462586 5.394844 6.797280 21 C 6.485626 8.745745 3.731854 4.832666 7.653024 22 C 7.216120 9.465920 4.877202 3.510042 8.270652 23 C 7.159069 9.356876 5.091048 2.592508 8.116436 24 C 6.348456 8.498465 4.251793 3.513083 7.307533 25 C 5.511562 7.695957 2.870758 4.835947 6.608512 26 C 4.061650 4.396072 4.436536 11.371228 4.692278 27 C 4.445014 4.492897 5.196914 11.546160 4.820961 28 C 5.540778 5.088457 6.546512 12.862538 5.686712 29 C 6.233812 5.569523 7.218166 13.948944 6.370610 30 C 5.967493 5.487235 6.696539 13.814763 6.273253 31 C 4.950152 4.922783 5.370151 12.591646 5.485184 32 H 2.100014 2.149919 6.310264 9.592583 1.081600 33 H 3.233526 2.147043 6.159799 12.272595 3.144871 34 H 3.195944 4.960885 1.948216 8.181651 4.320564 35 H 5.083261 6.149425 3.323129 10.952246 6.148019 36 H 6.845751 8.901677 3.349729 7.715239 8.146436 37 H 6.841380 9.063777 4.071573 5.636335 8.036267 38 H 8.040818 10.273197 5.836169 3.489284 9.063204 39 H 6.622607 8.649856 4.892487 3.495360 7.458579 40 H 5.114111 7.185955 2.522762 5.651204 6.187415 41 H 4.224871 4.530405 4.941351 10.740966 4.604352 42 H 7.184566 6.300259 8.291609 14.951863 7.201587 43 H 6.762890 6.169293 7.455345 14.724598 7.046126 44 H 3.255140 3.966820 4.100001 10.999806 4.117019 45 H 2.502605 4.183025 2.764935 9.243873 3.735763 46 H 5.630402 6.945444 2.992381 9.638356 6.652165 47 H 6.629847 7.923918 3.467602 10.533717 7.737178 48 H 6.094487 6.953701 4.181335 11.328500 6.997394 11 12 13 14 15 11 C 0.000000 12 C 2.526966 0.000000 13 C 3.379254 1.554474 0.000000 14 C 4.800548 2.546668 1.566632 0.000000 15 C 5.892317 3.919705 2.562527 1.534347 0.000000 16 C 5.447428 2.969339 2.523788 1.504028 2.481516 17 C 7.206009 4.787633 4.820728 3.915361 4.675170 18 C 6.660371 4.388080 4.276850 3.672035 4.348336 19 C 10.358236 8.983920 8.945013 8.925035 9.262403 20 C 7.370165 5.371401 5.292239 4.935452 5.478724 21 C 8.355444 6.410941 6.535255 6.147767 6.770606 22 C 9.233910 7.494040 7.604084 7.346381 7.885134 23 C 9.239097 7.692010 7.643416 7.547159 7.933221 24 C 8.355264 6.849669 6.613179 6.601609 6.869199 25 C 7.379734 5.649251 5.356537 5.239260 5.559457 26 C 3.316243 2.517180 1.524910 2.537660 2.999830 27 C 3.716669 3.582790 2.533331 3.623909 3.667931 28 C 4.391805 4.724883 3.809140 4.772101 4.662107 29 C 4.720393 5.084928 4.352896 5.125940 5.100776 30 C 4.405561 4.397897 3.851227 4.424041 4.641603 31 C 3.710751 3.113914 2.564682 3.126545 3.619539 32 H 3.128935 4.453171 5.221414 6.623564 7.629416 33 H 1.081168 2.865436 3.577850 4.880657 5.914854 34 H 4.332828 2.645486 1.924013 2.496193 3.096256 35 H 4.931234 2.743133 2.169652 1.093843 2.155543 36 H 8.125973 5.746020 5.880017 4.951643 5.674329 37 H 8.595372 6.557536 6.822756 6.312792 7.049878 38 H 10.069513 8.353769 8.565127 8.278037 8.865383 39 H 8.606570 7.310390 6.957152 7.078449 7.210416 40 H 6.832493 5.163340 4.640787 4.613858 4.784890 41 H 3.981532 3.819014 2.722644 3.864019 3.820953 42 H 5.553790 6.132875 5.436720 6.177143 6.065371 43 H 5.064033 5.079079 4.700318 5.098267 5.354095 44 H 2.736730 1.091637 2.188436 2.824586 4.233875 45 H 3.304695 1.091569 2.178223 2.725678 4.171980 46 H 6.057203 4.220071 2.781319 2.168087 1.092229 47 H 6.849722 4.714994 3.515430 2.173401 1.093227 48 H 5.880562 4.242854 2.829170 2.174511 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434063 0.000000 18 C 2.229557 1.371784 0.000000 19 C 7.741931 6.613033 5.701729 0.000000 20 C 3.596854 2.536033 1.469686 4.232168 0.000000 21 C 4.722952 3.030889 2.503316 3.718860 1.402547 22 C 5.979231 4.408039 3.774827 2.452904 2.424595 23 C 6.328358 5.208404 4.271921 1.429827 2.802345 24 C 5.543677 4.943035 3.763987 2.454113 2.424419 25 C 4.159904 3.762563 2.486169 3.720730 1.401892 26 C 3.865464 6.248543 5.763364 10.314071 6.775109 27 C 4.875673 7.243417 6.564552 10.553816 7.385972 28 C 6.130562 8.535656 7.917321 11.890662 8.766147 29 C 6.579039 8.991045 8.560663 12.937371 9.560422 30 C 5.872796 8.217184 7.969600 12.752498 9.104711 31 C 4.530555 6.854890 6.616132 11.509001 7.774887 32 H 6.732491 7.881387 6.995764 8.833224 7.081965 33 H 5.738230 7.638250 7.222389 11.280805 8.078416 34 H 2.456345 4.208224 3.193647 7.119466 3.801507 35 H 2.118837 4.260530 4.331865 9.807014 5.702870 36 H 3.493121 1.080434 2.214510 6.606791 2.938846 37 H 4.829057 2.744637 2.729518 4.584521 2.162158 38 H 6.867977 5.073106 4.649778 2.672766 3.408475 39 H 6.186023 5.882158 4.633839 2.675363 3.408081 40 H 3.779277 4.031176 2.684848 4.595679 2.150787 41 H 4.893433 7.143087 6.287784 9.791649 6.922740 42 H 7.643645 10.057935 9.637369 13.955944 10.631105 43 H 6.516693 8.774805 8.669022 13.644178 9.878811 44 H 3.395139 5.153308 5.022535 9.905082 6.144489 45 H 2.546466 3.916704 3.536361 8.150750 4.488638 46 H 2.767607 4.804095 4.193163 8.574606 5.087795 47 H 2.691698 4.484144 4.393349 9.424699 5.576518 48 H 3.436136 5.708175 5.405098 10.243343 6.527897 21 22 23 24 25 21 C 0.000000 22 C 1.385202 0.000000 23 C 2.412145 1.402299 0.000000 24 C 2.788121 2.425577 1.401296 0.000000 25 C 2.414031 2.788854 2.412597 1.386261 0.000000 26 C 8.045053 9.089675 9.051087 7.944847 6.731855 27 C 8.715063 9.626668 9.389013 8.169934 7.082103 28 C 10.098471 11.010731 10.749379 9.508612 8.444452 29 C 10.856197 11.868191 11.733489 10.547353 9.401840 30 C 10.334957 11.446526 11.474324 10.382539 9.148681 31 C 8.979755 10.114725 10.203120 9.163225 7.898267 32 H 7.841546 8.290457 8.035574 7.286345 6.779760 33 H 9.094677 10.055822 10.113157 9.208132 8.153940 34 H 5.126554 6.019042 5.867305 4.751656 3.563741 35 H 6.803709 8.074408 8.405834 7.547973 6.172347 36 H 2.933510 4.253063 5.274635 5.284400 4.287758 37 H 1.085301 2.133745 3.390453 3.873150 3.402384 38 H 2.148287 1.084744 2.157319 3.407481 3.873558 39 H 3.872913 3.407804 2.156595 1.084804 2.148834 40 H 3.395489 3.873039 3.396341 2.144224 1.084207 41 H 8.269355 9.066335 8.697492 7.426943 6.440385 42 H 11.933793 12.934924 12.771602 11.564970 10.441049 43 H 11.062480 12.226290 12.337355 11.291525 10.024998 44 H 7.106537 8.266878 8.584664 7.808334 6.571037 45 H 5.425442 6.531594 6.839338 6.122656 4.929246 46 H 6.445969 7.431425 7.308634 6.148319 4.918826 47 H 6.776914 7.930219 8.081734 7.112658 5.802071 48 H 7.834080 8.936199 8.936382 7.821806 6.539927 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410464 1.386911 0.000000 29 C 2.828117 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384057 1.391325 0.000000 31 C 1.396560 2.381168 2.725280 2.396265 1.385470 32 H 5.668395 5.665724 6.508017 7.280148 7.282988 33 H 3.139203 3.621629 4.036772 4.063064 3.627601 34 H 3.197136 3.610210 4.995916 5.879095 5.637521 35 H 2.761916 4.040596 4.998670 5.053846 4.100502 36 H 7.302232 8.319292 9.606191 10.030523 9.211731 37 H 8.342744 9.153694 10.523736 11.167429 10.521832 38 H 10.066769 10.649086 12.035263 12.863237 12.395538 39 H 8.172050 8.213093 9.498249 10.629647 10.606244 40 H 5.914585 6.148958 7.488628 8.494964 8.333604 41 H 2.146527 1.082758 2.149155 3.406047 3.870078 42 H 3.912051 3.405769 2.147640 1.084159 2.165437 43 H 3.412319 3.871350 3.382284 2.165430 1.084512 44 H 2.730583 3.976074 4.913787 4.970029 4.038895 45 H 3.461930 4.492439 5.717569 6.137523 5.430521 46 H 3.323295 3.655727 4.738584 5.443745 5.226156 47 H 4.009958 4.730031 5.643921 5.965034 5.411114 48 H 2.667387 3.193259 3.931815 4.240548 3.853245 31 32 33 34 35 31 C 0.000000 32 H 6.528049 0.000000 33 H 3.133154 4.160086 0.000000 34 H 4.437310 4.951172 4.913296 0.000000 35 H 2.828821 7.122960 4.811908 3.496334 0.000000 36 H 7.851809 8.679410 8.565638 5.249556 5.203896 37 H 9.143770 8.289493 9.273292 5.652500 6.815261 38 H 11.047958 9.037985 10.897213 7.041207 8.943630 39 H 9.463459 7.352162 9.480157 5.038670 8.087447 40 H 7.142238 6.430976 7.563667 2.782119 5.629992 41 H 3.369130 5.308143 4.159680 3.167084 4.521333 42 H 3.390763 8.069739 4.830270 6.932725 6.061384 43 H 2.135737 8.075758 4.155212 6.558956 4.571777 44 H 2.797198 5.152402 2.705781 3.635810 2.575785 45 H 4.102272 4.582240 3.800281 2.549844 3.015045 46 H 4.249195 7.395437 6.230518 2.672534 3.062346 47 H 4.431906 8.581348 6.845222 3.908530 2.517624 48 H 3.069291 7.893209 5.738724 3.764890 2.475977 36 37 38 39 40 36 H 0.000000 37 H 2.317079 0.000000 38 H 4.715573 2.459463 0.000000 39 H 6.298225 4.957899 4.302201 0.000000 40 H 4.757880 4.298366 4.957754 2.475325 0.000000 41 H 8.220097 8.818940 10.110374 7.368456 5.462945 42 H 11.093406 12.250728 13.935209 11.606134 9.513948 43 H 9.719728 11.165881 13.143950 11.567679 9.251683 44 H 6.045187 7.113343 9.073717 8.325288 6.128216 45 H 4.822809 5.518922 7.348536 6.698417 4.618491 46 H 5.815432 6.883769 8.458282 6.373203 4.035913 47 H 5.374479 6.967191 8.862030 7.529052 5.141163 48 H 6.704246 8.114526 9.926677 8.086953 5.700343 41 42 43 44 45 41 H 0.000000 42 H 4.290792 0.000000 43 H 4.954098 2.525161 0.000000 44 H 4.460154 5.969709 4.518982 0.000000 45 H 4.568350 7.196539 6.079200 1.773522 0.000000 46 H 3.496691 6.399413 6.061043 4.768286 4.400704 47 H 4.899462 6.879770 5.990694 4.923660 4.818295 48 H 3.557204 5.138046 4.550313 4.421025 4.732994 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773747 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303395 0.0722001 0.0654492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2828137046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000061 -0.000029 0.000039 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2044 1043. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2079 978. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000001130 -0.000000614 2 9 -0.000000587 0.000000021 0.000000582 3 9 -0.000000101 0.000001560 0.000001348 4 8 -0.000000584 0.000000637 0.000001003 5 7 -0.000000155 -0.000002033 0.000002203 6 7 -0.000002122 0.000000261 0.000000430 7 7 -0.000001647 0.000000428 0.000001577 8 7 0.000000910 -0.000000597 -0.000000380 9 7 0.000000489 -0.000000456 0.000000500 10 6 -0.000000146 0.000001383 -0.000000008 11 6 -0.000000118 0.000001954 -0.000000612 12 6 0.000000564 0.000002720 0.000000596 13 6 0.000000543 -0.000003594 0.000001265 14 6 0.000001332 0.000001683 -0.000001089 15 6 -0.000000288 -0.000000778 -0.000001432 16 6 -0.000001034 -0.000000553 -0.000000424 17 6 0.000000480 -0.000001275 -0.000000009 18 6 -0.000000760 -0.000000642 -0.000000092 19 6 -0.000002022 0.000000581 -0.000000731 20 6 -0.000000661 -0.000000095 -0.000001104 21 6 -0.000000413 -0.000001279 0.000000733 22 6 -0.000001881 0.000000061 0.000000172 23 6 0.000001553 -0.000001093 0.000000022 24 6 0.000000020 -0.000000026 -0.000000343 25 6 0.000000662 0.000000057 -0.000000469 26 6 0.000000493 0.000000768 -0.000000806 27 6 -0.000000065 0.000000812 0.000000574 28 6 0.000002375 0.000000760 -0.000001831 29 6 0.000000253 0.000000617 0.000001097 30 6 0.000000109 0.000000485 0.000000276 31 6 0.000001179 -0.000000332 -0.000001353 32 1 -0.000001193 0.000000495 0.000001420 33 1 -0.000000345 0.000000278 0.000000862 34 1 -0.000000248 0.000000906 -0.000000998 35 1 0.000000659 -0.000000412 -0.000000416 36 1 -0.000000636 -0.000001030 -0.000000913 37 1 -0.000000470 -0.000001214 -0.000000550 38 1 -0.000000705 -0.000000862 -0.000000318 39 1 0.000000317 0.000000270 -0.000000018 40 1 0.000000354 -0.000000105 0.000000083 41 1 0.000000541 0.000000827 0.000000615 42 1 0.000000977 0.000000948 0.000000201 43 1 0.000000392 0.000000239 0.000000142 44 1 -0.000000517 -0.000000632 0.000000533 45 1 -0.000000865 -0.000000570 -0.000000270 46 1 0.000001322 0.000000104 -0.000000205 47 1 0.000001261 -0.000000101 -0.000000762 48 1 0.000000906 -0.000000046 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000000949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001601 RMS 0.000000388 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.59D-10 DEPred=-4.56D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.04D-04 DXMaxT set to 1.16D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00245 0.00286 0.00304 0.00354 0.00773 Eigenvalues --- 0.00952 0.01143 0.01308 0.01608 0.01622 Eigenvalues --- 0.01792 0.01868 0.02006 0.02053 0.02067 Eigenvalues --- 0.02129 0.02137 0.02170 0.02173 0.02174 Eigenvalues --- 0.02181 0.02204 0.02204 0.02209 0.02228 Eigenvalues --- 0.02234 0.02256 0.02259 0.02265 0.02276 Eigenvalues --- 0.02341 0.02460 0.02501 0.02558 0.03115 Eigenvalues --- 0.04416 0.04643 0.04851 0.05085 0.05475 Eigenvalues --- 0.05527 0.05621 0.05951 0.06351 0.06507 Eigenvalues --- 0.06948 0.08259 0.08400 0.09660 0.12694 Eigenvalues --- 0.15009 0.15671 0.15902 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16021 0.16116 0.16134 0.16869 0.17656 Eigenvalues --- 0.18892 0.19021 0.20393 0.22031 0.22351 Eigenvalues --- 0.22435 0.22965 0.23452 0.23647 0.23683 Eigenvalues --- 0.24010 0.24281 0.24703 0.24861 0.24992 Eigenvalues --- 0.24997 0.25073 0.25230 0.25863 0.26360 Eigenvalues --- 0.27934 0.28687 0.29205 0.29549 0.30312 Eigenvalues --- 0.31409 0.33009 0.33528 0.34433 0.34524 Eigenvalues --- 0.34539 0.34670 0.34793 0.35019 0.35360 Eigenvalues --- 0.35416 0.35443 0.35455 0.35488 0.35543 Eigenvalues --- 0.35682 0.35866 0.35975 0.36088 0.36265 Eigenvalues --- 0.38065 0.39230 0.41372 0.41748 0.42347 Eigenvalues --- 0.42977 0.43455 0.45388 0.46503 0.46696 Eigenvalues --- 0.46775 0.46908 0.47109 0.47348 0.47522 Eigenvalues --- 0.48013 0.48238 0.49291 0.51887 0.52434 Eigenvalues --- 0.53549 0.53999 0.54674 0.56772 0.59895 Eigenvalues --- 0.65582 0.65812 1.27180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.09827121D-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= 2.45361906D-03 Quartic linear search produced a step of 0.21323. Iteration 1 RMS(Cart)= 0.00006649 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55130 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 -0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 -0.00000 0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93753 0.00000 -0.00000 0.00000 0.00000 2.93753 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96051 -0.00000 -0.00000 -0.00001 -0.00001 2.96050 R22 2.88166 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84220 0.00000 -0.00000 0.00000 0.00000 2.84220 R25 2.06706 -0.00000 0.00000 -0.00000 0.00000 2.06706 R26 2.06401 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 -0.00000 0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 -0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 0.00000 -0.00000 0.00000 -0.00000 2.64806 R40 2.61965 0.00000 -0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 -0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 -0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 -0.00000 -0.00000 -0.00000 2.62044 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 -0.00000 0.00000 0.00000 1.56326 A2 1.86236 -0.00000 0.00000 -0.00001 -0.00001 1.86235 A3 1.91340 0.00000 -0.00000 0.00000 0.00000 1.91340 A4 2.10556 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26364 -0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78571 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 -0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14993 0.00000 -0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14604 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20825 0.00000 -0.00000 -0.00000 -0.00000 2.20825 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 -0.00000 0.00000 -0.00000 1.90298 A17 1.85414 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 -0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91236 A20 1.89633 -0.00000 -0.00000 -0.00000 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0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09097 0.00000 -0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 -0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A63 2.10853 0.00000 0.00000 0.00000 0.00000 2.10853 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09343 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 -0.00000 0.00000 -0.00000 2.09532 A70 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 -0.00000 0.00000 -0.00000 2.07178 A73 2.07600 0.00000 -0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 A76 2.09851 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0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 -0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00366 D124 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.842709D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961536 7.975998 6.687838 2 9 0 -2.023083 10.801284 2.789506 3 9 0 2.366704 9.389093 -0.064344 4 8 0 1.086743 8.437012 4.451654 5 7 0 1.114435 11.198102 5.101795 6 7 0 2.091462 10.926275 5.993008 7 7 0 2.730151 12.591088 4.598076 8 7 0 -0.482864 7.381273 6.490165 9 7 0 3.758050 4.204049 11.986485 10 6 0 3.033995 11.786283 5.648971 11 6 0 1.514349 12.187905 4.279505 12 6 0 -0.113737 10.439113 5.102064 13 6 0 -0.055706 9.197591 4.168442 14 6 0 -1.347716 8.334921 4.370515 15 6 0 -1.351987 7.106918 3.450616 16 6 0 -1.466679 7.890376 5.802413 17 6 0 -2.180329 7.281664 8.048486 18 6 0 -0.859618 7.036333 7.770412 19 6 0 2.978111 4.688807 11.273368 20 6 0 0.127344 6.443659 8.683988 21 6 0 -0.105022 6.381704 10.065765 22 6 0 0.823554 5.805836 10.917179 23 6 0 2.016618 5.283124 10.397742 24 6 0 2.264166 5.348731 9.020046 25 6 0 1.326412 5.923973 8.176580 26 6 0 0.056277 9.652062 2.717142 27 6 0 1.174330 9.306667 1.956452 28 6 0 1.280421 9.737432 0.642408 29 6 0 0.305002 10.513600 0.034953 30 6 0 -0.814916 10.866126 0.781475 31 6 0 -0.918334 10.434420 2.093900 32 1 0 3.973696 11.838158 6.182009 33 1 0 0.894672 12.578377 3.484234 34 1 0 0.938648 8.021961 5.322112 35 1 0 -2.212207 8.961726 4.133318 36 1 0 -2.730375 7.073673 8.954868 37 1 0 -1.012117 6.804368 10.485780 38 1 0 0.637399 5.765030 11.985050 39 1 0 3.188198 4.946352 8.618729 40 1 0 1.513833 5.969299 7.109657 41 1 0 1.956531 8.704865 2.401826 42 1 0 0.423450 10.832051 -0.994590 43 1 0 -1.610098 11.470814 0.359335 44 1 0 -0.937241 11.094406 4.812061 45 1 0 -0.271837 10.114800 6.132282 46 1 0 -0.462482 6.499230 3.630791 47 1 0 -2.238482 6.494155 3.634447 48 1 0 -1.357544 7.412328 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905092 0.000000 3 F 8.716590 5.423004 0.000000 4 O 4.647754 4.245413 4.789467 0.000000 5 N 5.432406 3.917673 5.615129 2.836736 0.000000 6 N 5.892344 5.216084 6.255414 3.095427 1.350087 7 N 7.619807 5.391434 5.667717 4.469740 2.191957 8 N 2.556675 5.269120 7.423810 2.780967 4.364301 9 N 9.351796 12.709423 13.192536 9.045858 10.163880 10 C 7.179409 5.892436 6.231673 4.054994 2.080882 11 C 6.601044 4.081206 5.237259 3.779112 1.347517 12 C 4.085533 3.020711 5.826397 2.423343 1.443769 13 C 4.035282 2.888576 4.880699 1.401384 2.498484 14 C 2.846617 3.006436 5.880150 2.437949 3.846396 15 C 3.718273 3.812581 5.602851 2.952733 5.054446 16 C 1.739513 4.226178 7.166576 2.939953 4.253712 17 C 1.715735 6.330033 9.535973 4.994576 5.905671 18 C 2.544208 6.351215 8.793636 4.094432 5.323413 19 C 8.192198 11.590955 12.288621 8.010124 9.161470 20 C 3.984200 7.639250 9.498611 4.775620 6.034168 21 C 4.702322 8.726717 10.852323 6.096133 7.023230 22 C 6.076497 9.955747 11.653964 6.985368 7.935983 23 C 6.767346 10.230079 11.244411 6.794677 7.990492 24 C 6.296799 9.323651 9.942896 5.638618 7.133703 25 C 4.981331 8.001740 9.000116 4.499764 6.108656 26 C 5.261446 2.376906 3.625450 2.355152 3.032575 27 C 6.423557 3.626473 2.347800 2.643862 3.670735 28 C 7.592370 4.081048 1.341957 4.029759 4.695449 29 C 7.833938 3.618053 2.350529 4.942730 5.176544 30 C 6.917076 2.344368 3.608287 4.794487 4.743181 31 C 5.596676 1.356070 4.067210 3.683609 3.709823 32 H 7.954218 6.967463 6.899077 4.785020 3.122805 33 H 6.805536 3.486259 4.993077 4.257194 2.137746 34 H 4.132645 4.786500 5.737796 0.975652 3.188623 35 H 2.838790 2.285951 6.226511 3.355552 4.123818 36 H 2.450928 7.239270 10.615440 6.058714 6.829323 37 H 4.426885 8.730981 11.375515 6.594044 7.267353 38 H 6.775040 10.816657 12.700875 8.005839 8.782087 39 H 7.122241 9.768189 9.788184 5.827979 7.466840 40 H 4.922773 7.383872 7.993039 3.651985 5.615284 41 H 6.564186 4.514709 2.591988 2.242782 3.770304 42 H 8.867631 4.506202 2.593014 5.986464 6.146329 43 H 7.354597 2.554322 4.508660 5.764025 5.476164 44 H 4.164226 2.314239 6.132167 3.359784 2.074626 45 H 3.481034 3.835658 6.773973 2.735913 2.038921 46 H 4.215644 4.653053 5.478104 2.613219 5.170099 47 H 3.470139 4.394506 6.577953 3.936958 5.960057 48 H 4.611257 3.475421 4.884438 3.350803 5.266371 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409236 6.406686 0.000000 9 N 9.159018 11.224419 7.634765 0.000000 10 C 1.321493 1.358091 5.699124 9.908512 0.000000 11 C 2.204736 1.319931 5.655050 11.321382 2.084721 12 C 2.427758 3.601762 3.378382 10.062903 3.467303 13 C 3.305710 4.411507 2.978569 10.030055 4.294128 14 C 4.601690 5.898791 2.479986 10.056638 5.722389 15 C 5.736601 6.932289 3.173248 10.363406 6.779828 16 C 4.681173 6.415644 1.303871 8.895479 5.954637 17 C 5.979664 8.012996 2.306443 7.761694 7.296467 18 C 5.196122 7.335220 1.378391 6.864398 6.497904 19 C 8.220362 10.347320 6.488971 1.162683 9.056000 20 C 5.585067 7.826886 2.462586 5.394847 6.797321 21 C 6.485755 8.745871 3.731865 4.832668 7.653167 22 C 7.216227 9.466034 4.877210 3.510044 8.270780 23 C 7.159081 9.356900 5.091051 2.592507 8.116462 24 C 6.348368 8.498393 4.251787 3.513083 7.307452 25 C 5.511472 7.695881 2.870749 4.835947 6.608428 26 C 4.061638 4.396065 4.436537 11.371223 4.692262 27 C 4.445003 4.492903 5.196921 11.546164 4.820948 28 C 5.540763 5.088455 6.546519 12.862545 5.686693 29 C 6.233792 5.569506 7.218169 13.948946 6.370582 30 C 5.967472 5.487206 6.696536 13.814758 6.273222 31 C 4.950135 4.922759 5.370147 12.591637 5.485159 32 H 2.100013 2.149919 6.310286 9.592605 1.081600 33 H 3.233527 2.147042 6.159799 12.272595 3.144870 34 H 3.195954 4.960910 1.948210 8.181647 4.320583 35 H 5.083254 6.149404 3.323129 10.952246 6.148005 36 H 6.845821 8.901732 3.349729 7.715252 8.146509 37 H 6.841587 9.063980 4.071593 5.636334 8.036493 38 H 8.040978 10.273366 5.836180 3.489287 9.063392 39 H 6.622441 8.649707 4.892476 3.495358 7.458411 40 H 5.113920 7.185788 2.522744 5.651201 6.187229 41 H 4.224862 4.530423 4.941362 10.740973 4.604347 42 H 7.184544 6.300238 8.291612 14.951866 7.201556 43 H 6.762865 6.169254 7.455339 14.724589 7.046089 44 H 3.255142 3.966813 4.099982 10.999779 4.117017 45 H 2.502613 4.183027 2.764920 9.243845 3.735769 46 H 5.630402 6.945450 2.992395 9.638380 6.652167 47 H 6.629851 7.923918 3.467607 10.533733 7.737179 48 H 6.094490 6.953704 4.181348 11.328521 6.997394 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379258 1.554475 0.000000 14 C 4.800540 2.546663 1.566628 0.000000 15 C 5.892315 3.919703 2.562526 1.534348 0.000000 16 C 5.447434 2.969344 2.523791 1.504030 2.481514 17 C 7.206043 4.787660 4.820741 3.915363 4.675157 18 C 6.660394 4.388090 4.276856 3.672039 4.348339 19 C 10.358243 8.983904 8.945007 8.925038 9.262421 20 C 7.370184 5.371400 5.292239 4.935455 5.478732 21 C 8.355545 6.411003 6.535294 6.147781 6.770602 22 C 9.233997 7.494086 7.604113 7.346393 7.885134 23 C 9.239107 7.691998 7.643412 7.547163 7.933239 24 C 8.355193 6.849598 6.613138 6.601603 6.869231 25 C 7.379659 5.649174 5.356491 5.239252 5.559489 26 C 3.316241 2.517183 1.524912 2.537656 2.999825 27 C 3.716682 3.582796 2.533335 3.623907 3.667929 28 C 4.391813 4.724888 3.809144 4.772098 4.662104 29 C 4.720386 5.084929 4.352898 5.125935 5.100770 30 C 4.405541 4.397895 3.851227 4.424034 4.641595 31 C 3.710731 3.113912 2.564682 3.126537 3.619531 32 H 3.128935 4.453169 5.221410 6.623564 7.629420 33 H 1.081168 2.865434 3.577859 4.880647 5.914852 34 H 4.332846 2.645479 1.924006 2.496185 3.096257 35 H 4.931209 2.743122 2.169646 1.093843 2.155545 36 H 8.126011 5.746049 5.880030 4.951645 5.674314 37 H 8.595542 6.557656 6.822829 6.312819 7.049863 38 H 10.069647 8.353847 8.565176 8.278054 8.865376 39 H 8.606435 7.310276 6.957083 7.078435 7.210459 40 H 6.832337 5.163201 4.640697 4.613841 4.784943 41 H 3.981554 3.819020 2.722648 3.864019 3.820954 42 H 5.553781 6.132876 5.436723 6.177138 6.065365 43 H 5.064003 5.079073 4.700317 5.098258 5.354086 44 H 2.736723 1.091637 2.188437 2.824572 4.233864 45 H 3.304695 1.091569 2.178222 2.725676 4.171979 46 H 6.057204 4.220065 2.781311 2.168085 1.092230 47 H 6.849718 4.714991 3.515428 2.173403 1.093227 48 H 5.880563 4.242857 2.829175 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596855 2.536034 1.469685 4.232171 0.000000 21 C 4.722961 3.030881 2.503317 3.718859 1.402548 22 C 5.979239 4.408035 3.774828 2.452905 2.424597 23 C 6.328362 5.208409 4.271924 1.429826 2.802348 24 C 5.543674 4.943045 3.763989 2.454114 2.424420 25 C 4.159900 3.762575 2.486171 3.720731 1.401893 26 C 3.865467 6.248554 5.763371 10.314069 6.775112 27 C 4.875677 7.243429 6.564564 10.553823 7.385982 28 C 6.130565 8.535665 7.917332 11.890671 8.766158 29 C 6.579039 8.991051 8.560669 12.937375 9.560427 30 C 5.872793 8.217187 7.969602 12.752495 9.104711 31 C 4.530553 6.854895 6.616134 11.508995 7.774886 32 H 6.732515 7.881459 6.995818 8.833252 7.082015 33 H 5.738231 7.638272 7.222403 11.280809 8.078428 34 H 2.456339 4.208226 3.193649 7.119464 3.801507 35 H 2.118840 4.260536 4.331869 9.807015 5.702872 36 H 3.493122 1.080434 2.214511 6.606802 2.938852 37 H 4.829075 2.744619 2.729521 4.584518 2.162160 38 H 6.867987 5.073096 4.649779 2.672766 3.408476 39 H 6.186016 5.882172 4.633841 2.675364 3.408081 40 H 3.779269 4.031195 2.684852 4.595678 2.150787 41 H 4.893440 7.143100 6.287799 9.791659 6.922754 42 H 7.643644 10.057939 9.637376 13.955950 10.631111 43 H 6.516687 8.774805 8.669020 13.644171 9.878807 44 H 3.395130 5.153321 5.022531 9.905058 6.144477 45 H 2.546473 3.916738 3.536370 8.150726 4.488632 46 H 2.767606 4.804085 4.193168 8.574630 5.087807 47 H 2.691690 4.484116 4.393340 9.424714 5.576517 48 H 3.436137 5.708164 5.405102 10.243364 6.527907 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.412145 1.402300 0.000000 24 C 2.788120 2.425576 1.401296 0.000000 25 C 2.414030 2.788854 2.412599 1.386261 0.000000 26 C 8.045093 9.089707 9.051087 7.944812 6.731817 27 C 8.715108 9.626707 9.389022 8.169906 7.082072 28 C 10.098515 11.010771 10.749390 9.508589 8.444426 29 C 10.856236 11.868225 11.733494 10.547326 9.401810 30 C 10.334990 11.446554 11.474322 10.382506 9.148646 31 C 8.979788 10.114751 10.203116 9.163189 7.898228 32 H 7.841708 8.290605 8.035610 7.286261 6.779676 33 H 9.094762 10.055895 10.113164 9.208068 8.153871 34 H 5.126590 6.019072 5.867305 4.751618 3.563692 35 H 6.803724 8.074419 8.405836 7.547964 6.172337 36 H 2.933495 4.253056 5.274646 5.284421 4.287781 37 H 1.085301 2.133742 3.390452 3.873148 3.402384 38 H 2.148286 1.084744 2.157319 3.407481 3.873558 39 H 3.872912 3.407804 2.156595 1.084805 2.148833 40 H 3.395488 3.873038 3.396341 2.144223 1.084207 41 H 8.269403 9.066379 8.697505 7.426918 6.440356 42 H 11.933831 12.934959 12.771609 11.564946 10.441022 43 H 11.062508 12.226312 12.337350 11.291490 10.024962 44 H 7.106585 8.266912 8.584644 7.808260 6.570958 45 H 5.425506 6.531637 6.839318 6.122573 4.929157 46 H 6.445966 7.431428 7.308657 6.148360 4.918867 47 H 6.776883 7.930197 8.081747 7.112701 5.802116 48 H 7.834081 8.936204 8.936401 7.821836 6.539956 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410464 1.386912 0.000000 29 C 2.828117 2.429933 1.386680 0.000000 30 C 2.445349 2.787396 2.384057 1.391325 0.000000 31 C 1.396560 2.381168 2.725279 2.396265 1.385469 32 H 5.668377 5.665706 6.507992 7.280114 7.282954 33 H 3.139213 3.621659 4.036799 4.063072 3.627589 34 H 3.197136 3.610220 4.995926 5.879100 5.637521 35 H 2.761908 4.040589 4.998662 5.053835 4.100489 36 H 7.302242 8.319303 9.606200 10.030528 9.211733 37 H 8.342815 9.153769 10.523809 11.167497 10.521896 38 H 10.066820 10.649145 12.035323 12.863290 12.395584 39 H 8.171987 8.213036 9.498197 10.629594 10.606186 40 H 5.914508 6.148887 7.488566 8.494903 8.333539 41 H 2.146526 1.082758 2.149156 3.406047 3.870078 42 H 3.912051 3.405769 2.147639 1.084159 2.165437 43 H 3.412318 3.871350 3.382284 2.165431 1.084512 44 H 2.730590 3.976084 4.913798 4.970037 4.038898 45 H 3.461931 4.492442 5.717572 6.137524 5.430521 46 H 3.323284 3.655717 4.738576 5.443735 5.226145 47 H 4.009956 4.730029 5.643919 5.965032 5.411111 48 H 2.667389 3.193262 3.931816 4.240545 3.853240 31 32 33 34 35 31 C 0.000000 32 H 6.528022 0.000000 33 H 3.133141 4.160085 0.000000 34 H 4.437307 4.951192 4.913315 0.000000 35 H 2.828809 7.122948 4.811878 3.496323 0.000000 36 H 7.851814 8.679495 8.565662 5.249561 5.203901 37 H 9.143835 8.289741 9.273439 5.652564 6.815290 38 H 11.048002 9.038200 10.897329 7.041252 8.943647 39 H 9.463397 7.351979 9.480038 5.038604 8.087430 40 H 7.142167 6.430782 7.563529 2.782009 5.629972 41 H 3.369129 5.308131 4.159718 3.167099 4.521330 42 H 3.390763 8.069701 4.830277 6.932732 6.061373 43 H 2.135736 8.075719 4.155185 6.558952 4.571762 44 H 2.797201 5.152401 2.705772 3.635798 2.575763 45 H 4.102272 4.582247 3.800278 2.549828 3.015041 46 H 4.249183 7.395440 6.230520 2.672535 3.062345 47 H 4.431903 8.581352 6.845216 3.908524 2.517632 48 H 3.069287 7.893210 5.738726 3.764898 2.475979 36 37 38 39 40 36 H 0.000000 37 H 2.317030 0.000000 38 H 4.715555 2.459459 0.000000 39 H 6.298253 4.957898 4.302201 0.000000 40 H 4.757914 4.298368 4.957754 2.475322 0.000000 41 H 8.220111 8.819017 10.110437 7.368399 5.462872 42 H 11.093409 12.250795 13.935263 11.606084 9.513891 43 H 9.719725 11.165939 13.143991 11.567621 9.251620 44 H 6.045202 7.113446 9.073782 8.325175 6.128086 45 H 4.822847 5.519051 7.348613 6.698292 4.618339 46 H 5.815420 6.883754 8.458276 6.373258 4.035983 47 H 5.374447 6.967135 8.861991 7.529118 5.141248 48 H 6.704232 8.114520 9.926677 8.086993 5.700387 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525163 0.000000 44 H 4.460163 5.969716 4.518981 0.000000 45 H 4.568352 7.196539 6.079197 1.773520 0.000000 46 H 3.496685 6.399404 6.061031 4.768274 4.400698 47 H 4.899462 6.879768 5.990690 4.923648 4.818293 48 H 3.557211 5.138043 4.550308 4.421021 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773748 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303395 0.0722001 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823609766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000053 -0.000021 0.000031 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2748 2600. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3107 1497. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 -0.000001079 -0.000000907 2 9 -0.000000492 0.000000056 -0.000000101 3 9 0.000000107 0.000001504 0.000001166 4 8 -0.000000225 0.000001132 -0.000000283 5 7 -0.000000372 -0.000001420 0.000001350 6 7 -0.000001415 0.000000252 -0.000000352 7 7 -0.000000989 -0.000000339 0.000000733 8 7 0.000000890 -0.000000789 -0.000000102 9 7 0.000000229 -0.000000384 0.000000524 10 6 -0.000000396 0.000001805 0.000001683 11 6 -0.000000181 0.000002224 0.000000284 12 6 -0.000000176 0.000001926 0.000000619 13 6 0.000000772 -0.000001983 0.000000479 14 6 -0.000000211 0.000000340 -0.000000902 15 6 0.000000661 -0.000000737 -0.000001019 16 6 -0.000000902 -0.000000078 -0.000000388 17 6 0.000000232 -0.000001087 -0.000000306 18 6 -0.000000454 -0.000000423 -0.000000690 19 6 -0.000001521 0.000000501 -0.000000856 20 6 -0.000000416 -0.000000393 -0.000000604 21 6 -0.000000426 -0.000000985 0.000000388 22 6 -0.000001111 -0.000000352 0.000000086 23 6 0.000000612 -0.000000693 -0.000000132 24 6 0.000000317 -0.000000183 -0.000000065 25 6 0.000000425 -0.000000076 -0.000000214 26 6 0.000000458 0.000000531 0.000000075 27 6 -0.000000110 0.000000931 0.000000686 28 6 0.000002404 0.000000487 -0.000000928 29 6 -0.000000041 0.000000803 0.000001044 30 6 0.000000099 0.000000590 -0.000000110 31 6 0.000000984 -0.000000202 -0.000000420 32 1 -0.000001027 0.000000592 0.000001306 33 1 -0.000000651 0.000000143 0.000000863 34 1 0.000000215 0.000000199 -0.000000011 35 1 0.000000399 -0.000000833 -0.000000178 36 1 -0.000000535 -0.000001155 -0.000000918 37 1 -0.000000576 -0.000001115 -0.000000582 38 1 -0.000000734 -0.000000827 -0.000000418 39 1 0.000000153 0.000000304 0.000000014 40 1 0.000000295 -0.000000011 -0.000000082 41 1 0.000000714 0.000000624 0.000000536 42 1 0.000000907 0.000000939 0.000000175 43 1 0.000000458 0.000000221 -0.000000012 44 1 -0.000000402 -0.000000530 0.000000385 45 1 -0.000000574 -0.000000486 -0.000000239 46 1 0.000000894 0.000000101 -0.000000419 47 1 0.000000991 -0.000000201 -0.000000764 48 1 0.000000836 0.000000157 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001067 RMS 0.000000243 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.39D-10 DEPred=-1.84D-10 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.06D-04 DXMaxT set to 1.16D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00236 0.00264 0.00307 0.00335 0.00776 Eigenvalues --- 0.00952 0.01138 0.01303 0.01583 0.01614 Eigenvalues --- 0.01792 0.01870 0.02019 0.02054 0.02067 Eigenvalues --- 0.02129 0.02137 0.02169 0.02173 0.02174 Eigenvalues --- 0.02184 0.02204 0.02204 0.02209 0.02228 Eigenvalues --- 0.02235 0.02255 0.02260 0.02275 0.02280 Eigenvalues --- 0.02342 0.02475 0.02502 0.02839 0.03141 Eigenvalues --- 0.04398 0.04645 0.04853 0.05106 0.05431 Eigenvalues --- 0.05556 0.05618 0.05952 0.06474 0.06511 Eigenvalues --- 0.06982 0.08255 0.08518 0.09569 0.12636 Eigenvalues --- 0.15215 0.15664 0.15894 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16021 0.16107 0.16340 0.16922 0.17727 Eigenvalues --- 0.19028 0.19122 0.20464 0.22031 0.22333 Eigenvalues --- 0.22418 0.22960 0.23468 0.23561 0.23801 Eigenvalues --- 0.24065 0.24474 0.24739 0.24881 0.24992 Eigenvalues --- 0.25001 0.25090 0.25239 0.25835 0.26531 Eigenvalues --- 0.27590 0.28808 0.29431 0.29796 0.30261 Eigenvalues --- 0.31545 0.33340 0.33601 0.34439 0.34534 Eigenvalues --- 0.34576 0.34681 0.34802 0.35025 0.35349 Eigenvalues --- 0.35415 0.35441 0.35465 0.35494 0.35532 Eigenvalues --- 0.35750 0.35855 0.35959 0.36183 0.36394 Eigenvalues --- 0.38001 0.39061 0.41365 0.41805 0.42345 Eigenvalues --- 0.42967 0.43267 0.45394 0.46478 0.46522 Eigenvalues --- 0.46781 0.46835 0.47203 0.47235 0.47608 Eigenvalues --- 0.48028 0.48114 0.49051 0.51577 0.52568 Eigenvalues --- 0.52617 0.53584 0.54109 0.56556 0.59326 Eigenvalues --- 0.64767 0.65736 1.26918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.68481249D-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= 2.35865087D-03 Quartic linear search produced a step of 0.10640. Iteration 1 RMS(Cart)= 0.00003402 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 -0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 -0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93753 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 -0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84220 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 -0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 -0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 -0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 -0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 -0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 -0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 -0.00000 0.00000 0.00000 2.04612 R47 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 -0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.78571 0.00000 -0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 -0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 -0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 -0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20825 0.00000 -0.00000 0.00000 0.00000 2.20825 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 -0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 -0.00000 -0.00000 -0.00000 1.91236 A20 1.89633 -0.00000 -0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 -0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 -0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 -0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 -0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 -0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89444 0.00000 -0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 -0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A43 2.10760 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 -0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 -0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A50 2.07363 0.00000 -0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 0.00000 -0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 -0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 0.00000 -0.00000 0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 0.00000 -0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A63 2.10853 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 -0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 -0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 -0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 -0.00000 0.00000 0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 -0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09851 -0.00000 -0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 0.00000 2.12121 A78 2.08220 -0.00000 -0.00000 -0.00000 -0.00000 2.08220 A79 2.12071 0.00000 0.00000 0.00000 0.00000 2.12071 A80 2.08028 0.00000 -0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 -0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 -0.00000 -0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00011 D2 3.11734 -0.00000 -0.00000 -0.00000 -0.00000 3.11734 D3 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10946 -0.00000 -0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 -0.00000 -0.00000 -0.00000 1.23066 D6 -0.87693 -0.00000 -0.00000 -0.00000 -0.00000 -0.87694 D7 -2.97332 -0.00000 -0.00000 -0.00000 -0.00000 -2.97332 D8 0.00297 0.00000 -0.00000 0.00000 0.00000 0.00298 D9 3.11115 0.00000 -0.00000 0.00001 0.00001 3.11116 D10 -0.00453 0.00000 -0.00000 0.00001 0.00001 -0.00452 D11 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D12 -3.10875 0.00000 -0.00000 0.00000 0.00000 -3.10875 D13 0.04088 -0.00000 0.00000 -0.00001 -0.00001 0.04087 D14 -1.58455 0.00000 0.00000 0.00000 0.00000 -1.58455 D15 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55183 D16 0.51112 -0.00000 0.00000 -0.00000 -0.00000 0.51112 D17 1.51613 0.00000 0.00000 0.00001 0.00001 1.51614 D18 -0.63067 0.00000 0.00000 0.00000 0.00000 -0.63066 D19 -2.67138 -0.00000 0.00000 0.00000 0.00000 -2.67137 D20 -0.00058 -0.00000 0.00000 -0.00001 -0.00001 -0.00059 D21 3.13344 0.00000 -0.00000 0.00000 0.00000 3.13344 D22 -0.00202 0.00000 -0.00000 0.00002 0.00002 -0.00200 D23 -3.13589 -0.00000 0.00000 0.00000 0.00000 -3.13589 D24 0.00383 -0.00000 0.00000 -0.00001 -0.00001 0.00382 D25 3.13702 -0.00000 0.00000 -0.00001 -0.00000 3.13702 D26 -0.00730 -0.00000 0.00000 -0.00000 -0.00000 -0.00730 D27 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D28 0.01308 0.00000 -0.00000 -0.00000 -0.00000 0.01307 D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 0.89590 -0.00000 0.00000 -0.00001 -0.00001 0.89589 D31 3.01361 -0.00000 0.00000 -0.00000 -0.00000 3.01360 D32 -1.15598 0.00000 0.00000 -0.00000 -0.00000 -1.15598 D33 3.02967 -0.00000 0.00000 -0.00000 -0.00000 3.02967 D34 -1.13581 0.00000 0.00000 -0.00000 0.00000 -1.13580 D35 0.97779 0.00000 0.00000 -0.00000 0.00000 0.97780 D36 -1.16599 -0.00000 0.00000 -0.00001 -0.00001 -1.16600 D37 0.95172 0.00000 0.00000 -0.00000 -0.00000 0.95172 D38 3.06532 0.00000 0.00000 -0.00000 -0.00000 3.06532 D39 -1.04509 0.00000 -0.00000 -0.00000 -0.00000 -1.04510 D40 1.08476 0.00000 -0.00000 -0.00000 -0.00000 1.08475 D41 -3.13485 0.00000 -0.00000 -0.00000 -0.00000 -3.13485 D42 3.12353 -0.00000 -0.00000 -0.00001 -0.00001 3.12353 D43 -1.02980 0.00000 -0.00000 -0.00001 -0.00001 -1.02981 D44 1.03378 -0.00000 -0.00000 -0.00001 -0.00001 1.03377 D45 1.01712 -0.00000 -0.00000 -0.00000 -0.00000 1.01712 D46 -3.13621 -0.00000 -0.00000 -0.00000 -0.00000 -3.13622 D47 -1.07263 -0.00000 -0.00000 -0.00000 -0.00000 -1.07264 D48 -0.01903 0.00000 0.00000 0.00000 0.00000 -0.01903 D49 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D50 2.06443 -0.00000 0.00000 0.00000 0.00000 2.06443 D51 -1.06024 -0.00000 0.00000 -0.00000 -0.00000 -1.06024 D52 -2.11539 0.00000 -0.00000 0.00000 0.00000 -2.11539 D53 1.04313 0.00000 -0.00000 -0.00000 -0.00000 1.04313 D54 1.00318 -0.00000 -0.00000 -0.00001 -0.00001 1.00317 D55 3.09954 -0.00000 -0.00000 -0.00001 -0.00001 3.09953 D56 -1.09085 -0.00000 -0.00000 -0.00001 -0.00001 -1.09085 D57 -1.13695 -0.00000 -0.00000 -0.00001 -0.00001 -1.13696 D58 0.95940 -0.00000 -0.00000 -0.00001 -0.00001 0.95939 D59 3.05220 -0.00000 -0.00000 -0.00001 -0.00001 3.05219 D60 3.08158 0.00000 -0.00000 -0.00000 -0.00001 3.08157 D61 -1.10525 0.00000 -0.00000 -0.00000 -0.00001 -1.10526 D62 0.98755 0.00000 -0.00000 -0.00000 -0.00001 0.98754 D63 2.35685 0.00000 0.00000 0.00002 0.00002 2.35687 D64 -0.81165 0.00000 0.00000 0.00001 0.00002 -0.81163 D65 -1.77673 0.00000 0.00000 0.00002 0.00002 -1.77671 D66 1.33795 0.00000 0.00000 0.00001 0.00002 1.33797 D67 0.29651 0.00000 0.00000 0.00002 0.00002 0.29652 D68 -2.87200 -0.00000 0.00000 0.00001 0.00002 -2.87198 D69 -0.01273 -0.00000 0.00000 0.00000 0.00000 -0.01273 D70 -3.13734 -0.00000 -0.00000 0.00000 -0.00000 -3.13734 D71 3.10125 -0.00000 0.00000 0.00000 0.00000 3.10125 D72 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D73 2.86506 0.00000 0.00001 0.00003 0.00004 2.86510 D74 -0.27927 0.00000 0.00001 0.00003 0.00004 -0.27922 D75 -0.29439 0.00000 0.00001 0.00003 0.00004 -0.29434 D76 2.84447 0.00000 0.00001 0.00003 0.00004 2.84452 D77 3.12709 0.00000 0.00000 0.00000 0.00000 3.12709 D78 -0.03518 0.00000 0.00000 0.00000 0.00000 -0.03517 D79 -0.01180 0.00000 0.00000 0.00000 0.00000 -0.01180 D80 3.10912 0.00000 0.00000 0.00000 0.00000 3.10912 D81 -3.13021 -0.00000 -0.00000 -0.00000 -0.00000 -3.13021 D82 0.00398 -0.00000 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0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 -0.00000 -0.00000 -0.00000 -3.12636 D102 0.01108 -0.00000 -0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 -0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 -0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 -0.00000 0.00000 -0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00366 0.00000 -0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.615455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975982 6.687838 2 9 0 -2.023079 10.801297 2.789507 3 9 0 2.366693 9.389067 -0.064348 4 8 0 1.086737 8.437006 4.451650 5 7 0 1.114451 11.198094 5.101793 6 7 0 2.091477 10.926259 5.993004 7 7 0 2.730177 12.591065 4.598071 8 7 0 -0.482868 7.381281 6.490168 9 7 0 3.758064 4.204075 11.986484 10 6 0 3.034013 11.786266 5.648971 11 6 0 1.514369 12.187897 4.279505 12 6 0 -0.113727 10.439115 5.102064 13 6 0 -0.055708 9.197591 4.168443 14 6 0 -1.347724 8.334930 4.370519 15 6 0 -1.352010 7.106929 3.450616 16 6 0 -1.466686 7.890379 5.802417 17 6 0 -2.180337 7.281651 8.048485 18 6 0 -0.859624 7.036332 7.770413 19 6 0 2.978120 4.688829 11.273368 20 6 0 0.127341 6.443663 8.683988 21 6 0 -0.105050 6.381653 10.065760 22 6 0 0.823529 5.805792 10.917173 23 6 0 2.016624 5.283139 10.397742 24 6 0 2.264197 5.348801 9.020054 25 6 0 1.326439 5.924036 8.176588 26 6 0 0.056274 9.652060 2.717142 27 6 0 1.174322 9.306655 1.956450 28 6 0 1.280415 9.737416 0.642405 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814914 10.866126 0.781474 31 6 0 -0.918333 10.434423 2.093900 32 1 0 3.973715 11.838132 6.182009 33 1 0 0.894694 12.578373 3.484234 34 1 0 0.938645 8.021958 5.322110 35 1 0 -2.212212 8.961742 4.133329 36 1 0 -2.730385 7.073655 8.954864 37 1 0 -1.012169 6.804266 10.485771 38 1 0 0.637354 5.764942 11.985039 39 1 0 3.188252 4.946469 8.618741 40 1 0 1.513880 5.969402 7.109670 41 1 0 1.956519 8.704847 2.401825 42 1 0 0.423449 10.832039 -0.994593 43 1 0 -1.610092 11.470820 0.359334 44 1 0 -0.937227 11.094414 4.812063 45 1 0 -0.271829 10.114802 6.132281 46 1 0 -0.462505 6.499238 3.630781 47 1 0 -2.238506 6.494170 3.634454 48 1 0 -1.357577 7.412344 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905110 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647760 4.245415 4.789462 0.000000 5 N 5.432430 3.917678 5.615131 2.836734 0.000000 6 N 5.892366 5.216088 6.255414 3.095425 1.350086 7 N 7.619832 5.391439 5.667721 4.469737 2.191957 8 N 2.556676 5.269122 7.423805 2.780966 4.364295 9 N 9.351796 12.709418 13.192520 9.045850 10.163855 10 C 7.179432 5.892442 6.231684 4.054998 2.080882 11 C 6.601070 4.081212 5.237267 3.779113 1.347518 12 C 4.085558 3.020715 5.826397 2.423344 1.443769 13 C 4.035291 2.888578 4.880698 1.401384 2.498485 14 C 2.846618 3.006438 5.880148 2.437950 3.846397 15 C 3.718261 3.812578 5.602845 2.952738 5.054448 16 C 1.739513 4.226185 7.166574 2.939956 4.253718 17 C 1.715735 6.330046 9.535971 4.994581 5.905688 18 C 2.544208 6.351222 8.793632 4.094435 5.323417 19 C 8.192197 11.590951 12.288607 8.010118 9.161448 20 C 3.984200 7.639253 9.498604 4.775619 6.034163 21 C 4.702320 8.726737 10.852333 6.096151 7.023265 22 C 6.076496 9.955762 11.653970 6.985381 7.936007 23 C 6.767346 10.230078 11.244399 6.794672 7.990474 24 C 6.296801 9.323634 9.942867 5.638593 7.133646 25 C 4.981333 8.001724 9.000088 4.499737 6.108599 26 C 5.261455 2.376907 3.625450 2.355150 3.032576 27 C 6.423560 3.626473 2.347800 2.643858 3.670736 28 C 7.592374 4.081049 1.341956 4.029755 4.695451 29 C 7.833944 3.618053 2.350530 4.942726 5.176547 30 C 6.917087 2.344368 3.608288 4.794486 4.743185 31 C 5.596688 1.356071 4.067210 3.683608 3.709827 32 H 7.954239 6.967469 6.899087 4.785023 3.122805 33 H 6.805562 3.486265 4.993084 4.257194 2.137746 34 H 4.132653 4.786503 5.737790 0.975652 3.188618 35 H 2.838792 2.285955 6.226513 3.355553 4.123818 36 H 2.450926 7.239283 10.615438 6.058719 6.829342 37 H 4.426883 8.731018 11.375540 6.594078 7.267424 38 H 6.775037 10.816681 12.700891 8.005862 8.782132 39 H 7.122244 9.768160 9.788139 5.827938 7.466752 40 H 4.922778 7.383840 7.992993 3.651929 5.615187 41 H 6.564185 4.514709 2.591989 2.242776 3.770303 42 H 8.867638 4.506202 2.593014 5.986460 6.146332 43 H 7.354609 2.554322 4.508660 5.764023 5.476169 44 H 4.164255 2.314244 6.132168 3.359784 2.074627 45 H 3.481059 3.835660 6.773972 2.735914 2.038921 46 H 4.215635 4.653046 5.478088 2.613220 5.170098 47 H 3.470116 4.394507 6.577949 3.936960 5.960059 48 H 4.611245 3.475412 4.884440 3.350813 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409229 6.406680 0.000000 9 N 9.158988 11.224384 7.634764 0.000000 10 C 1.321493 1.358091 5.699119 9.908477 0.000000 11 C 2.204736 1.319931 5.655047 11.321356 2.084722 12 C 2.427757 3.601762 3.378380 10.062888 3.467303 13 C 3.305710 4.411509 2.978566 10.030045 4.294133 14 C 4.601690 5.898792 2.479987 10.056637 5.722393 15 C 5.736604 6.932291 3.173256 10.363419 6.779835 16 C 4.681177 6.415650 1.303872 8.895478 5.954643 17 C 5.979680 8.013014 2.306443 7.761695 7.296484 18 C 5.196125 7.335222 1.378391 6.864398 6.497907 19 C 8.220336 10.347290 6.488970 1.162683 9.055969 20 C 5.585060 7.826879 2.462586 5.394847 6.797314 21 C 6.485793 8.745909 3.731870 4.832667 7.653207 22 C 7.216254 9.466060 4.877213 3.510044 8.270807 23 C 7.159059 9.356876 5.091050 2.592507 8.116437 24 C 6.348299 8.498321 4.251783 3.513081 7.307377 25 C 5.511403 7.695813 2.870743 4.835946 6.608358 26 C 4.061639 4.396067 4.436535 11.371213 4.692269 27 C 4.445004 4.492905 5.196917 11.546151 4.820958 28 C 5.540765 5.088460 6.546516 12.862532 5.686704 29 C 6.233794 5.569510 7.218166 13.948933 6.370591 30 C 5.967475 5.487212 6.696535 13.814748 6.273231 31 C 4.950138 4.922763 5.370147 12.591629 5.485166 32 H 2.100013 2.149920 6.310279 9.592562 1.081600 33 H 3.233527 2.147042 6.159796 12.272571 3.144870 34 H 3.195948 4.960903 1.948211 8.181639 4.320581 35 H 5.083252 6.149405 3.323128 10.952242 6.148006 36 H 6.845841 8.901753 3.349730 7.715256 8.146528 37 H 6.841667 9.064061 4.071603 5.636333 8.036575 38 H 8.041030 10.273421 5.836185 3.489288 9.063447 39 H 6.622334 8.649594 4.892469 3.495358 7.458293 40 H 5.113804 7.185676 2.522734 5.651199 6.187111 41 H 4.224861 4.530424 4.941355 10.740958 4.604356 42 H 7.184546 6.300243 8.291610 14.951853 7.201565 43 H 6.762869 6.169260 7.455340 14.724581 7.046097 44 H 3.255142 3.966814 4.099980 10.999765 4.117017 45 H 2.502614 4.183028 2.764916 9.243831 3.735770 46 H 5.630403 6.945447 2.992409 9.638399 6.652172 47 H 6.629851 7.923919 3.467611 10.533744 7.737184 48 H 6.094495 6.953708 4.181356 11.328536 6.997406 11 12 13 14 15 11 C 0.000000 12 C 2.526962 0.000000 13 C 3.379262 1.554477 0.000000 14 C 4.800543 2.546665 1.566628 0.000000 15 C 5.892319 3.919706 2.562526 1.534349 0.000000 16 C 5.447441 2.969352 2.523793 1.504031 2.481514 17 C 7.206062 4.787678 4.820746 3.915364 4.675153 18 C 6.660399 4.388096 4.276857 3.672041 4.348342 19 C 10.358219 8.983891 8.944998 8.925038 9.262434 20 C 7.370180 5.371400 5.292237 4.935456 5.478740 21 C 8.355581 6.411033 6.535310 6.147788 6.770603 22 C 9.234022 7.494106 7.604124 7.346398 7.885138 23 C 9.239089 7.691988 7.643406 7.547164 7.933251 24 C 8.355135 6.849559 6.613113 6.601599 6.869251 25 C 7.379602 5.649134 5.356464 5.239248 5.559509 26 C 3.316247 2.517183 1.524913 2.537656 2.999823 27 C 3.716688 3.582796 2.533334 3.623906 3.667926 28 C 4.391821 4.724889 3.809145 4.772097 4.662100 29 C 4.720393 5.084930 4.352898 5.125934 5.100763 30 C 4.405548 4.397897 3.851229 4.424034 4.641589 31 C 3.710738 3.113914 2.564684 3.126538 3.619526 32 H 3.128936 4.453168 5.221413 6.623566 7.629426 33 H 1.081168 2.865434 3.577862 4.880650 5.914855 34 H 4.332844 2.645479 1.924006 2.496189 3.096267 35 H 4.931212 2.743122 2.169646 1.093842 2.155545 36 H 8.126032 5.746068 5.880036 4.951645 5.674308 37 H 8.595616 6.557715 6.822862 6.312831 7.049859 38 H 10.069696 8.353883 8.565196 8.278061 8.865376 39 H 8.606343 7.310215 6.957044 7.078428 7.210484 40 H 6.832241 5.163131 4.640649 4.613832 4.784974 41 H 3.981560 3.819018 2.722645 3.864015 3.820951 42 H 5.553789 6.132877 5.436723 6.177138 6.065359 43 H 5.064010 5.079076 4.700318 5.098259 5.354080 44 H 2.736723 1.091636 2.188438 2.824575 4.233866 45 H 3.304695 1.091569 2.178221 2.725674 4.171980 46 H 6.057204 4.220066 2.781307 2.168084 1.092230 47 H 6.849722 4.714993 3.515428 2.173403 1.093227 48 H 5.880570 4.242860 2.829179 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741933 6.613038 5.701731 0.000000 20 C 3.596855 2.536034 1.469685 4.232170 0.000000 21 C 4.722965 3.030876 2.503318 3.718858 1.402549 22 C 5.979241 4.408032 3.774828 2.452904 2.424597 23 C 6.328362 5.208410 4.271924 1.429825 2.802348 24 C 5.543672 4.943049 3.763989 2.454113 2.424420 25 C 4.159897 3.762580 2.486172 3.720730 1.401893 26 C 3.865469 6.248559 5.763372 10.314061 6.775110 27 C 4.875676 7.243429 6.564562 10.553812 7.385977 28 C 6.130565 8.535667 7.917331 11.890660 8.766154 29 C 6.579040 8.991054 8.560669 12.937365 9.560424 30 C 5.872796 8.217195 7.969604 12.752487 9.104710 31 C 4.530557 6.854904 6.616137 11.508989 7.774887 32 H 6.732519 7.881473 6.995819 8.833215 7.082005 33 H 5.738238 7.638290 7.222408 11.280788 8.078424 34 H 2.456344 4.208233 3.193653 7.119457 3.801507 35 H 2.118839 4.260536 4.331868 9.807012 5.702870 36 H 3.493122 1.080434 2.214513 6.606806 2.938854 37 H 4.829082 2.744609 2.729522 4.584516 2.162161 38 H 6.867991 5.073091 4.649779 2.672766 3.408477 39 H 6.186012 5.882178 4.633841 2.675365 3.408082 40 H 3.779264 4.031204 2.684853 4.595676 2.150788 41 H 4.893436 7.143097 6.287793 9.791646 6.922746 42 H 7.643645 10.057943 9.637375 13.955939 10.631108 43 H 6.516691 8.774814 8.669024 13.644164 9.878808 44 H 3.395139 5.153340 5.022538 9.905045 6.144477 45 H 2.546478 3.916757 3.536376 8.150713 4.488631 46 H 2.767608 4.804084 4.193177 8.574650 5.087820 47 H 2.691685 4.484103 4.393337 9.424724 5.576520 48 H 3.436137 5.708159 5.405106 10.243379 6.527916 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045109 9.089718 9.051081 7.944788 6.731793 27 C 8.715121 9.626715 9.389013 8.169879 7.082045 28 C 10.098528 11.010780 10.749381 9.508563 8.444400 29 C 10.856250 11.868234 11.733486 10.547301 9.401786 30 C 10.335006 11.446565 11.474317 10.382485 9.148625 31 C 8.979806 10.114764 10.203112 9.163168 7.898207 32 H 7.841748 8.290632 8.035580 7.286176 6.779598 33 H 9.094795 10.055919 10.113147 9.208015 8.153820 34 H 5.126608 6.019084 5.867300 4.751593 3.563664 35 H 6.803729 8.074421 8.405834 7.547957 6.172329 36 H 2.933486 4.253051 5.274651 5.284432 4.287792 37 H 1.085301 2.133740 3.390452 3.873148 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269413 9.066385 8.697493 7.426887 6.440325 42 H 11.933844 12.934968 12.771601 11.564921 10.440998 43 H 11.062525 12.226325 12.337345 11.291470 10.024943 44 H 7.106614 8.266931 8.584635 7.808224 6.570922 45 H 5.425539 6.531659 6.839308 6.122534 4.929115 46 H 6.445972 7.431437 7.308676 6.148388 4.918896 47 H 6.776871 7.930190 8.081756 7.112727 5.802143 48 H 7.834084 8.936211 8.936415 7.821857 6.539976 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828117 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725280 2.396264 1.385469 32 H 5.668383 5.665715 6.508002 7.280123 7.282962 33 H 3.139218 3.621665 4.036807 4.063080 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761911 4.040591 4.998666 5.053839 4.100494 36 H 7.302248 8.319304 9.606202 10.030531 9.211741 37 H 8.342847 9.153797 10.523838 11.167527 10.521929 38 H 10.066840 10.649163 12.035341 12.863309 12.395605 39 H 8.171949 8.212993 9.498155 10.629554 10.606150 40 H 5.914465 6.148840 7.488522 8.494862 8.333501 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405769 2.147639 1.084159 2.165438 43 H 3.412319 3.871350 3.382285 2.165431 1.084512 44 H 2.730591 3.976085 4.913801 4.970039 4.038901 45 H 3.461930 4.492440 5.717572 6.137524 5.430521 46 H 3.323275 3.655705 4.738561 5.443719 5.226131 47 H 4.009956 4.730028 5.643918 5.965030 5.411110 48 H 2.667390 3.193266 3.931816 4.240540 3.853232 31 32 33 34 35 31 C 0.000000 32 H 6.528029 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437307 4.951188 4.913312 0.000000 35 H 2.828813 7.122949 4.811882 3.496326 0.000000 36 H 7.851823 8.679512 8.565682 5.249568 5.203900 37 H 9.143869 8.289826 9.273508 5.652596 6.815301 38 H 11.048025 9.038258 10.897374 7.041273 8.943652 39 H 9.463362 7.351846 9.479954 5.038565 8.087419 40 H 7.142130 6.430656 7.563443 2.781951 5.629961 41 H 3.369129 5.308139 4.159722 3.167092 4.521329 42 H 3.390762 8.069710 4.830285 6.932728 6.061378 43 H 2.135736 8.075727 4.155193 6.558952 4.571767 44 H 2.797205 5.152400 2.705772 3.635799 2.575763 45 H 4.102273 4.582247 3.800278 2.549828 3.015036 46 H 4.249172 7.395445 6.230517 2.672545 3.062344 47 H 4.431903 8.581355 6.845220 3.908530 2.517634 48 H 3.069281 7.893221 5.738730 3.764911 2.475977 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.715545 2.459457 0.000000 39 H 6.298267 4.957898 4.302202 0.000000 40 H 4.757930 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819042 10.110451 7.368352 5.462819 42 H 11.093413 12.250825 13.935282 11.606044 9.513851 43 H 9.719735 11.165973 13.144013 11.567587 9.251585 44 H 6.045223 7.113504 9.073818 8.325119 6.128024 45 H 4.822867 5.519114 7.348651 6.698232 4.618267 46 H 5.815419 6.883754 8.458281 6.373293 4.036025 47 H 5.374431 6.967109 8.861976 7.529156 5.141294 48 H 6.704224 8.114518 9.926680 8.087019 5.700415 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525163 0.000000 44 H 4.460163 5.969719 4.518985 0.000000 45 H 4.568349 7.196539 6.079198 1.773519 0.000000 46 H 3.496673 6.399387 6.061018 4.768274 4.400701 47 H 4.899459 6.879766 5.990690 4.923651 4.818292 48 H 3.557217 5.138038 4.550297 4.421021 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773748 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303390 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821478035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000018 -0.000013 0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000000873 -0.000001011 2 9 -0.000000108 -0.000000138 -0.000000187 3 9 0.000000621 0.000001384 0.000000767 4 8 -0.000000108 0.000000686 -0.000000022 5 7 -0.000000318 -0.000000425 0.000000748 6 7 -0.000001491 0.000001157 0.000000973 7 7 -0.000001637 0.000001703 0.000002039 8 7 0.000000436 -0.000000578 0.000000037 9 7 -0.000000086 -0.000000236 0.000000355 10 6 -0.000000029 -0.000000469 0.000000121 11 6 0.000000224 0.000000556 -0.000000057 12 6 -0.000000638 0.000000527 0.000000609 13 6 0.000000680 -0.000000555 -0.000000084 14 6 -0.000000195 -0.000000362 -0.000000455 15 6 0.000000970 -0.000000330 -0.000000785 16 6 -0.000000402 -0.000000013 -0.000000534 17 6 -0.000000028 -0.000001072 -0.000000618 18 6 -0.000000147 -0.000000562 -0.000000590 19 6 -0.000000698 0.000000111 -0.000000376 20 6 -0.000000139 -0.000000515 -0.000000409 21 6 -0.000000492 -0.000000793 -0.000000227 22 6 -0.000000483 -0.000000679 -0.000000067 23 6 -0.000000100 -0.000000360 -0.000000229 24 6 0.000000243 -0.000000175 0.000000071 25 6 0.000000074 -0.000000070 -0.000000080 26 6 0.000000179 0.000000386 0.000000097 27 6 0.000000284 0.000000902 0.000000298 28 6 0.000001475 0.000000644 0.000000084 29 6 0.000000289 0.000000762 0.000000558 30 6 0.000000303 0.000000528 -0.000000112 31 6 0.000000589 -0.000000075 0.000000164 32 1 -0.000000998 0.000000770 0.000001250 33 1 -0.000000655 0.000000190 0.000000744 34 1 0.000000033 0.000000188 0.000000151 35 1 0.000000270 -0.000000582 -0.000000391 36 1 -0.000000423 -0.000001229 -0.000000908 37 1 -0.000000640 -0.000001040 -0.000000570 38 1 -0.000000688 -0.000000833 -0.000000374 39 1 0.000000122 0.000000294 0.000000104 40 1 0.000000238 0.000000044 -0.000000090 41 1 0.000000629 0.000000759 0.000000352 42 1 0.000000826 0.000000946 0.000000250 43 1 0.000000418 0.000000245 -0.000000047 44 1 -0.000000415 -0.000000358 0.000000163 45 1 -0.000000473 -0.000000317 -0.000000025 46 1 0.000000796 0.000000067 -0.000000480 47 1 0.000000867 -0.000000316 -0.000000792 48 1 0.000000847 0.000000109 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000845 RMS 0.000000140 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 DE= 1.96D-11 DEPred=-6.62D-11 R=-2.96D-01 Trust test=-2.96D-01 RLast= 1.08D-04 DXMaxT set to 5.78D-02 ITU= -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00245 0.00266 0.00306 0.00343 0.00770 Eigenvalues --- 0.00953 0.01133 0.01305 0.01533 0.01613 Eigenvalues --- 0.01792 0.01871 0.02011 0.02055 0.02067 Eigenvalues --- 0.02129 0.02137 0.02170 0.02173 0.02174 Eigenvalues --- 0.02184 0.02204 0.02208 0.02209 0.02228 Eigenvalues --- 0.02236 0.02254 0.02260 0.02265 0.02280 Eigenvalues --- 0.02342 0.02474 0.02503 0.03080 0.03302 Eigenvalues --- 0.04337 0.04641 0.04855 0.05098 0.05441 Eigenvalues --- 0.05561 0.05621 0.05950 0.06487 0.06505 Eigenvalues --- 0.06969 0.08257 0.08395 0.09520 0.12632 Eigenvalues --- 0.15281 0.15619 0.15875 0.15982 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16010 0.16058 0.16287 0.16788 0.17677 Eigenvalues --- 0.18999 0.19111 0.20540 0.22031 0.22189 Eigenvalues --- 0.22365 0.22942 0.23357 0.23513 0.23693 Eigenvalues --- 0.24040 0.24336 0.24704 0.24866 0.24994 Eigenvalues --- 0.24996 0.25105 0.25275 0.25816 0.26492 Eigenvalues --- 0.27097 0.28817 0.29462 0.29495 0.30289 Eigenvalues --- 0.31779 0.33381 0.33678 0.34440 0.34532 Eigenvalues --- 0.34609 0.34703 0.34773 0.34819 0.35341 Eigenvalues --- 0.35415 0.35445 0.35473 0.35497 0.35519 Eigenvalues --- 0.35715 0.35841 0.35956 0.36197 0.36344 Eigenvalues --- 0.38034 0.39073 0.40967 0.41754 0.42321 Eigenvalues --- 0.42982 0.43195 0.45393 0.45914 0.46510 Eigenvalues --- 0.46759 0.46789 0.47034 0.47396 0.47642 Eigenvalues --- 0.47732 0.48033 0.49277 0.50955 0.52183 Eigenvalues --- 0.52743 0.53620 0.54067 0.56232 0.59072 Eigenvalues --- 0.63998 0.65824 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.21074610D-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= 2.44640602D-03 Quartic linear search produced a step of -0.73246. Iteration 1 RMS(Cart)= 0.00006481 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 -0.00000 0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 -0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 0.00000 2.72833 R10 2.49726 0.00000 -0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 -0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 -0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 -0.00000 0.00000 -0.00000 2.89950 R24 2.84221 0.00000 -0.00000 0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 -0.00000 0.00000 -0.00000 2.65043 R34 2.64919 0.00000 -0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64996 0.00000 -0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64807 R40 2.61965 0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 -0.00000 0.00000 0.00000 2.04612 R47 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 -0.00000 0.00000 0.00000 1.86236 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 -0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 -0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 -0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20825 0.00000 -0.00000 0.00000 0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 -0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 0.00000 -0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 -0.00000 -0.00000 0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 0.00000 1.86944 A24 1.90873 0.00000 -0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 -0.00000 -0.00000 -0.00000 1.94515 A28 1.92921 -0.00000 -0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 0.00000 -0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 0.00000 -0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 -0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 -0.00000 0.00000 0.00000 1.89018 A39 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.242637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961529 7.976003 6.687841 2 9 0 -2.023087 10.801279 2.789501 3 9 0 2.366712 9.389101 -0.064337 4 8 0 1.086748 8.437022 4.451655 5 7 0 1.114426 11.198113 5.101793 6 7 0 2.091452 10.926300 5.993010 7 7 0 2.730130 12.591113 4.598076 8 7 0 -0.482860 7.381265 6.490161 9 7 0 3.758038 4.204022 11.986481 10 6 0 3.033976 11.786320 5.648978 11 6 0 1.514332 12.187921 4.279503 12 6 0 -0.113740 10.439116 5.102067 13 6 0 -0.055704 9.197593 4.168444 14 6 0 -1.347711 8.334915 4.370512 15 6 0 -1.351971 7.106910 3.450615 16 6 0 -1.466676 7.890372 5.802412 17 6 0 -2.180322 7.281669 8.048489 18 6 0 -0.859613 7.036332 7.770411 19 6 0 2.978100 4.688785 11.273365 20 6 0 0.127346 6.443655 8.683986 21 6 0 -0.104996 6.381750 10.065770 22 6 0 0.823575 5.805876 10.917184 23 6 0 2.016613 5.283108 10.397739 24 6 0 2.264139 5.348666 9.020037 25 6 0 1.326389 5.923913 8.176571 26 6 0 0.056278 9.652065 2.717143 27 6 0 1.174333 9.306673 1.956456 28 6 0 1.280428 9.737436 0.642411 29 6 0 0.305006 10.513600 0.034955 30 6 0 -0.814915 10.866123 0.781473 31 6 0 -0.918334 10.434418 2.093898 32 1 0 3.973674 11.838204 6.182021 33 1 0 0.894653 12.578381 3.484228 34 1 0 0.938655 8.021963 5.322110 35 1 0 -2.212206 8.961713 4.133312 36 1 0 -2.730367 7.073679 8.954872 37 1 0 -1.012069 6.804459 10.485787 38 1 0 0.637439 5.765108 11.985060 39 1 0 3.188151 4.946244 8.618715 40 1 0 1.513791 5.969202 7.109643 41 1 0 1.956535 8.704873 2.401834 42 1 0 0.423456 10.832050 -0.994589 43 1 0 -1.610098 11.470808 0.359329 44 1 0 -0.937253 11.094402 4.812071 45 1 0 -0.271833 10.114798 6.132283 46 1 0 -0.462466 6.499225 3.630800 47 1 0 -2.238466 6.494147 3.634438 48 1 0 -1.357518 7.412321 2.401442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905091 0.000000 3 F 8.716588 5.423004 0.000000 4 O 4.647754 4.245415 4.789462 0.000000 5 N 5.432399 3.917673 5.615126 2.836735 0.000000 6 N 5.892339 5.216084 6.255414 3.095433 1.350085 7 N 7.619799 5.391430 5.667719 4.469744 2.191957 8 N 2.556676 5.269126 7.423807 2.780971 4.364312 9 N 9.351792 12.709432 13.192537 9.045865 10.163903 10 C 7.179404 5.892436 6.231683 4.055006 2.080882 11 C 6.601037 4.081203 5.237260 3.779114 1.347518 12 C 4.085525 3.020717 5.826397 2.423342 1.443769 13 C 4.035278 2.888580 4.880698 1.401383 2.498485 14 C 2.846619 3.006440 5.880148 2.437950 3.846400 15 C 3.718284 3.812589 5.602846 2.952732 5.054447 16 C 1.739512 4.226181 7.166575 2.939957 4.253717 17 C 1.715735 6.330035 9.535971 4.994577 5.905668 18 C 2.544207 6.351218 8.793632 4.094435 5.323417 19 C 8.192193 11.590963 12.288622 8.010132 9.161492 20 C 3.984199 7.639255 9.498609 4.775625 6.034178 21 C 4.702321 8.726707 10.852307 6.096120 7.023205 22 C 6.076496 9.955741 11.653950 6.985359 7.935967 23 C 6.767342 10.230087 11.244411 6.794684 7.990511 24 C 6.296796 9.323673 9.942911 5.638644 7.133758 25 C 4.981328 8.001763 9.000131 4.499793 6.108713 26 C 5.261444 2.376907 3.625450 2.355150 3.032573 27 C 6.423555 3.626473 2.347800 2.643858 3.670733 28 C 7.592370 4.081050 1.341955 4.029756 4.695447 29 C 7.833936 3.618052 2.350530 4.942726 5.176540 30 C 6.917076 2.344368 3.608288 4.794486 4.743178 31 C 5.596674 1.356071 4.067210 3.683608 3.709822 32 H 7.954213 6.967464 6.899088 4.785033 3.122804 33 H 6.805526 3.486252 4.993073 4.257191 2.137746 34 H 4.132647 4.786504 5.737789 0.975652 3.188630 35 H 2.838790 2.285957 6.226508 3.355554 4.123823 36 H 2.450928 7.239271 10.615437 6.058715 6.829319 37 H 4.426884 8.730954 11.375485 6.594016 7.267294 38 H 6.775039 10.816642 12.700853 8.005822 8.782051 39 H 7.122238 9.768223 9.788214 5.828019 7.466923 40 H 4.922769 7.383909 7.993070 3.652041 5.615377 41 H 6.564181 4.514709 2.591990 2.242775 3.770301 42 H 8.867631 4.506202 2.593014 5.986460 6.146326 43 H 7.354597 2.554322 4.508660 5.764024 5.476162 44 H 4.164207 2.314249 6.132177 3.359784 2.074628 45 H 3.481028 3.835668 6.773969 2.735906 2.038920 46 H 4.215648 4.653063 5.478108 2.613222 5.170102 47 H 3.470156 4.394508 6.577945 3.936961 5.960060 48 H 4.611269 3.475429 4.884426 3.350794 5.266367 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409253 6.406700 0.000000 9 N 9.159051 11.224457 7.634764 0.000000 10 C 1.321493 1.358091 5.699143 9.908554 0.000000 11 C 2.204736 1.319930 5.655062 11.321412 2.084721 12 C 2.427756 3.601762 3.378389 10.062914 3.467303 13 C 3.305714 4.411511 2.978570 10.030059 4.294137 14 C 4.601697 5.898795 2.479985 10.056636 5.722399 15 C 5.736607 6.932293 3.173242 10.363395 6.779838 16 C 4.681181 6.415650 1.303873 8.895478 5.954647 17 C 5.979664 8.012994 2.306444 7.761689 7.296467 18 C 5.196132 7.335227 1.378391 6.864396 6.497915 19 C 8.220394 10.347355 6.488970 1.162683 9.056039 20 C 5.585084 7.826901 2.462586 5.394845 6.797341 21 C 6.485730 8.745845 3.731861 4.832667 7.653141 22 C 7.216213 9.466019 4.877207 3.510044 8.270766 23 C 7.159110 9.356930 5.091050 2.592507 8.116497 24 C 6.348441 8.498466 4.251792 3.513081 7.307535 25 C 5.511545 7.695951 2.870755 4.835945 6.608509 26 C 4.061639 4.396065 4.436538 11.371228 4.692269 27 C 4.445005 4.492906 5.196920 11.546168 4.820958 28 C 5.540764 5.088456 6.546519 12.862548 5.686701 29 C 6.233790 5.569502 7.218168 13.948949 6.370585 30 C 5.967471 5.487202 6.696538 13.814764 6.273223 31 C 4.950135 4.922756 5.370150 12.591644 5.485161 32 H 2.100013 2.149920 6.310305 9.592653 1.081600 33 H 3.233526 2.147043 6.159805 12.272619 3.144870 34 H 3.195969 4.960921 1.948215 8.181653 4.320601 35 H 5.083261 6.149409 3.323130 10.952246 6.148013 36 H 6.845819 8.901728 3.349730 7.715244 8.146506 37 H 6.841524 9.063915 4.071584 5.636335 8.036425 38 H 8.040940 10.273326 5.836176 3.489288 9.063350 39 H 6.622548 8.649817 4.892482 3.495356 7.458535 40 H 5.114037 7.185900 2.522755 5.651199 6.187355 41 H 4.224865 4.530429 4.941357 10.740975 4.604361 42 H 7.184542 6.300234 8.291611 14.951869 7.201558 43 H 6.762863 6.169248 7.455342 14.724596 7.046088 44 H 3.255139 3.966816 4.099981 10.999784 4.117016 45 H 2.502608 4.183026 2.764925 9.243850 3.735765 46 H 5.630411 6.945458 2.992383 9.638362 6.652182 47 H 6.629859 7.923922 3.467605 10.533725 7.737190 48 H 6.094489 6.953700 4.181341 11.328507 6.997397 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379262 1.554477 0.000000 14 C 4.800544 2.546668 1.566629 0.000000 15 C 5.892318 3.919707 2.562526 1.534349 0.000000 16 C 5.447438 2.969346 2.523791 1.504031 2.481515 17 C 7.206041 4.787655 4.820738 3.915365 4.675163 18 C 6.660399 4.388089 4.276855 3.672039 4.348337 19 C 10.358270 8.983914 8.945011 8.925037 9.262411 20 C 7.370196 5.371404 5.292240 4.935455 5.478728 21 C 8.355521 6.410979 6.535278 6.147776 6.770604 22 C 9.233983 7.494068 7.604102 7.346389 7.885134 23 C 9.239131 7.692007 7.643416 7.547163 7.933230 24 C 8.355254 6.849634 6.613158 6.601608 6.869216 25 C 7.379719 5.649213 5.356514 5.239258 5.559474 26 C 3.316241 2.517184 1.524913 2.537656 2.999826 27 C 3.716683 3.582796 2.533334 3.623905 3.667926 28 C 4.391813 4.724890 3.809145 4.772098 4.662102 29 C 4.720383 5.084931 4.352898 5.125934 5.100769 30 C 4.405537 4.397899 3.851229 4.424035 4.641598 31 C 3.710729 3.113916 2.564685 3.126539 3.619534 32 H 3.128935 4.453168 5.221418 6.623574 7.629430 33 H 1.081168 2.865435 3.577857 4.880646 5.914850 34 H 4.332855 2.645483 1.924006 2.496186 3.096252 35 H 4.931214 2.743130 2.169648 1.093842 2.155545 36 H 8.126008 5.746043 5.880027 4.951646 5.674321 37 H 8.595483 6.557604 6.822796 6.312807 7.049869 38 H 10.069611 8.353815 8.565155 8.278047 8.865378 39 H 8.606527 7.310331 6.957117 7.078443 7.210439 40 H 6.832434 5.163270 4.640741 4.613852 4.784920 41 H 3.981558 3.819018 2.722644 3.864014 3.820947 42 H 5.553778 6.132878 5.436723 6.177138 6.065365 43 H 5.063998 5.079078 4.700319 5.098260 5.354090 44 H 2.736728 1.091636 2.188440 2.824573 4.233868 45 H 3.304696 1.091569 2.178220 2.725680 4.171981 46 H 6.057211 4.220069 2.781314 2.168085 1.092230 47 H 6.849720 4.714995 3.515428 2.173403 1.093227 48 H 5.880560 4.242858 2.829171 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229558 1.371783 0.000000 19 C 7.741933 6.613032 5.701729 0.000000 20 C 3.596855 2.536032 1.469685 4.232168 0.000000 21 C 4.722958 3.030883 2.503317 3.718858 1.402548 22 C 5.979236 4.408035 3.774828 2.452904 2.424596 23 C 6.328361 5.208405 4.271923 1.429825 2.802346 24 C 5.543678 4.943039 3.763988 2.454113 2.424420 25 C 4.159904 3.762569 2.486171 3.720729 1.401893 26 C 3.865467 6.248553 5.763370 10.314074 6.775114 27 C 4.875676 7.243426 6.564561 10.553827 7.385981 28 C 6.130566 8.535665 7.917330 11.890675 8.766158 29 C 6.579038 8.991049 8.560667 12.937379 9.560427 30 C 5.872794 8.217188 7.969602 12.752500 9.104713 31 C 4.530554 6.854895 6.616134 11.509001 7.774889 32 H 6.732524 7.881458 6.995829 8.833298 7.082036 33 H 5.738230 7.638267 7.222405 11.280831 8.078436 34 H 2.456343 4.208229 3.193652 7.119470 3.801512 35 H 2.118839 4.260537 4.331869 9.807015 5.702873 36 H 3.493122 1.080434 2.214512 6.606794 2.938849 37 H 4.829066 2.744625 2.729519 4.584518 2.162160 38 H 6.867983 5.073098 4.649779 2.672766 3.408476 39 H 6.186022 5.882165 4.633841 2.675364 3.408082 40 H 3.779277 4.031187 2.684851 4.595677 2.150788 41 H 4.893436 7.143095 6.287793 9.791661 6.922751 42 H 7.643644 10.057939 9.637374 13.955953 10.631111 43 H 6.516689 8.774806 8.669022 13.644177 9.878810 44 H 3.395124 5.153305 5.022523 9.905061 6.144473 45 H 2.546475 3.916733 3.536368 8.150730 4.488632 46 H 2.767603 4.804084 4.193160 8.574613 5.087795 47 H 2.691694 4.484129 4.393344 9.424707 5.576518 48 H 3.436138 5.708171 5.405099 10.243351 6.527901 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788121 2.425578 1.401296 0.000000 25 C 2.414032 2.788855 2.412598 1.386261 0.000000 26 C 8.045079 9.089696 9.051092 7.944833 6.731839 27 C 8.715093 9.626695 9.389024 8.169925 7.082091 28 C 10.098501 11.010760 10.749392 9.508607 8.444444 29 C 10.856221 11.868213 11.733497 10.547343 9.401828 30 C 10.334977 11.446544 11.474327 10.382526 9.148666 31 C 8.979776 10.114742 10.203121 9.163209 7.898249 32 H 7.841680 8.290589 8.035649 7.286354 6.779763 33 H 9.094737 10.055879 10.113182 9.208119 8.153921 34 H 5.126580 6.019064 5.867311 4.751641 3.563720 35 H 6.803719 8.074415 8.405836 7.547970 6.172343 36 H 2.933502 4.253057 5.274640 5.284411 4.287771 37 H 1.085301 2.133743 3.390453 3.873150 3.402385 38 H 2.148286 1.084744 2.157320 3.407482 3.873559 39 H 3.872914 3.407806 2.156596 1.084805 2.148833 40 H 3.395490 3.873040 3.396341 2.144223 1.084207 41 H 8.269385 9.066364 8.697505 7.426935 6.440373 42 H 11.933817 12.934947 12.771612 11.564963 10.441038 43 H 11.062497 12.226304 12.337355 11.291510 10.024982 44 H 7.106553 8.266887 8.584646 7.808288 6.570988 45 H 5.425477 6.531615 6.839322 6.122604 4.929192 46 H 6.445962 7.431421 7.308641 6.148336 4.918843 47 H 6.776898 7.930208 8.081742 7.112682 5.802097 48 H 7.834079 8.936201 8.936390 7.821820 6.539940 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668383 5.665717 6.508001 7.280118 7.282955 33 H 3.139207 3.621655 4.036795 4.063064 3.627580 34 H 3.197135 3.610215 4.995922 5.879096 5.637520 35 H 2.761909 4.040588 4.998662 5.053834 4.100491 36 H 7.302241 8.319301 9.606200 10.030526 9.211733 37 H 8.342785 9.153738 10.523780 11.167467 10.521868 38 H 10.066800 10.649124 12.035303 12.863270 12.395566 39 H 8.172021 8.213069 9.498229 10.629624 10.606218 40 H 5.914548 6.148926 7.488601 8.494936 8.333573 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405769 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165431 1.084511 44 H 2.730597 3.976092 4.913810 4.970048 4.038911 45 H 3.461930 4.492438 5.717570 6.137524 5.430525 46 H 3.323291 3.655723 4.738582 5.443742 5.226154 47 H 4.009954 4.730024 5.643914 5.965026 5.411107 48 H 2.667384 3.193251 3.931807 4.240540 3.853241 31 32 33 34 35 31 C 0.000000 32 H 6.528025 0.000000 33 H 3.133133 4.160086 0.000000 34 H 4.437307 4.951210 4.913318 0.000000 35 H 2.828811 7.122957 4.811879 3.496325 0.000000 36 H 7.851814 8.679491 8.565656 5.249564 5.203902 37 H 9.143806 8.289670 9.273382 5.652539 6.815278 38 H 11.047985 9.038154 10.897293 7.041238 8.943640 39 H 9.463430 7.352118 9.480117 5.038639 8.087439 40 H 7.142204 6.430917 7.563612 2.782065 5.629984 41 H 3.369128 5.308147 4.159716 3.167090 4.521325 42 H 3.390762 8.069704 4.830269 6.932727 6.061373 43 H 2.135736 8.075718 4.155176 6.558953 4.571765 44 H 2.797213 5.152398 2.705780 3.635801 2.575768 45 H 4.102277 4.582240 3.800281 2.549827 3.015052 46 H 4.249191 7.395455 6.230522 2.672527 3.062345 47 H 4.431901 8.581364 6.845211 3.908523 2.517627 48 H 3.069289 7.893213 5.738718 3.764887 2.475980 36 37 38 39 40 36 H 0.000000 37 H 2.317052 0.000000 38 H 4.715561 2.459461 0.000000 39 H 6.298240 4.957899 4.302202 0.000000 40 H 4.757900 4.298368 4.957755 2.475322 0.000000 41 H 8.220106 8.818984 10.110413 7.368431 5.462910 42 H 11.093409 12.250766 13.935243 11.606114 9.513922 43 H 9.719727 11.165912 13.143974 11.567652 9.251653 44 H 6.045185 7.113386 9.073742 8.325223 6.128142 45 H 4.822841 5.518993 7.348576 6.698341 4.618403 46 H 5.815420 6.883755 8.458273 6.373229 4.035947 47 H 5.374461 6.967160 8.862010 7.529089 5.141211 48 H 6.704239 8.114522 9.926676 8.086972 5.700365 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525163 0.000000 44 H 4.460168 5.969728 4.518994 0.000000 45 H 4.568344 7.196540 6.079204 1.773519 0.000000 46 H 3.496685 6.399411 6.061041 4.768278 4.400696 47 H 4.899455 6.879762 5.990688 4.923649 4.818297 48 H 3.557195 5.138039 4.550312 4.421026 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773748 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303394 0.0721999 0.0654490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2813825704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000016 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000034 0.000022 -0.000030 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 -0.000001063 -0.000000871 2 9 0.000000020 -0.000000221 -0.000000159 3 9 0.000000899 0.000001287 0.000000574 4 8 0.000000214 0.000000331 0.000000118 5 7 -0.000000549 -0.000000075 0.000000600 6 7 -0.000001050 0.000000903 0.000000766 7 7 -0.000001033 0.000001171 0.000001689 8 7 0.000000026 -0.000000382 -0.000000419 9 7 -0.000000317 -0.000000082 0.000000142 10 6 -0.000000284 0.000000084 0.000000575 11 6 -0.000000524 0.000000248 0.000000492 12 6 -0.000000443 0.000000107 0.000000211 13 6 0.000000059 -0.000000110 -0.000000100 14 6 0.000000273 -0.000000189 -0.000000431 15 6 0.000000763 -0.000000232 -0.000000597 16 6 0.000000117 -0.000000479 -0.000000436 17 6 -0.000000122 -0.000000833 -0.000000658 18 6 -0.000000084 -0.000000684 -0.000000370 19 6 -0.000000295 -0.000000150 -0.000000024 20 6 -0.000000084 -0.000000499 -0.000000420 21 6 -0.000000515 -0.000000977 -0.000000465 22 6 -0.000000442 -0.000000666 -0.000000282 23 6 -0.000000206 -0.000000315 -0.000000170 24 6 0.000000104 -0.000000085 0.000000145 25 6 -0.000000011 0.000000208 -0.000000060 26 6 0.000000262 0.000000349 0.000000135 27 6 0.000000475 0.000000748 0.000000283 28 6 0.000000837 0.000000861 0.000000378 29 6 0.000000642 0.000000721 0.000000305 30 6 0.000000365 0.000000413 0.000000041 31 6 0.000000310 0.000000101 0.000000166 32 1 -0.000000955 0.000000794 0.000001240 33 1 -0.000000634 0.000000371 0.000000664 34 1 0.000000146 0.000000194 0.000000169 35 1 0.000000241 -0.000000332 -0.000000417 36 1 -0.000000421 -0.000001161 -0.000000884 37 1 -0.000000675 -0.000001097 -0.000000523 38 1 -0.000000693 -0.000000864 -0.000000344 39 1 0.000000178 0.000000291 0.000000096 40 1 0.000000278 0.000000039 -0.000000120 41 1 0.000000596 0.000000821 0.000000320 42 1 0.000000788 0.000000939 0.000000318 43 1 0.000000371 0.000000252 -0.000000027 44 1 -0.000000468 -0.000000208 0.000000019 45 1 -0.000000548 -0.000000298 0.000000081 46 1 0.000000849 0.000000100 -0.000000523 47 1 0.000000868 -0.000000388 -0.000000756 48 1 0.000000848 0.000000056 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000088 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 18 DE= 4.73D-11 DEPred=-6.24D-11 R=-7.58D-01 Trust test=-7.58D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00317 0.00328 0.00773 Eigenvalues --- 0.00949 0.01135 0.01291 0.01523 0.01615 Eigenvalues --- 0.01793 0.01870 0.01992 0.02055 0.02068 Eigenvalues --- 0.02129 0.02137 0.02170 0.02174 0.02175 Eigenvalues --- 0.02182 0.02203 0.02207 0.02211 0.02228 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02282 Eigenvalues --- 0.02347 0.02478 0.02500 0.02988 0.03133 Eigenvalues --- 0.04339 0.04630 0.04849 0.05097 0.05472 Eigenvalues --- 0.05571 0.05625 0.05951 0.06490 0.06529 Eigenvalues --- 0.06983 0.08292 0.08401 0.09497 0.12652 Eigenvalues --- 0.15440 0.15593 0.15774 0.15940 0.15994 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16010 0.16030 0.16230 0.16861 0.17748 Eigenvalues --- 0.19031 0.19239 0.20476 0.22048 0.22080 Eigenvalues --- 0.22357 0.22934 0.23260 0.23492 0.23712 Eigenvalues --- 0.24067 0.24460 0.24745 0.24865 0.24991 Eigenvalues --- 0.24997 0.25108 0.25302 0.25808 0.26502 Eigenvalues --- 0.27079 0.28773 0.29475 0.29704 0.30255 Eigenvalues --- 0.31893 0.33437 0.33833 0.34455 0.34529 Eigenvalues --- 0.34614 0.34655 0.34759 0.34823 0.35347 Eigenvalues --- 0.35415 0.35450 0.35477 0.35492 0.35514 Eigenvalues --- 0.35681 0.35857 0.35967 0.36210 0.36361 Eigenvalues --- 0.38072 0.39340 0.40841 0.41745 0.42307 Eigenvalues --- 0.42990 0.43340 0.45387 0.45973 0.46596 Eigenvalues --- 0.46773 0.46814 0.47051 0.47522 0.47602 Eigenvalues --- 0.47731 0.48066 0.49675 0.50918 0.52133 Eigenvalues --- 0.52942 0.53809 0.54046 0.56167 0.59073 Eigenvalues --- 0.63787 0.66028 1.26309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.72129030D-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= 1.94692550D-03 Quartic linear search produced a step of -0.69421. Iteration 1 RMS(Cart)= 0.00006746 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 3.28720 -0.00000 0.00000 -0.00000 0.00000 3.28720 R2 3.24227 0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84371 0.00000 -0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 -0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 -0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 -0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R13 2.46396 0.00000 -0.00000 0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 -0.00000 0.00000 2.59229 R30 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 -0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 -0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64807 -0.00000 -0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 -0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 -0.00000 0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 -0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 -0.00000 -0.00000 1.56326 A2 1.86236 -0.00000 -0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 -0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 -0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 -0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 0.00000 2.14605 A14 2.20826 0.00000 -0.00000 0.00000 0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 0.00000 1.96925 A16 1.90298 0.00000 -0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 -0.00000 0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 -0.00000 -0.00000 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1.98138 0.00000 -0.00000 0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 -0.00000 -0.00000 -0.00000 2.13888 A41 2.16264 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10760 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A44 2.24691 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 -0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 0.00000 -0.00000 0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07364 -0.00000 -0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07638 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 0.00000 2.09165 A55 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 -0.00000 0.00000 -0.00000 2.09052 A57 2.09464 -0.00000 0.00000 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0.00000 0.00000 3.13846 D100 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 -0.00000 -0.00000 -0.00000 -3.12636 D102 0.01108 0.00000 -0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 -0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 -0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 -0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 -0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.594610D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975979 6.687837 2 9 0 -2.023077 10.801302 2.789507 3 9 0 2.366692 9.389062 -0.064347 4 8 0 1.086735 8.437004 4.451650 5 7 0 1.114454 11.198092 5.101791 6 7 0 2.091481 10.926260 5.993002 7 7 0 2.730172 12.591077 4.598078 8 7 0 -0.482869 7.381283 6.490168 9 7 0 3.758065 4.204081 11.986484 10 6 0 3.034019 11.786262 5.648964 11 6 0 1.514370 12.187899 4.279505 12 6 0 -0.113724 10.439115 5.102066 13 6 0 -0.055709 9.197589 4.168444 14 6 0 -1.347726 8.334931 4.370519 15 6 0 -1.352014 7.106930 3.450616 16 6 0 -1.466688 7.890381 5.802417 17 6 0 -2.180339 7.281644 8.048483 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978120 4.688833 11.273368 20 6 0 0.127341 6.443663 8.683988 21 6 0 -0.105052 6.381650 10.065759 22 6 0 0.823528 5.805790 10.917172 23 6 0 2.016625 5.283142 10.397742 24 6 0 2.264200 5.348807 9.020055 25 6 0 1.326441 5.924040 8.176588 26 6 0 0.056273 9.652060 2.717142 27 6 0 1.174321 9.306652 1.956450 28 6 0 1.280416 9.737413 0.642405 29 6 0 0.305002 10.513589 0.034952 30 6 0 -0.814912 10.866128 0.781475 31 6 0 -0.918331 10.434425 2.093901 32 1 0 3.973720 11.838130 6.182002 33 1 0 0.894692 12.578375 3.484237 34 1 0 0.938642 8.021955 5.322109 35 1 0 -2.212213 8.961744 4.133330 36 1 0 -2.730388 7.073644 8.954860 37 1 0 -1.012173 6.804260 10.485770 38 1 0 0.637351 5.764938 11.985039 39 1 0 3.188256 4.946478 8.618742 40 1 0 1.513883 5.969408 7.109671 41 1 0 1.956516 8.704842 2.401826 42 1 0 0.423451 10.832037 -0.994593 43 1 0 -1.610088 11.470824 0.359334 44 1 0 -0.937226 11.094413 4.812071 45 1 0 -0.271821 10.114798 6.132283 46 1 0 -0.462511 6.499236 3.630782 47 1 0 -2.238512 6.494173 3.634453 48 1 0 -1.357579 7.412345 2.401445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647760 4.245415 4.789461 0.000000 5 N 5.432436 3.917678 5.615129 2.836733 0.000000 6 N 5.892373 5.216088 6.255413 3.095428 1.350085 7 N 7.619837 5.391438 5.667736 4.469748 2.191958 8 N 2.556676 5.269123 7.423802 2.780963 4.364293 9 N 9.351796 12.709418 13.192516 9.045848 10.163851 10 C 7.179440 5.892441 6.231679 4.054998 2.080883 11 C 6.601075 4.081210 5.237269 3.779116 1.347518 12 C 4.085562 3.020718 5.826397 2.423343 1.443768 13 C 4.035292 2.888580 4.880697 1.401383 2.498485 14 C 2.846618 3.006439 5.880147 2.437950 3.846398 15 C 3.718259 3.812581 5.602845 2.952738 5.054449 16 C 1.739513 4.226187 7.166573 2.939955 4.253719 17 C 1.715735 6.330051 9.535970 4.994580 5.905694 18 C 2.544208 6.351224 8.793629 4.094433 5.323418 19 C 8.192197 11.590951 12.288604 8.010116 9.161445 20 C 3.984200 7.639255 9.498602 4.775618 6.034163 21 C 4.702320 8.726739 10.852331 6.096151 7.023268 22 C 6.076496 9.955764 11.653968 6.985381 7.936008 23 C 6.767346 10.230079 11.244396 6.794671 7.990472 24 C 6.296802 9.323634 9.942863 5.638591 7.133641 25 C 4.981334 8.001724 9.000084 4.499735 6.108596 26 C 5.261456 2.376908 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643857 3.670735 28 C 7.592376 4.081050 1.341955 4.029755 4.695450 29 C 7.833945 3.618052 2.350530 4.942725 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743183 31 C 5.596691 1.356071 4.067210 3.683608 3.709826 32 H 7.954247 6.967468 6.899084 4.785025 3.122804 33 H 6.805564 3.486261 4.993090 4.257197 2.137746 34 H 4.132652 4.786504 5.737789 0.975652 3.188620 35 H 2.838793 2.285958 6.226514 3.355553 4.123819 36 H 2.450926 7.239289 10.615436 6.058719 6.829351 37 H 4.426882 8.731021 11.375539 6.594078 7.267429 38 H 6.775037 10.816683 12.700890 8.005862 8.782135 39 H 7.122245 9.768159 9.788134 5.827935 7.466745 40 H 4.922780 7.383840 7.992988 3.651926 5.615181 41 H 6.564183 4.514709 2.591990 2.242774 3.770301 42 H 8.867639 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554322 4.508660 5.764023 5.476167 44 H 4.164255 2.314249 6.132174 3.359783 2.074628 45 H 3.481066 3.835665 6.773970 2.735908 2.038921 46 H 4.215631 4.653050 5.478090 2.613222 5.170100 47 H 3.470113 4.394508 6.577948 3.936961 5.960059 48 H 4.611243 3.475415 4.884438 3.350811 5.266374 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409230 6.406683 0.000000 9 N 9.158986 11.224384 7.634764 0.000000 10 C 1.321493 1.358091 5.699120 9.908475 0.000000 11 C 2.204736 1.319930 5.655046 11.321354 2.084722 12 C 2.427757 3.601762 3.378377 10.062883 3.467303 13 C 3.305713 4.411516 2.978563 10.030043 4.294134 14 C 4.601693 5.898797 2.479987 10.056637 5.722395 15 C 5.736607 6.932300 3.173257 10.363421 6.779836 16 C 4.681180 6.415654 1.303872 8.895479 5.954646 17 C 5.979688 8.013020 2.306443 7.761694 7.296493 18 C 5.196129 7.335226 1.378391 6.864397 6.497911 19 C 8.220334 10.347291 6.488970 1.162684 9.055968 20 C 5.585063 7.826882 2.462587 5.394846 6.797317 21 C 6.485799 8.745914 3.731871 4.832666 7.653214 22 C 7.216258 9.466064 4.877214 3.510044 8.270813 23 C 7.159059 9.356878 5.091051 2.592506 8.116438 24 C 6.348297 8.498322 4.251784 3.513081 7.307374 25 C 5.511401 7.695815 2.870744 4.835945 6.608355 26 C 4.061639 4.396075 4.436533 11.371211 4.692267 27 C 4.445004 4.492918 5.196914 11.546149 4.820955 28 C 5.540764 5.088471 6.546515 12.862529 5.686699 29 C 6.233792 5.569518 7.218164 13.948931 6.370586 30 C 5.967474 5.487215 6.696535 13.814747 6.273227 31 C 4.950137 4.922766 5.370146 12.591628 5.485163 32 H 2.100013 2.149920 6.310280 9.592560 1.081600 33 H 3.233526 2.147043 6.159794 12.272568 3.144870 34 H 3.195954 4.960915 1.948208 8.181638 4.320585 35 H 5.083255 6.149408 3.323127 10.952242 6.148009 36 H 6.845851 8.901760 3.349730 7.715255 8.146540 37 H 6.841675 9.064067 4.071603 5.636333 8.036585 38 H 8.041035 10.273425 5.836186 3.489288 9.063455 39 H 6.622328 8.649594 4.892470 3.495357 7.458286 40 H 5.113800 7.185677 2.522735 5.651198 6.187105 41 H 4.224862 4.530440 4.941351 10.740954 4.604354 42 H 7.184544 6.300250 8.291608 14.951850 7.201559 43 H 6.762867 6.169261 7.455340 14.724579 7.046093 44 H 3.255140 3.966813 4.099974 10.999757 4.117018 45 H 2.502612 4.183026 2.764910 9.243822 3.735769 46 H 5.630408 6.945460 2.992409 9.638400 6.652175 47 H 6.629855 7.923927 3.467615 10.533749 7.737186 48 H 6.094497 6.953716 4.181357 11.328537 6.997405 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892322 3.919708 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481515 17 C 7.206068 4.787682 4.820747 3.915364 4.675150 18 C 6.660401 4.388095 4.276856 3.672041 4.348342 19 C 10.358218 8.983886 8.944996 8.925038 9.262435 20 C 7.370181 5.371398 5.292236 4.935457 5.478741 21 C 8.355585 6.411033 6.535310 6.147789 6.770603 22 C 9.234025 7.494105 7.604124 7.346399 7.885139 23 C 9.239089 7.691985 7.643404 7.547165 7.933253 24 C 8.355133 6.849554 6.613111 6.601601 6.869254 25 C 7.379601 5.649130 5.356462 5.239249 5.559511 26 C 3.316248 2.517184 1.524913 2.537656 2.999824 27 C 3.716691 3.582796 2.533334 3.623905 3.667926 28 C 4.391823 4.724890 3.809145 4.772098 4.662100 29 C 4.720393 5.084931 4.352898 5.125934 5.100764 30 C 4.405547 4.397899 3.851230 4.424035 4.641591 31 C 3.710737 3.113916 2.564685 3.126539 3.619528 32 H 3.128936 4.453168 5.221415 6.623569 7.629428 33 H 1.081168 2.865433 3.577864 4.880651 5.914857 34 H 4.332849 2.645478 1.924005 2.496188 3.096266 35 H 4.931214 2.743125 2.169647 1.093842 2.155545 36 H 8.126040 5.746073 5.880037 4.951645 5.674304 37 H 8.595622 6.557716 6.822863 6.312832 7.049857 38 H 10.069700 8.353883 8.565196 8.278062 8.865376 39 H 8.606338 7.310208 6.957041 7.078429 7.210488 40 H 6.832238 5.163125 4.640646 4.613834 4.784978 41 H 3.981565 3.819017 2.722644 3.864014 3.820950 42 H 5.553788 6.132878 5.436723 6.177138 6.065359 43 H 5.064008 5.079078 4.700320 5.098260 5.354082 44 H 2.736725 1.091636 2.188440 2.824574 4.233867 45 H 3.304696 1.091569 2.178219 2.725675 4.171981 46 H 6.057209 4.220068 2.781309 2.168085 1.092230 47 H 6.849724 4.714995 3.515428 2.173403 1.093226 48 H 5.880571 4.242861 2.829178 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741933 6.613037 5.701730 0.000000 20 C 3.596856 2.536033 1.469685 4.232170 0.000000 21 C 4.722966 3.030876 2.503318 3.718857 1.402549 22 C 5.979242 4.408031 3.774828 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429824 2.802348 24 C 5.543673 4.943049 3.763989 2.454113 2.424421 25 C 4.159899 3.762580 2.486172 3.720729 1.401893 26 C 3.865469 6.248560 5.763372 10.314059 6.775110 27 C 4.875676 7.243429 6.564560 10.553810 7.385976 28 C 6.130565 8.535667 7.917330 11.890658 8.766152 29 C 6.579039 8.991055 8.560668 12.937362 9.560423 30 C 5.872797 8.217197 7.969605 12.752486 9.104711 31 C 4.530558 6.854907 6.616138 11.508987 7.774887 32 H 6.732522 7.881482 6.995823 8.833214 7.082008 33 H 5.738237 7.638293 7.222409 11.280785 8.078424 34 H 2.456342 4.208232 3.193650 7.119456 3.801505 35 H 2.118839 4.260537 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606805 2.938854 37 H 4.829082 2.744608 2.729522 4.584516 2.162161 38 H 6.867991 5.073090 4.649779 2.672766 3.408477 39 H 6.186013 5.882177 4.633841 2.675365 3.408082 40 H 3.779267 4.031204 2.684854 4.595676 2.150788 41 H 4.893434 7.143094 6.287789 9.791642 6.922743 42 H 7.643645 10.057944 9.637375 13.955936 10.631107 43 H 6.516693 8.774818 8.669026 13.644163 9.878809 44 H 3.395135 5.153339 5.022533 9.905037 6.144471 45 H 2.546478 3.916762 3.536374 8.150704 4.488626 46 H 2.767608 4.804079 4.193174 8.574650 5.087819 47 H 2.691686 4.484100 4.393338 9.424729 5.576523 48 H 3.436137 5.708157 5.405105 10.243380 6.527916 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045109 9.089718 9.051080 7.944787 6.731791 27 C 8.715120 9.626715 9.389011 8.169877 7.082042 28 C 10.098528 11.010779 10.749379 9.508560 8.444398 29 C 10.856250 11.868234 11.733484 10.547298 9.401784 30 C 10.335008 11.446566 11.474316 10.382483 9.148625 31 C 8.979807 10.114765 10.203111 9.163167 7.898207 32 H 7.841755 8.290638 8.035580 7.286173 6.779596 33 H 9.094797 10.055919 10.113146 9.208012 8.153818 34 H 5.126608 6.019084 5.867299 4.751592 3.563662 35 H 6.803729 8.074422 8.405834 7.547958 6.172330 36 H 2.933487 4.253051 5.274650 5.284432 4.287792 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157321 3.407482 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395490 3.873039 3.396339 2.144221 1.084207 41 H 8.269411 9.066382 8.697489 7.426883 6.440321 42 H 11.933844 12.934967 12.771599 11.564918 10.440996 43 H 11.062527 12.226326 12.337345 11.291469 10.024943 44 H 7.106609 8.266926 8.584628 7.808217 6.570915 45 H 5.425536 6.531655 6.839301 6.122524 4.929106 46 H 6.445970 7.431436 7.308676 6.148390 4.918898 47 H 6.776873 7.930193 8.081761 7.112733 5.802149 48 H 7.834084 8.936211 8.936416 7.821858 6.539977 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386913 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668382 5.665713 6.507998 7.280119 7.282958 33 H 3.139220 3.621670 4.036813 4.063082 3.627597 34 H 3.197135 3.610215 4.995922 5.879096 5.637520 35 H 2.761912 4.040591 4.998668 5.053840 4.100496 36 H 7.302249 8.319304 9.606203 10.030532 9.211744 37 H 8.342848 9.153797 10.523839 11.167527 10.521931 38 H 10.066841 10.649163 12.035341 12.863309 12.395606 39 H 8.171946 8.212989 9.498151 10.629550 10.606148 40 H 5.914462 6.148836 7.488518 8.494859 8.333500 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165438 43 H 3.412319 3.871350 3.382285 2.165431 1.084511 44 H 2.730595 3.976089 4.913807 4.970045 4.038908 45 H 3.461930 4.492438 5.717571 6.137524 5.430524 46 H 3.323278 3.655707 4.738563 5.443721 5.226135 47 H 4.009956 4.730027 5.643918 5.965029 5.411110 48 H 2.667389 3.193264 3.931816 4.240540 3.853233 31 32 33 34 35 31 C 0.000000 32 H 6.528027 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437307 4.951193 4.913316 0.000000 35 H 2.828815 7.122951 4.811882 3.496325 0.000000 36 H 7.851826 8.679524 8.565687 5.249567 5.203900 37 H 9.143871 8.289836 9.273511 5.652596 6.815300 38 H 11.048026 9.038266 10.897375 7.041273 8.943652 39 H 9.463360 7.351838 9.479949 5.038563 8.087419 40 H 7.142129 6.430650 7.563439 2.781947 5.629962 41 H 3.369128 5.308139 4.159729 3.167090 4.521328 42 H 3.390762 8.069706 4.830287 6.932727 6.061379 43 H 2.135736 8.075723 4.155191 6.558952 4.571770 44 H 2.797211 5.152400 2.705774 3.635797 2.575764 45 H 4.102276 4.582245 3.800278 2.549822 3.015040 46 H 4.249175 7.395449 6.230522 2.672543 3.062345 47 H 4.431903 8.581358 6.845220 3.908529 2.517632 48 H 3.069282 7.893221 5.738731 3.764908 2.475978 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.715545 2.459457 0.000000 39 H 6.298267 4.957898 4.302202 0.000000 40 H 4.757930 4.298369 4.957754 2.475319 0.000000 41 H 8.220106 8.819040 10.110450 7.368347 5.462813 42 H 11.093414 12.250825 13.935282 11.606040 9.513848 43 H 9.719739 11.165976 13.144015 11.567585 9.251585 44 H 6.045223 7.113500 9.073812 8.325110 6.128016 45 H 4.822874 5.519115 7.348648 6.698220 4.618256 46 H 5.815412 6.883750 8.458279 6.373296 4.036028 47 H 5.374426 6.967108 8.861977 7.529164 5.141302 48 H 6.704221 8.114517 9.926680 8.087021 5.700417 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525163 0.000000 44 H 4.460165 5.969726 4.518992 0.000000 45 H 4.568344 7.196540 6.079202 1.773519 0.000000 46 H 3.496673 6.399390 6.061022 4.768275 4.400699 47 H 4.899457 6.879766 5.990690 4.923650 4.818293 48 H 3.557214 5.138038 4.550300 4.421023 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773748 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2818895521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000015 -0.000014 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000031 -0.000023 0.000032 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 780. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 -0.000001078 -0.000000920 2 9 0.000000173 -0.000000271 -0.000000218 3 9 0.000001060 0.000001263 0.000000462 4 8 0.000000246 0.000000258 -0.000000093 5 7 -0.000000486 0.000000521 0.000000316 6 7 -0.000000047 -0.000000637 -0.000000128 7 7 -0.000000075 -0.000000577 -0.000000365 8 7 -0.000000072 -0.000000475 -0.000000095 9 7 -0.000000373 -0.000000077 0.000000134 10 6 -0.000001895 0.000001943 0.000002667 11 6 -0.000000930 0.000001226 0.000001571 12 6 -0.000000752 -0.000000388 0.000000283 13 6 0.000000391 0.000000463 -0.000000252 14 6 0.000000062 -0.000000613 -0.000000266 15 6 0.000000990 -0.000000005 -0.000000505 16 6 0.000000117 -0.000000314 -0.000000549 17 6 -0.000000205 -0.000000825 -0.000000666 18 6 -0.000000075 -0.000000720 -0.000000521 19 6 -0.000000067 -0.000000250 0.000000081 20 6 -0.000000053 -0.000000536 -0.000000271 21 6 -0.000000526 -0.000000755 -0.000000627 22 6 -0.000000199 -0.000000770 -0.000000264 23 6 -0.000000542 -0.000000146 -0.000000186 24 6 0.000000103 -0.000000102 0.000000067 25 6 -0.000000107 0.000000006 -0.000000063 26 6 0.000000065 0.000000320 0.000000237 27 6 0.000000643 0.000000758 0.000000121 28 6 0.000000613 0.000000844 0.000000673 29 6 0.000000605 0.000000799 0.000000213 30 6 0.000000479 0.000000380 -0.000000029 31 6 0.000000145 0.000000130 0.000000346 32 1 -0.000000912 0.000000796 0.000001165 33 1 -0.000000644 0.000000370 0.000000706 34 1 0.000000069 0.000000172 0.000000277 35 1 0.000000176 -0.000000342 -0.000000534 36 1 -0.000000358 -0.000001222 -0.000000831 37 1 -0.000000661 -0.000001026 -0.000000545 38 1 -0.000000671 -0.000000843 -0.000000350 39 1 0.000000154 0.000000256 0.000000129 40 1 0.000000235 0.000000055 -0.000000125 41 1 0.000000602 0.000000825 0.000000298 42 1 0.000000771 0.000000931 0.000000351 43 1 0.000000383 0.000000235 -0.000000022 44 1 -0.000000459 -0.000000139 -0.000000013 45 1 -0.000000423 -0.000000171 0.000000132 46 1 0.000000797 0.000000076 -0.000000514 47 1 0.000000798 -0.000000419 -0.000000799 48 1 0.000000862 0.000000076 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001146 RMS 0.000000136 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 DE= -7.00D-11 DEPred=-1.59D-10 R= 4.39D-01 Trust test= 4.39D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00267 0.00309 0.00335 0.00776 Eigenvalues --- 0.00952 0.01132 0.01292 0.01507 0.01615 Eigenvalues --- 0.01792 0.01870 0.02001 0.02054 0.02068 Eigenvalues --- 0.02129 0.02137 0.02169 0.02174 0.02174 Eigenvalues --- 0.02182 0.02203 0.02205 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02261 0.02274 0.02283 Eigenvalues --- 0.02343 0.02478 0.02504 0.03103 0.03680 Eigenvalues --- 0.04267 0.04627 0.04851 0.05096 0.05462 Eigenvalues --- 0.05549 0.05622 0.05947 0.06471 0.06511 Eigenvalues --- 0.06968 0.08247 0.08367 0.09444 0.12638 Eigenvalues --- 0.15098 0.15306 0.15755 0.15911 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16010 0.16032 0.16169 0.16774 0.17825 Eigenvalues --- 0.19015 0.19175 0.20428 0.21756 0.22043 Eigenvalues --- 0.22355 0.22950 0.23131 0.23472 0.23640 Eigenvalues --- 0.24031 0.24323 0.24696 0.24865 0.24991 Eigenvalues --- 0.24999 0.25093 0.25276 0.25782 0.26351 Eigenvalues --- 0.26983 0.28766 0.29449 0.29803 0.30249 Eigenvalues --- 0.31702 0.33448 0.33982 0.34420 0.34529 Eigenvalues --- 0.34563 0.34648 0.34745 0.34806 0.35351 Eigenvalues --- 0.35415 0.35443 0.35470 0.35478 0.35510 Eigenvalues --- 0.35667 0.35852 0.35961 0.36253 0.36389 Eigenvalues --- 0.37985 0.39120 0.40748 0.41765 0.42297 Eigenvalues --- 0.42981 0.43069 0.45377 0.45573 0.46552 Eigenvalues --- 0.46772 0.46836 0.47045 0.47507 0.47591 Eigenvalues --- 0.47689 0.48073 0.49530 0.50622 0.52061 Eigenvalues --- 0.52741 0.53709 0.54066 0.56137 0.58959 Eigenvalues --- 0.63589 0.65940 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.66815841D-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= 2.28430187D-03 Quartic linear search produced a step of -0.25187. Iteration 1 RMS(Cart)= 0.00002454 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 3.28720 -0.00000 -0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84371 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 -0.00000 0.00000 -0.00000 2.89950 R24 2.84221 0.00000 -0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 0.00000 2.06497 R29 2.59229 -0.00000 -0.00000 0.00000 0.00000 2.59229 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 -0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 -0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 -0.00000 0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 -0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 -0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 0.00000 0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 -0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 -0.00000 0.00000 0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A31 1.90330 -0.00000 -0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 0.00000 -0.00000 0.00000 1.92210 A34 1.92841 -0.00000 -0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 -0.00000 0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 0.00000 -0.00000 1.89737 A37 1.89445 0.00000 -0.00000 0.00000 -0.00000 1.89445 A38 1.89018 0.00000 -0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 -0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A43 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 -0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 -0.00000 0.00000 0.00000 2.11643 A49 2.09312 0.00000 -0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 -0.00000 -0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 -0.00000 0.00000 0.00000 2.09733 A53 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 -0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 -0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 -0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 -0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 -0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 0.00000 -0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12071 -0.00000 -0.00000 -0.00000 -0.00000 2.12071 A80 2.08028 0.00000 -0.00000 0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 -0.00000 -0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 0.00000 0.00000 -0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D2 3.11734 0.00000 0.00000 -0.00000 -0.00000 3.11733 D3 0.00707 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D4 -3.10946 -0.00000 0.00000 -0.00001 -0.00000 -3.10947 D5 1.23066 -0.00000 0.00000 -0.00001 -0.00001 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00001 -0.00001 -0.87694 D7 -2.97332 -0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00297 0.00000 0.00000 0.00001 0.00001 0.00298 D9 3.11116 0.00000 0.00000 0.00001 0.00001 3.11117 D10 -0.00453 0.00000 0.00000 0.00001 0.00001 -0.00452 D11 -3.13808 -0.00000 -0.00000 -0.00000 -0.00001 -3.13808 D12 -3.10877 0.00000 0.00000 0.00001 0.00001 -3.10876 D13 0.04087 -0.00000 -0.00000 0.00000 0.00000 0.04087 D14 -1.58455 -0.00000 -0.00000 0.00001 0.00001 -1.58455 D15 2.55182 0.00000 -0.00000 0.00001 0.00001 2.55183 D16 0.51111 0.00000 -0.00000 0.00001 0.00001 0.51112 D17 1.51615 -0.00000 -0.00000 0.00000 -0.00000 1.51615 D18 -0.63066 -0.00000 -0.00000 0.00000 0.00000 -0.63066 D19 -2.67137 0.00000 -0.00000 0.00000 0.00000 -2.67137 D20 -0.00057 -0.00000 -0.00000 -0.00002 -0.00003 -0.00060 D21 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D22 -0.00203 0.00000 0.00001 0.00003 0.00003 -0.00199 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D24 0.00383 -0.00000 -0.00000 -0.00002 -0.00002 0.00381 D25 3.13703 -0.00000 -0.00000 -0.00001 -0.00001 3.13702 D26 -0.00730 -0.00000 -0.00000 -0.00000 -0.00000 -0.00730 D27 -3.12415 -0.00000 -0.00000 0.00000 0.00000 -3.12415 D28 0.01308 -0.00000 0.00000 -0.00000 -0.00000 0.01307 D29 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D30 0.89590 0.00000 0.00000 -0.00000 -0.00000 0.89590 D31 3.01361 -0.00000 0.00000 -0.00000 -0.00000 3.01361 D32 -1.15598 -0.00000 0.00000 -0.00000 -0.00000 -1.15598 D33 3.02968 -0.00000 0.00000 -0.00000 -0.00000 3.02967 D34 -1.13580 -0.00000 0.00000 -0.00000 -0.00000 -1.13580 D35 0.97780 -0.00000 0.00000 -0.00001 -0.00000 0.97780 D36 -1.16599 0.00000 0.00000 -0.00000 -0.00000 -1.16599 D37 0.95172 0.00000 0.00000 -0.00000 -0.00000 0.95172 D38 3.06532 0.00000 0.00000 -0.00000 -0.00000 3.06532 D39 -1.04510 -0.00000 0.00000 -0.00000 -0.00000 -1.04510 D40 1.08475 0.00000 0.00000 -0.00000 -0.00000 1.08475 D41 -3.13485 -0.00000 0.00000 -0.00000 -0.00000 -3.13485 D42 3.12353 -0.00000 0.00000 -0.00001 -0.00000 3.12352 D43 -1.02981 -0.00000 0.00000 -0.00000 -0.00000 -1.02981 D44 1.03377 -0.00000 0.00000 -0.00000 -0.00000 1.03377 D45 1.01712 -0.00000 0.00000 -0.00000 -0.00000 1.01712 D46 -3.13622 0.00000 0.00000 -0.00000 -0.00000 -3.13622 D47 -1.07264 0.00000 0.00000 -0.00000 -0.00000 -1.07264 D48 -0.01903 -0.00000 -0.00000 -0.00000 -0.00000 -0.01903 D49 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D50 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06443 D51 -1.06024 0.00000 0.00000 0.00000 0.00000 -1.06024 D52 -2.11539 -0.00000 0.00000 -0.00000 -0.00000 -2.11539 D53 1.04313 -0.00000 0.00000 -0.00000 -0.00000 1.04313 D54 1.00318 0.00000 0.00000 -0.00001 -0.00000 1.00317 D55 3.09953 0.00000 0.00000 -0.00001 -0.00000 3.09953 D56 -1.09085 0.00000 0.00000 -0.00001 -0.00000 -1.09086 D57 -1.13696 -0.00000 0.00000 -0.00001 -0.00001 -1.13697 D58 0.95940 0.00000 0.00000 -0.00001 -0.00001 0.95939 D59 3.05220 -0.00000 0.00000 -0.00001 -0.00001 3.05219 D60 3.08158 -0.00000 0.00000 -0.00001 -0.00001 3.08157 D61 -1.10525 -0.00000 0.00000 -0.00001 -0.00001 -1.10526 D62 0.98755 -0.00000 0.00000 -0.00001 -0.00001 0.98754 D63 2.35688 -0.00000 -0.00001 0.00002 0.00001 2.35689 D64 -0.81163 -0.00000 -0.00001 0.00001 0.00001 -0.81162 D65 -1.77671 -0.00000 -0.00001 0.00002 0.00001 -1.77670 D66 1.33797 -0.00000 -0.00001 0.00002 0.00001 1.33798 D67 0.29653 0.00000 -0.00001 0.00002 0.00001 0.29654 D68 -2.87198 -0.00000 -0.00001 0.00001 0.00001 -2.87197 D69 -0.01273 0.00000 -0.00000 0.00000 0.00000 -0.01273 D70 -3.13734 0.00000 0.00000 -0.00000 -0.00000 -3.13734 D71 3.10125 0.00000 -0.00000 0.00001 0.00000 3.10126 D72 -0.02336 -0.00000 -0.00000 0.00000 0.00000 -0.02335 D73 2.86510 0.00000 -0.00002 0.00006 0.00004 2.86514 D74 -0.27922 0.00000 -0.00002 0.00006 0.00004 -0.27919 D75 -0.29434 0.00000 -0.00002 0.00006 0.00004 -0.29430 D76 2.84451 0.00000 -0.00002 0.00006 0.00004 2.84455 D77 3.12709 0.00000 -0.00000 0.00000 0.00000 3.12709 D78 -0.03517 0.00000 -0.00000 0.00000 0.00000 -0.03517 D79 -0.01180 0.00000 -0.00000 0.00000 0.00000 -0.01179 D80 3.10912 0.00000 -0.00000 0.00001 0.00000 3.10913 D81 -3.13021 0.00000 0.00000 -0.00000 -0.00000 -3.13021 D82 0.00397 -0.00000 0.00000 -0.00000 -0.00000 0.00397 D83 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D84 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D85 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D86 3.13801 -0.00000 -0.00000 0.00000 -0.00000 3.13801 D87 -3.11479 -0.00000 0.00000 -0.00000 -0.00000 -3.11480 D88 0.01685 -0.00000 0.00000 -0.00000 -0.00000 0.01685 D89 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D90 0.00228 0.00000 0.00000 -0.00000 -0.00000 0.00228 D91 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.12942 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D93 3.13940 0.00000 -0.00000 0.00000 0.00000 3.13940 D94 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D95 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D96 3.13914 0.00000 -0.00000 0.00000 0.00000 3.13914 D97 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D98 -3.13440 0.00000 -0.00000 0.00000 0.00000 -3.13439 D99 3.13846 -0.00000 -0.00000 0.00000 0.00000 3.13846 D100 0.00432 0.00000 -0.00000 0.00000 0.00000 0.00432 D101 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D102 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 -0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 -0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 -0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 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 0.000025 0.000004 NO Predicted change in Energy=-5.868218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975976 6.687836 2 9 0 -2.023074 10.801304 2.789515 3 9 0 2.366682 9.389060 -0.064357 4 8 0 1.086734 8.436996 4.451646 5 7 0 1.114465 11.198085 5.101786 6 7 0 2.091493 10.926246 5.992993 7 7 0 2.730193 12.591053 4.598062 8 7 0 -0.482870 7.381286 6.490172 9 7 0 3.758068 4.204096 11.986493 10 6 0 3.034030 11.786252 5.648961 11 6 0 1.514384 12.187889 4.279499 12 6 0 -0.113716 10.439113 5.102063 13 6 0 -0.055707 9.197587 4.168442 14 6 0 -1.347727 8.334935 4.370521 15 6 0 -1.352026 7.106935 3.450617 16 6 0 -1.466688 7.890383 5.802419 17 6 0 -2.180342 7.281643 8.048483 18 6 0 -0.859627 7.036330 7.770415 19 6 0 2.978123 4.688844 11.273375 20 6 0 0.127339 6.443664 8.683991 21 6 0 -0.105074 6.381609 10.065757 22 6 0 0.823507 5.805753 10.917172 23 6 0 2.016626 5.283149 10.397748 24 6 0 2.264220 5.348854 9.020066 25 6 0 1.326460 5.924083 8.176599 26 6 0 0.056272 9.652057 2.717140 27 6 0 1.174317 9.306649 1.956445 28 6 0 1.280408 9.737412 0.642399 29 6 0 0.304994 10.513591 0.034951 30 6 0 -0.814916 10.866131 0.781477 31 6 0 -0.918332 10.434426 2.093903 32 1 0 3.973733 11.838115 6.181996 33 1 0 0.894707 12.578367 3.484231 34 1 0 0.938642 8.021955 5.322109 35 1 0 -2.212212 8.961753 4.133336 36 1 0 -2.730393 7.073645 8.954860 37 1 0 -1.012214 6.804183 10.485765 38 1 0 0.637314 5.764869 11.985034 39 1 0 3.188293 4.946559 8.618758 40 1 0 1.513918 5.969482 7.109686 41 1 0 1.956513 8.704837 2.401816 42 1 0 0.423441 10.832040 -0.994594 43 1 0 -1.610092 11.470829 0.359340 44 1 0 -0.937215 11.094415 4.812066 45 1 0 -0.271816 10.114799 6.132280 46 1 0 -0.462523 6.499238 3.630776 47 1 0 -2.238523 6.494181 3.634460 48 1 0 -1.357597 7.412351 2.401446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905112 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647762 4.245413 4.789465 0.000000 5 N 5.432444 3.917676 5.615127 2.836734 0.000000 6 N 5.892381 5.216085 6.255410 3.095425 1.350085 7 N 7.619845 5.391437 5.667720 4.469741 2.191957 8 N 2.556675 5.269119 7.423810 2.780965 4.364292 9 N 9.351798 12.709413 13.192528 9.045850 10.163843 10 C 7.179447 5.892441 6.231684 4.055002 2.080882 11 C 6.601083 4.081211 5.237264 3.779116 1.347518 12 C 4.085570 3.020713 5.826395 2.423344 1.443768 13 C 4.035296 2.888577 4.880698 1.401383 2.498485 14 C 2.846617 3.006435 5.880150 2.437949 3.846396 15 C 3.718252 3.812575 5.602850 2.952739 5.054448 16 C 1.739513 4.226182 7.166576 2.939955 4.253719 17 C 1.715735 6.330047 9.535974 4.994583 5.905700 18 C 2.544209 6.351221 8.793637 4.094437 5.323422 19 C 8.192199 11.590946 12.288615 8.010118 9.161438 20 C 3.984201 7.639251 9.498611 4.775622 6.034164 21 C 4.702320 8.726748 10.852352 6.096168 7.023298 22 C 6.076496 9.955770 11.653988 6.985395 7.936032 23 C 6.767349 10.230074 11.244407 6.794673 7.990468 24 C 6.296805 9.323619 9.942862 5.638578 7.133608 25 C 4.981337 8.001708 9.000082 4.499719 6.108560 26 C 5.261457 2.376907 3.625450 2.355151 3.032575 27 C 6.423563 3.626473 2.347800 2.643860 3.670734 28 C 7.592376 4.081050 1.341955 4.029758 4.695448 29 C 7.833945 3.618053 2.350530 4.942728 5.176543 30 C 6.917088 2.344368 3.608288 4.794487 4.743182 31 C 5.596690 1.356071 4.067210 3.683608 3.709825 32 H 7.954254 6.967468 6.899087 4.785027 3.122804 33 H 6.805572 3.486263 4.993082 4.257196 2.137746 34 H 4.132654 4.786499 5.737795 0.975652 3.188614 35 H 2.838792 2.285952 6.226515 3.355552 4.123816 36 H 2.450925 7.239283 10.615441 6.058723 6.829357 37 H 4.426881 8.731041 11.375570 6.594107 7.267487 38 H 6.775037 10.816696 12.700916 8.005883 8.782175 39 H 7.122248 9.768135 9.788122 5.827910 7.466688 40 H 4.922784 7.383813 7.992972 3.651889 5.615115 41 H 6.564187 4.514709 2.591989 2.242779 3.770301 42 H 8.867638 4.506202 2.593014 5.986462 6.146329 43 H 7.354610 2.554323 4.508660 5.764024 5.476166 44 H 4.164266 2.314242 6.132167 3.359784 2.074627 45 H 3.481075 3.835658 6.773971 2.735911 2.038921 46 H 4.215627 4.653043 5.478091 2.613222 5.170099 47 H 3.470100 4.394504 6.577955 3.936961 5.960058 48 H 4.611235 3.475408 4.884446 3.350816 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409225 6.406678 0.000000 9 N 9.158975 11.224371 7.634765 0.000000 10 C 1.321493 1.358091 5.699118 9.908463 0.000000 11 C 2.204736 1.319930 5.655045 11.321345 2.084722 12 C 2.427757 3.601761 3.378376 10.062879 3.467303 13 C 3.305710 4.411511 2.978565 10.030044 4.294136 14 C 4.601689 5.898792 2.479989 10.056640 5.722394 15 C 5.736605 6.932294 3.173263 10.363432 6.779839 16 C 4.681178 6.415651 1.303872 8.895480 5.954646 17 C 5.979695 8.013027 2.306442 7.761697 7.296498 18 C 5.196132 7.335229 1.378391 6.864399 6.497914 19 C 8.220324 10.347279 6.488971 1.162684 9.055957 20 C 5.585062 7.826881 2.462587 5.394848 6.797317 21 C 6.485834 8.745949 3.731875 4.832666 7.653250 22 C 7.216285 9.466092 4.877217 3.510044 8.270842 23 C 7.159051 9.356869 5.091052 2.592506 8.116430 24 C 6.348252 8.498277 4.251781 3.513082 7.307329 25 C 5.511355 7.695770 2.870740 4.835946 6.608311 26 C 4.061637 4.396069 4.436536 11.371213 4.692271 27 C 4.445000 4.492906 5.196920 11.546155 4.820959 28 C 5.540761 5.088459 6.546520 12.862537 5.686704 29 C 6.233790 5.569509 7.218168 13.948936 6.370590 30 C 5.967472 5.487210 6.696536 13.814748 6.273230 31 C 4.950135 4.922763 5.370146 12.591627 5.485166 32 H 2.100013 2.149920 6.310277 9.592546 1.081600 33 H 3.233526 2.147043 6.159793 12.272560 3.144870 34 H 3.195944 4.960903 1.948210 8.181640 4.320581 35 H 5.083250 6.149403 3.323127 10.952243 6.148005 36 H 6.845858 8.901769 3.349730 7.715261 8.146546 37 H 6.841739 9.064134 4.071611 5.636331 8.036652 38 H 8.041082 10.273475 5.836190 3.489287 9.063505 39 H 6.622256 8.649517 4.892465 3.495359 7.458210 40 H 5.113717 7.185596 2.522727 5.651199 6.187025 41 H 4.224858 4.530425 4.941359 10.740964 4.604358 42 H 7.184542 6.300241 8.291612 14.951856 7.201564 43 H 6.762865 6.169258 7.455340 14.724580 7.046095 44 H 3.255141 3.966813 4.099976 10.999755 4.117016 45 H 2.502614 4.183027 2.764909 9.243819 3.735769 46 H 5.630405 6.945451 2.992419 9.638417 6.652178 47 H 6.629851 7.923921 3.467617 10.533758 7.737187 48 H 6.094496 6.953712 4.181363 11.328551 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800544 2.546665 1.566627 0.000000 15 C 5.892321 3.919706 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523793 1.504031 2.481515 17 C 7.206074 4.787688 4.820751 3.915364 4.675148 18 C 6.660404 4.388100 4.276860 3.672042 4.348345 19 C 10.358210 8.983883 8.944997 8.925041 9.262445 20 C 7.370182 5.371400 5.292239 4.935459 5.478746 21 C 8.355616 6.411059 6.535327 6.147795 6.770603 22 C 9.234050 7.494124 7.604138 7.346404 7.885141 23 C 9.239083 7.691983 7.643406 7.547167 7.933262 24 C 8.355097 6.849531 6.613098 6.601599 6.869268 25 C 7.379564 5.649104 5.356448 5.239247 5.559526 26 C 3.316248 2.517183 1.524913 2.537656 2.999823 27 C 3.716688 3.582795 2.533335 3.623907 3.667929 28 C 4.391819 4.724888 3.809145 4.772099 4.662103 29 C 4.720391 5.084928 4.352898 5.125934 5.100764 30 C 4.405546 4.397895 3.851228 4.424034 4.641589 31 C 3.710737 3.113913 2.564684 3.126537 3.619525 32 H 3.128936 4.453168 5.221415 6.623568 7.629430 33 H 1.081168 2.865433 3.577863 4.880649 5.914855 34 H 4.332843 2.645474 1.924004 2.496189 3.096272 35 H 4.931210 2.743120 2.169645 1.093842 2.155545 36 H 8.126046 5.746078 5.880040 4.951644 5.674301 37 H 8.595681 6.557763 6.822893 6.312842 7.049854 38 H 10.069742 8.353915 8.565217 8.278069 8.865375 39 H 8.606278 7.310169 6.957018 7.078424 7.210506 40 H 6.832170 5.163075 4.640615 4.613828 4.784999 41 H 3.981561 3.819018 2.722645 3.864017 3.820956 42 H 5.553786 6.132875 5.436723 6.177138 6.065360 43 H 5.064007 5.079074 4.700318 5.098258 5.354079 44 H 2.736723 1.091636 2.188439 2.824573 4.233865 45 H 3.304695 1.091569 2.178220 2.725674 4.171980 46 H 6.057207 4.220067 2.781307 2.168085 1.092230 47 H 6.849723 4.714993 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469685 4.232171 0.000000 21 C 4.722969 3.030873 2.503318 3.718858 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543672 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763375 10.314061 6.775113 27 C 4.875678 7.243433 6.564566 10.553816 7.385983 28 C 6.130567 8.535671 7.917335 11.890665 8.766159 29 C 6.579040 8.991056 8.560672 12.937367 9.560428 30 C 5.872796 8.217196 7.969606 12.752487 9.104712 31 C 4.530556 6.854906 6.616139 11.508987 7.774888 32 H 6.732521 7.881488 6.995826 8.833201 7.082008 33 H 5.738238 7.638299 7.222412 11.280779 8.078425 34 H 2.456342 4.208235 3.193654 7.119458 3.801509 35 H 2.118839 4.260536 4.331869 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606811 2.938857 37 H 4.829089 2.744601 2.729524 4.584515 2.162161 38 H 6.867995 5.073088 4.649780 2.672766 3.408477 39 H 6.186010 5.882183 4.633841 2.675365 3.408082 40 H 3.779262 4.031212 2.684854 4.595676 2.150788 41 H 4.893438 7.143101 6.287799 9.791652 6.922753 42 H 7.643646 10.057945 9.637379 13.955942 10.631112 43 H 6.516691 8.774815 8.669026 13.644163 9.878809 44 H 3.395138 5.153348 5.022540 9.905036 6.144475 45 H 2.546479 3.916769 3.536380 8.150702 4.488629 46 H 2.767610 4.804081 4.193182 8.574666 5.087830 47 H 2.691684 4.484092 4.393337 9.424737 5.576524 48 H 3.436137 5.708154 5.405109 10.243392 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045125 9.089732 9.051082 7.944776 6.731780 27 C 8.715139 9.626732 9.389017 8.169870 7.082035 28 C 10.098547 11.010796 10.749386 9.508555 8.444392 29 C 10.856266 11.868249 11.733489 10.547292 9.401777 30 C 10.335021 11.446578 11.474318 10.382474 9.148614 31 C 8.979820 10.114776 10.203111 9.163155 7.898194 32 H 7.841793 8.290669 8.035571 7.286123 6.779547 33 H 9.094826 10.055943 10.113142 9.207980 8.153786 34 H 5.126624 6.019097 5.867301 4.751580 3.563647 35 H 6.803734 8.074426 8.405834 7.547954 6.172326 36 H 2.933480 4.253049 5.274656 5.284441 4.287801 37 H 1.085301 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156595 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269433 9.066403 8.697499 7.426879 6.440316 42 H 11.933861 12.934983 12.771605 11.564913 10.440989 43 H 11.062539 12.226336 12.337346 11.291459 10.024931 44 H 7.106636 8.266947 8.584628 7.808196 6.570893 45 H 5.425565 6.531676 6.839300 6.122501 4.929079 46 H 6.445975 7.431444 7.308691 6.148411 4.918920 47 H 6.776862 7.930186 8.081767 7.112751 5.802167 48 H 7.834086 8.936216 8.936427 7.821874 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725280 2.396264 1.385469 32 H 5.668384 5.665716 6.508002 7.280123 7.282961 33 H 3.139218 3.621664 4.036806 4.063077 3.627594 34 H 3.197135 3.610219 4.995926 5.879099 5.637520 35 H 2.761911 4.040592 4.998668 5.053839 4.100493 36 H 7.302251 8.319308 9.606205 10.030533 9.211741 37 H 8.342876 9.153828 10.523868 11.167554 10.521955 38 H 10.066861 10.649187 12.035365 12.863331 12.395625 39 H 8.171926 8.212972 9.498136 10.629535 10.606129 40 H 5.914436 6.148814 7.488499 8.494840 8.333478 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405769 2.147639 1.084159 2.165438 43 H 3.412319 3.871350 3.382285 2.165431 1.084512 44 H 2.730591 3.976084 4.913800 4.970037 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323274 3.655706 4.738562 5.443718 5.226129 47 H 4.009956 4.730031 5.643922 5.965032 5.411110 48 H 2.667391 3.193271 3.931822 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528028 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951188 4.913310 0.000000 35 H 2.828812 7.122948 4.811879 3.496323 0.000000 36 H 7.851824 8.679531 8.565693 5.249570 5.203898 37 H 9.143895 8.289907 9.273566 5.652623 6.815311 38 H 11.048043 9.038321 10.897415 7.041292 8.943658 39 H 9.463339 7.351753 9.479895 5.038540 8.087413 40 H 7.142104 6.430564 7.563380 2.781909 5.629955 41 H 3.369128 5.308142 4.159722 3.167096 4.521331 42 H 3.390762 8.069709 4.830282 6.932730 6.061378 43 H 2.135736 8.075725 4.155190 6.558952 4.571767 44 H 2.797204 5.152399 2.705771 3.635794 2.575760 45 H 4.102272 4.582246 3.800277 2.549820 3.015034 46 H 4.249170 7.395451 6.230518 2.672553 3.062344 47 H 4.431902 8.581358 6.845219 3.908533 2.517634 48 H 3.069279 7.893226 5.738730 3.764917 2.475975 36 37 38 39 40 36 H 0.000000 37 H 2.316985 0.000000 38 H 4.715538 2.459455 0.000000 39 H 6.298278 4.957897 4.302202 0.000000 40 H 4.757943 4.298369 4.957753 2.475319 0.000000 41 H 8.220113 8.819073 10.110477 7.368331 5.462792 42 H 11.093414 12.250852 13.935304 11.606026 9.513830 43 H 9.719735 11.165998 13.144031 11.567566 9.251563 44 H 6.045232 7.113549 9.073846 8.325075 6.127973 45 H 4.822881 5.519166 7.348682 6.698182 4.618206 46 H 5.815415 6.883751 8.458284 6.373323 4.036060 47 H 5.374418 6.967088 8.861965 7.529190 5.141335 48 H 6.704217 8.114516 9.926682 8.087040 5.700438 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525163 0.000000 44 H 4.460162 5.969717 4.518984 0.000000 45 H 4.568348 7.196538 6.079197 1.773519 0.000000 46 H 3.496676 6.399387 6.061016 4.768273 4.400702 47 H 4.899463 6.879769 5.990689 4.923649 4.818291 48 H 3.557224 5.138040 4.550296 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773748 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303390 0.0722003 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820342791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000020 -0.000008 0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3336 1988. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2231. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000000897 -0.000000773 2 9 -0.000000139 -0.000000094 -0.000000271 3 9 0.000000810 0.000001313 0.000000638 4 8 0.000000112 0.000000527 -0.000000031 5 7 -0.000000316 -0.000000073 0.000000347 6 7 -0.000001467 0.000001484 0.000001574 7 7 -0.000001640 0.000002080 0.000002343 8 7 0.000000336 -0.000000385 -0.000000234 9 7 -0.000000318 -0.000000088 0.000000116 10 6 0.000000128 -0.000000999 -0.000000404 11 6 0.000000002 0.000000033 0.000000185 12 6 -0.000000539 0.000000083 0.000000380 13 6 0.000000356 -0.000000013 -0.000000066 14 6 -0.000000140 -0.000000557 -0.000000366 15 6 0.000000940 -0.000000089 -0.000000546 16 6 -0.000000065 -0.000000421 -0.000000466 17 6 -0.000000396 -0.000001041 -0.000000620 18 6 -0.000000140 -0.000000400 -0.000000856 19 6 -0.000000256 -0.000000179 0.000000020 20 6 -0.000000173 -0.000000552 -0.000000153 21 6 -0.000000499 -0.000000696 -0.000000271 22 6 -0.000000486 -0.000000661 -0.000000201 23 6 -0.000000350 -0.000000236 -0.000000128 24 6 0.000000180 -0.000000092 -0.000000073 25 6 0.000000094 -0.000000176 -0.000000265 26 6 0.000000250 0.000000323 0.000000321 27 6 0.000000476 0.000000732 0.000000312 28 6 0.000001044 0.000000766 0.000000258 29 6 0.000000429 0.000000851 0.000000407 30 6 0.000000394 0.000000426 -0.000000046 31 6 0.000000395 0.000000074 -0.000000027 32 1 -0.000000983 0.000000815 0.000001240 33 1 -0.000000630 0.000000304 0.000000647 34 1 0.000000200 0.000000060 0.000000102 35 1 0.000000182 -0.000000553 -0.000000406 36 1 -0.000000373 -0.000001279 -0.000000846 37 1 -0.000000621 -0.000001028 -0.000000570 38 1 -0.000000700 -0.000000838 -0.000000343 39 1 0.000000207 0.000000243 0.000000079 40 1 0.000000252 0.000000077 -0.000000141 41 1 0.000000657 0.000000740 0.000000394 42 1 0.000000795 0.000000919 0.000000336 43 1 0.000000390 0.000000228 -0.000000013 44 1 -0.000000440 -0.000000242 0.000000149 45 1 -0.000000495 -0.000000245 0.000000058 46 1 0.000000826 0.000000057 -0.000000473 47 1 0.000000860 -0.000000374 -0.000000826 48 1 0.000000871 0.000000072 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001155 RMS 0.000000146 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 20 DE= -3.50D-11 DEPred=-5.87D-11 R= 5.97D-01 Trust test= 5.97D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00238 0.00256 0.00298 0.00335 0.00772 Eigenvalues --- 0.00955 0.01129 0.01304 0.01516 0.01616 Eigenvalues --- 0.01791 0.01872 0.01996 0.02054 0.02068 Eigenvalues --- 0.02129 0.02137 0.02170 0.02173 0.02174 Eigenvalues --- 0.02184 0.02203 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02256 0.02261 0.02267 0.02283 Eigenvalues --- 0.02345 0.02475 0.02506 0.03111 0.04149 Eigenvalues --- 0.04381 0.04623 0.04855 0.05092 0.05474 Eigenvalues --- 0.05535 0.05620 0.05950 0.06469 0.06513 Eigenvalues --- 0.06960 0.08247 0.08447 0.09518 0.12657 Eigenvalues --- 0.15006 0.15487 0.15752 0.15916 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16010 0.16039 0.16146 0.16770 0.17845 Eigenvalues --- 0.19010 0.19241 0.20537 0.21957 0.22045 Eigenvalues --- 0.22359 0.22932 0.23149 0.23456 0.23616 Eigenvalues --- 0.24055 0.24469 0.24745 0.24869 0.24994 Eigenvalues --- 0.24997 0.25099 0.25332 0.25798 0.26545 Eigenvalues --- 0.26968 0.28811 0.29444 0.29903 0.30247 Eigenvalues --- 0.31878 0.33439 0.33984 0.34447 0.34540 Eigenvalues --- 0.34589 0.34665 0.34754 0.34814 0.35348 Eigenvalues --- 0.35415 0.35447 0.35462 0.35478 0.35511 Eigenvalues --- 0.35668 0.35855 0.35961 0.36245 0.36452 Eigenvalues --- 0.38068 0.39296 0.40804 0.41767 0.42297 Eigenvalues --- 0.42982 0.43186 0.45390 0.45797 0.46527 Eigenvalues --- 0.46765 0.46800 0.47035 0.47485 0.47633 Eigenvalues --- 0.47714 0.48082 0.49508 0.50536 0.52118 Eigenvalues --- 0.52883 0.53674 0.54055 0.56082 0.59034 Eigenvalues --- 0.63535 0.65983 1.26186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.72095437D-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= 2.38028446D-03 Quartic linear search produced a step of -0.28831. Iteration 1 RMS(Cart)= 0.00004530 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 3.28720 -0.00000 -0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 0.00000 2.64823 R6 1.84371 0.00000 -0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 -0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 -0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 -0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 0.00000 -0.00000 2.04393 R17 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 -0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 -0.00000 0.00000 0.00000 2.06497 R29 2.59229 0.00000 -0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 -0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 -0.00000 0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 -0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 -0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 -0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 -0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 -0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 -0.00000 0.00000 -0.00000 1.89633 A21 1.92040 0.00000 -0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 -0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 -0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 -0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 0.00000 -0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 -0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 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2.09758 -0.00000 -0.00000 0.00000 0.00000 2.09758 A59 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 -0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 -0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 -0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 -0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 -0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 -0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.199722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975972 6.687838 2 9 0 -2.023073 10.801314 2.789510 3 9 0 2.366678 9.389041 -0.064355 4 8 0 1.086720 8.436983 4.451640 5 7 0 1.114479 11.198068 5.101788 6 7 0 2.091506 10.926211 5.992992 7 7 0 2.730222 12.591024 4.598074 8 7 0 -0.482877 7.381295 6.490175 9 7 0 3.758090 4.204136 11.986490 10 6 0 3.034057 11.786200 5.648957 11 6 0 1.514409 12.187873 4.279507 12 6 0 -0.113711 10.439111 5.102062 13 6 0 -0.055715 9.197584 4.168440 14 6 0 -1.347741 8.334942 4.370524 15 6 0 -1.352056 7.106945 3.450615 16 6 0 -1.466697 7.890387 5.802422 17 6 0 -2.180350 7.281640 8.048484 18 6 0 -0.859633 7.036333 7.770417 19 6 0 2.978140 4.688877 11.273372 20 6 0 0.127336 6.443672 8.683992 21 6 0 -0.105109 6.381545 10.065750 22 6 0 0.823479 5.805697 10.917162 23 6 0 2.016636 5.283174 10.397747 24 6 0 2.264262 5.348950 9.020074 25 6 0 1.326495 5.924171 8.176608 26 6 0 0.056266 9.652053 2.717138 27 6 0 1.174309 9.306638 1.956444 28 6 0 1.280405 9.737399 0.642399 29 6 0 0.304997 10.513585 0.034949 30 6 0 -0.814912 10.866132 0.781475 31 6 0 -0.918333 10.434428 2.093900 32 1 0 3.973762 11.838047 6.181990 33 1 0 0.894733 12.578367 3.484245 34 1 0 0.938632 8.021949 5.322107 35 1 0 -2.212222 8.961767 4.133347 36 1 0 -2.730401 7.073643 8.954861 37 1 0 -1.012281 6.804052 10.485754 38 1 0 0.637260 5.764756 11.985018 39 1 0 3.188364 4.946716 8.618771 40 1 0 1.513978 5.969623 7.109702 41 1 0 1.956501 8.704820 2.401817 42 1 0 0.423447 10.832033 -0.994595 43 1 0 -1.610084 11.470835 0.359336 44 1 0 -0.937201 11.094423 4.812061 45 1 0 -0.271818 10.114799 6.132279 46 1 0 -0.462552 6.499246 3.630759 47 1 0 -2.238553 6.494192 3.634469 48 1 0 -1.357642 7.412366 2.401446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716594 5.423004 0.000000 4 O 4.647763 4.245415 4.789459 0.000000 5 N 5.432455 3.917688 5.615124 2.836733 0.000000 6 N 5.892386 5.216095 6.255403 3.095419 1.350085 7 N 7.619857 5.391454 5.667725 4.469742 2.191957 8 N 2.556675 5.269123 7.423804 2.780960 4.364278 9 N 9.351801 12.709408 13.192503 9.045838 10.163803 10 C 7.179454 5.892453 6.231669 4.054990 2.080883 11 C 6.601097 4.081227 5.237267 3.779117 1.347518 12 C 4.085584 3.020720 5.826392 2.423345 1.443768 13 C 4.035300 2.888580 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880152 2.437949 3.846397 15 C 3.718243 3.812570 5.602853 2.952741 5.054449 16 C 1.739513 4.226191 7.166575 2.939952 4.253717 17 C 1.715734 6.330059 9.535972 4.994583 5.905703 18 C 2.544209 6.351228 8.793632 4.094434 5.323414 19 C 8.192202 11.590942 12.288592 8.010106 9.161400 20 C 3.984201 7.639255 9.498602 4.775617 6.034146 21 C 4.702319 8.726776 10.852363 6.096189 7.023333 22 C 6.076496 9.955791 11.653993 6.985410 7.936052 23 C 6.767351 10.230073 11.244387 6.794663 7.990434 24 C 6.296808 9.323596 9.942820 5.638541 7.133523 25 C 4.981340 8.001684 9.000043 4.499678 6.108474 26 C 5.261463 2.376907 3.625450 2.355149 3.032578 27 C 6.423565 3.626473 2.347800 2.643855 3.670732 28 C 7.592381 4.081050 1.341955 4.029753 4.695448 29 C 7.833953 3.618052 2.350530 4.942724 5.176546 30 C 6.917099 2.344368 3.608288 4.794484 4.743189 31 C 5.596701 1.356071 4.067210 3.683607 3.709832 32 H 7.954258 6.967479 6.899071 4.785014 3.122805 33 H 6.805590 3.486282 4.993094 4.257202 2.137746 34 H 4.132656 4.786503 5.737790 0.975652 3.188603 35 H 2.838790 2.285959 6.226523 3.355552 4.123817 36 H 2.450923 7.239295 10.615439 6.058722 6.829360 37 H 4.426879 8.731093 11.375603 6.594150 7.267570 38 H 6.775035 10.816730 12.700933 8.005910 8.782224 39 H 7.122252 9.768095 9.788059 5.827851 7.466563 40 H 4.922790 7.383768 7.992910 3.651809 5.614975 41 H 6.564186 4.514710 2.591989 2.242773 3.770296 42 H 8.867646 4.506202 2.593014 5.986457 6.146332 43 H 7.354624 2.554322 4.508660 5.764023 5.476175 44 H 4.164291 2.314249 6.132160 3.359784 2.074626 45 H 3.481085 3.835661 6.773969 2.735917 2.038922 46 H 4.215626 4.653033 5.478077 2.613220 5.170095 47 H 3.470083 4.394506 6.577963 3.936959 5.960058 48 H 4.611222 3.475394 4.884463 3.350827 5.266381 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409203 6.406663 0.000000 9 N 9.158921 11.224308 7.634764 0.000000 10 C 1.321493 1.358091 5.699094 9.908393 0.000000 11 C 2.204736 1.319930 5.655033 11.321297 2.084722 12 C 2.427757 3.601762 3.378369 10.062858 3.467303 13 C 3.305707 4.411515 2.978561 10.030032 4.294131 14 C 4.601684 5.898796 2.479990 10.056640 5.722389 15 C 5.736601 6.932300 3.173273 10.363448 6.779832 16 C 4.681170 6.415650 1.303872 8.895479 5.954637 17 C 5.979691 8.013027 2.306442 7.761701 7.296495 18 C 5.196115 7.335217 1.378392 6.864400 6.497896 19 C 8.220272 10.347221 6.488970 1.162684 9.055892 20 C 5.585034 7.826856 2.462586 5.394848 6.797284 21 C 6.485867 8.745982 3.731882 4.832666 7.653282 22 C 7.216302 9.466108 4.877222 3.510043 8.270857 23 C 7.159005 9.356820 5.091051 2.592506 8.116373 24 C 6.348143 8.498167 4.251774 3.513083 7.307203 25 C 5.511245 7.695666 2.870731 4.835947 6.608190 26 C 4.061637 4.396079 4.436533 11.371200 4.692268 27 C 4.444995 4.492913 5.196915 11.546137 4.820948 28 C 5.540758 5.088468 6.546516 12.862516 5.686695 29 C 6.233790 5.569522 7.218166 13.948919 6.370589 30 C 5.967477 5.487227 6.696536 13.814735 6.273234 31 C 4.950140 4.922778 5.370147 12.591617 5.485171 32 H 2.100013 2.149920 6.310250 9.592463 1.081600 33 H 3.233526 2.147043 6.159787 12.272519 3.144870 34 H 3.195926 4.960893 1.948206 8.181629 4.320558 35 H 5.083246 6.149409 3.323126 10.952239 6.148003 36 H 6.845856 8.901769 3.349730 7.715269 8.146544 37 H 6.841828 9.064223 4.071626 5.636329 8.036745 38 H 8.041133 10.273527 5.836197 3.489286 9.063559 39 H 6.622098 8.649355 4.892454 3.495361 7.458026 40 H 5.113545 7.185434 2.522709 5.651199 6.186839 41 H 4.224848 4.530428 4.941352 10.740943 4.604340 42 H 7.184543 6.300255 8.291610 14.951838 7.201562 43 H 6.762873 6.169277 7.455341 14.724568 7.046104 44 H 3.255142 3.966811 4.099975 10.999738 4.117018 45 H 2.502616 4.183027 2.764902 9.243803 3.735772 46 H 5.630398 6.945450 2.992438 9.638444 6.652164 47 H 6.629844 7.923927 3.467622 10.533772 7.737178 48 H 6.094500 6.953726 4.181373 11.328572 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379269 1.554478 0.000000 14 C 4.800549 2.546665 1.566627 0.000000 15 C 5.892327 3.919707 2.562527 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206078 4.787695 4.820753 3.915363 4.675146 18 C 6.660397 4.388099 4.276859 3.672043 4.348350 19 C 10.358166 8.983864 8.944986 8.925041 9.262461 20 C 7.370163 5.371392 5.292235 4.935459 5.478756 21 C 8.355651 6.411093 6.535348 6.147804 6.770605 22 C 9.234069 7.494147 7.604152 7.346410 7.885146 23 C 9.239046 7.691966 7.643397 7.547167 7.933276 24 C 8.355006 6.849475 6.613065 6.601592 6.869292 25 C 7.379476 5.649045 5.356412 5.239239 5.559550 26 C 3.316257 2.517183 1.524913 2.537657 2.999823 27 C 3.716693 3.582792 2.533333 3.623909 3.667931 28 C 4.391826 4.724886 3.809144 4.772102 4.662105 29 C 4.720402 5.084928 4.352897 5.125938 5.100764 30 C 4.405561 4.397897 3.851229 4.424037 4.641586 31 C 3.710752 3.113916 2.564685 3.126540 3.619522 32 H 3.128936 4.453168 5.221410 6.623561 7.629422 33 H 1.081168 2.865433 3.577872 4.880659 5.914867 34 H 4.332835 2.645470 1.924004 2.496192 3.096283 35 H 4.931217 2.743119 2.169646 1.093842 2.155545 36 H 8.126051 5.746086 5.880042 4.951643 5.674298 37 H 8.595766 6.557837 6.822937 6.312860 7.049849 38 H 10.069792 8.353959 8.565244 8.278079 8.865375 39 H 8.606143 7.310085 6.956966 7.078412 7.210536 40 H 6.832030 5.162975 4.640548 4.613812 4.785036 41 H 3.981561 3.819014 2.722644 3.864018 3.820960 42 H 5.553796 6.132875 5.436723 6.177142 6.065360 43 H 5.064024 5.079078 4.700319 5.098262 5.354075 44 H 2.736720 1.091636 2.188439 2.824578 4.233866 45 H 3.304694 1.091569 2.178221 2.725671 4.171981 46 H 6.057205 4.220066 2.781303 2.168085 1.092230 47 H 6.849730 4.714993 3.515428 2.173403 1.093227 48 H 5.880584 4.242862 2.829185 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613044 5.701732 0.000000 20 C 3.596856 2.536036 1.469686 4.232172 0.000000 21 C 4.722975 3.030868 2.503319 3.718857 1.402549 22 C 5.979248 4.408028 3.774830 2.452904 2.424598 23 C 6.328363 5.208416 4.271927 1.429824 2.802350 24 C 5.543667 4.943061 3.763991 2.454114 2.424422 25 C 4.159890 3.762593 2.486173 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314049 6.775109 27 C 4.875677 7.243432 6.564562 10.553799 7.385975 28 C 6.130568 8.535671 7.917333 11.890646 8.766152 29 C 6.579043 8.991060 8.560672 12.937351 9.560423 30 C 5.872801 8.217203 7.969609 12.752476 9.104711 31 C 4.530561 6.854913 6.616142 11.508978 7.774887 32 H 6.732510 7.881481 6.995803 8.833123 7.081969 33 H 5.738244 7.638306 7.222409 11.280741 8.078412 34 H 2.456343 4.208235 3.193653 7.119447 3.801504 35 H 2.118838 4.260533 4.331867 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606819 2.938860 37 H 4.829102 2.744588 2.729526 4.584514 2.162162 38 H 6.868000 5.073082 4.649780 2.672766 3.408477 39 H 6.186001 5.882193 4.633841 2.675366 3.408082 40 H 3.779251 4.031224 2.684855 4.595675 2.150788 41 H 4.893435 7.143097 6.287792 9.791631 6.922742 42 H 7.643649 10.057949 9.637379 13.955925 10.631107 43 H 6.516698 8.774825 8.669031 13.644154 9.878810 44 H 3.395148 5.153365 5.022547 9.905022 6.144475 45 H 2.546478 3.916776 3.536379 8.150687 4.488623 46 H 2.767617 4.804089 4.193198 8.574692 5.087851 47 H 2.691680 4.484082 4.393336 9.424749 5.576529 48 H 3.436137 5.708150 5.405115 10.243411 6.527934 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414029 2.788853 2.412598 1.386261 0.000000 26 C 8.045145 9.089745 9.051072 7.944743 6.731745 27 C 8.715154 9.626741 9.389002 8.169832 7.081997 28 C 10.098561 11.010805 10.749370 9.508517 8.444355 29 C 10.856284 11.868260 11.733477 10.547257 9.401743 30 C 10.335043 11.446593 11.474309 10.382443 9.148584 31 C 8.979843 10.114792 10.203104 9.163126 7.898164 32 H 7.841824 8.290681 8.035503 7.285979 6.779414 33 H 9.094860 10.055963 10.113111 9.207903 8.153711 34 H 5.126643 6.019109 5.867291 4.751545 3.563606 35 H 6.803740 8.074430 8.405831 7.547944 6.172315 36 H 2.933468 4.253044 5.274663 5.284456 4.287817 37 H 1.085300 2.133738 3.390450 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407480 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395488 3.873037 3.396339 2.144220 1.084207 41 H 8.269445 9.066409 8.697481 7.426837 6.440274 42 H 11.933878 12.934993 12.771591 11.564878 10.440956 43 H 11.062562 12.226353 12.337339 11.291431 10.024905 44 H 7.106676 8.266975 8.584617 7.808149 6.570845 45 H 5.425604 6.531703 6.839287 6.122449 4.929021 46 H 6.445986 7.431458 7.308716 6.148448 4.918958 47 H 6.776846 7.930176 8.081777 7.112781 5.802199 48 H 7.834091 8.936224 8.936445 7.821899 6.540016 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725280 2.396264 1.385469 32 H 5.668381 5.665704 6.507991 7.280120 7.282965 33 H 3.139234 3.621678 4.036821 4.063097 3.627617 34 H 3.197134 3.610215 4.995922 5.879096 5.637520 35 H 2.761916 4.040598 4.998677 5.053849 4.100503 36 H 7.302253 8.319307 9.606205 10.030536 9.211749 37 H 8.342919 9.153865 10.523905 11.167595 10.522000 38 H 10.066887 10.649208 12.035386 12.863355 12.395653 39 H 8.171872 8.212912 9.498076 10.629479 10.606079 40 H 5.914375 6.148748 7.488437 8.494783 8.333426 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405769 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730588 3.976079 4.913794 4.970033 4.038899 45 H 3.461929 4.492438 5.717570 6.137521 5.430521 46 H 3.323262 3.655693 4.738547 5.443702 5.226114 47 H 4.009959 4.730036 5.643929 5.965040 5.411117 48 H 2.667395 3.193285 3.931834 4.240546 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133167 4.160087 0.000000 34 H 4.437307 4.951163 4.913308 0.000000 35 H 2.828820 7.122944 4.811891 3.496325 0.000000 36 H 7.851831 8.679526 8.565700 5.249571 5.203895 37 H 9.143942 8.290001 9.273648 5.652662 6.815327 38 H 11.048072 9.038376 10.897463 7.041316 8.943666 39 H 9.463291 7.351543 9.479777 5.038487 8.087397 40 H 7.142050 6.430364 7.563259 2.781827 5.629936 41 H 3.369128 5.308122 4.159732 3.167091 4.521335 42 H 3.390762 8.069707 4.830300 6.932728 6.061389 43 H 2.135737 8.075734 4.155212 6.558952 4.571777 44 H 2.797204 5.152401 2.705765 3.635793 2.575763 45 H 4.102273 4.582249 3.800274 2.549821 3.015026 46 H 4.249157 7.395436 6.230522 2.672565 3.062344 47 H 4.431906 8.581346 6.845234 3.908538 2.517637 48 H 3.069273 7.893227 5.738747 3.764934 2.475971 36 37 38 39 40 36 H 0.000000 37 H 2.316949 0.000000 38 H 4.715525 2.459453 0.000000 39 H 6.298298 4.957897 4.302202 0.000000 40 H 4.757965 4.298370 4.957752 2.475317 0.000000 41 H 8.220108 8.819106 10.110495 7.368266 5.462720 42 H 11.093418 12.250893 13.935328 11.605969 9.513775 43 H 9.719745 11.166046 13.144061 11.567519 9.251515 44 H 6.045249 7.113629 9.073895 8.325000 6.127887 45 H 4.822887 5.519247 7.348731 6.698103 4.618107 46 H 5.815422 6.883755 8.458292 6.373367 4.036114 47 H 5.374407 6.967056 8.861943 7.529235 5.141391 48 H 6.704211 8.114516 9.926686 8.087072 5.700472 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460156 5.969713 4.518984 0.000000 45 H 4.568347 7.196537 6.079198 1.773519 0.000000 46 H 3.496666 6.399370 6.061001 4.768273 4.400706 47 H 4.899468 6.879778 5.990696 4.923654 4.818288 48 H 3.557244 5.138044 4.550287 4.421016 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722007 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2828072224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000021 -0.000014 0.000021 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. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2418 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2609 2519. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000000919 -0.000000928 2 9 0.000000105 -0.000000273 -0.000000148 3 9 0.000000892 0.000001286 0.000000566 4 8 0.000000141 0.000000568 0.000000205 5 7 -0.000000370 0.000000151 0.000000631 6 7 -0.000000477 -0.000000259 0.000000063 7 7 -0.000000546 0.000000077 0.000000380 8 7 0.000000241 -0.000000483 0.000000046 9 7 -0.000000252 -0.000000113 0.000000135 10 6 -0.000001373 0.000001437 0.000001935 11 6 -0.000000691 0.000000917 0.000000950 12 6 -0.000000582 0.000000197 0.000000310 13 6 0.000000491 -0.000000163 0.000000033 14 6 0.000000160 -0.000000354 -0.000000310 15 6 0.000000813 -0.000000079 -0.000000645 16 6 -0.000000349 -0.000000127 -0.000000492 17 6 -0.000000280 -0.000001139 -0.000000648 18 6 -0.000000046 -0.000000504 -0.000000681 19 6 -0.000000433 -0.000000111 -0.000000052 20 6 -0.000000173 -0.000000587 -0.000000211 21 6 -0.000000389 -0.000000564 -0.000000313 22 6 -0.000000431 -0.000000716 -0.000000241 23 6 -0.000000256 -0.000000259 -0.000000154 24 6 0.000000070 -0.000000040 -0.000000027 25 6 0.000000042 -0.000000375 -0.000000212 26 6 0.000000182 0.000000462 0.000000031 27 6 0.000000574 0.000000718 0.000000163 28 6 0.000000860 0.000000836 0.000000372 29 6 0.000000556 0.000000771 0.000000298 30 6 0.000000430 0.000000393 0.000000064 31 6 0.000000217 0.000000140 0.000000100 32 1 -0.000000941 0.000000767 0.000001199 33 1 -0.000000561 0.000000333 0.000000693 34 1 0.000000036 0.000000102 0.000000042 35 1 0.000000139 -0.000000477 -0.000000518 36 1 -0.000000353 -0.000001306 -0.000000863 37 1 -0.000000615 -0.000000984 -0.000000558 38 1 -0.000000691 -0.000000839 -0.000000325 39 1 0.000000199 0.000000255 0.000000106 40 1 0.000000263 0.000000082 -0.000000088 41 1 0.000000550 0.000000836 0.000000349 42 1 0.000000801 0.000000932 0.000000312 43 1 0.000000354 0.000000248 0.000000004 44 1 -0.000000546 -0.000000288 0.000000146 45 1 -0.000000467 -0.000000258 0.000000049 46 1 0.000000876 0.000000041 -0.000000403 47 1 0.000000885 -0.000000351 -0.000000858 48 1 0.000000919 0.000000021 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000600 RMS 0.000000094 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 21 DE= 7.73D-12 DEPred=-2.20D-11 R=-3.51D-01 Trust test=-3.51D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00243 0.00282 0.00302 0.00339 0.00768 Eigenvalues --- 0.00954 0.01127 0.01307 0.01494 0.01617 Eigenvalues --- 0.01792 0.01873 0.01991 0.02054 0.02068 Eigenvalues --- 0.02129 0.02137 0.02171 0.02173 0.02174 Eigenvalues --- 0.02184 0.02203 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02256 0.02261 0.02282 0.02287 Eigenvalues --- 0.02346 0.02476 0.02504 0.03116 0.04101 Eigenvalues --- 0.04362 0.04624 0.04854 0.05094 0.05470 Eigenvalues --- 0.05542 0.05620 0.05953 0.06487 0.06516 Eigenvalues --- 0.06985 0.08249 0.08440 0.09524 0.12666 Eigenvalues --- 0.15257 0.15463 0.15730 0.15914 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16010 0.16039 0.16140 0.16835 0.17769 Eigenvalues --- 0.19007 0.19158 0.20546 0.21964 0.22046 Eigenvalues --- 0.22360 0.22931 0.23174 0.23466 0.23657 Eigenvalues --- 0.24060 0.24478 0.24758 0.24873 0.24994 Eigenvalues --- 0.24999 0.25103 0.25361 0.25799 0.26563 Eigenvalues --- 0.26940 0.28834 0.29423 0.29825 0.30281 Eigenvalues --- 0.31907 0.33448 0.33946 0.34457 0.34537 Eigenvalues --- 0.34569 0.34664 0.34761 0.34816 0.35351 Eigenvalues --- 0.35415 0.35446 0.35451 0.35479 0.35511 Eigenvalues --- 0.35662 0.35858 0.35958 0.36216 0.36453 Eigenvalues --- 0.38002 0.39346 0.40885 0.41758 0.42300 Eigenvalues --- 0.42974 0.43236 0.45393 0.45746 0.46532 Eigenvalues --- 0.46752 0.46798 0.47032 0.47438 0.47634 Eigenvalues --- 0.47688 0.48067 0.49366 0.50603 0.52091 Eigenvalues --- 0.52838 0.53621 0.54047 0.56031 0.59039 Eigenvalues --- 0.63650 0.65984 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.08704063D-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= 2.43209932D-03 Quartic linear search produced a step of -0.49310. 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 -0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 -0.00000 0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.04393 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0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 -0.00000 0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 -0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R47 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.260112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961554 7.975976 6.687838 2 9 0 -2.023076 10.801305 2.789507 3 9 0 2.366687 9.389053 -0.064351 4 8 0 1.086728 8.436996 4.451646 5 7 0 1.114465 11.198081 5.101790 6 7 0 2.091487 10.926240 5.993002 7 7 0 2.730196 12.591051 4.598080 8 7 0 -0.482872 7.381288 6.490171 9 7 0 3.758077 4.204104 11.986486 10 6 0 3.034031 11.786238 5.648971 11 6 0 1.514390 12.187885 4.279506 12 6 0 -0.113720 10.439114 5.102062 13 6 0 -0.055712 9.197587 4.168442 14 6 0 -1.347733 8.334936 4.370521 15 6 0 -1.352034 7.106937 3.450615 16 6 0 -1.466692 7.890384 5.802419 17 6 0 -2.180343 7.281643 8.048484 18 6 0 -0.859627 7.036332 7.770414 19 6 0 2.978130 4.688851 11.273369 20 6 0 0.127340 6.443667 8.683990 21 6 0 -0.105074 6.381607 10.065755 22 6 0 0.823510 5.805753 10.917168 23 6 0 2.016631 5.283155 10.397743 24 6 0 2.264226 5.348865 9.020062 25 6 0 1.326464 5.924093 8.176596 26 6 0 0.056270 9.652057 2.717140 27 6 0 1.174316 9.306646 1.956447 28 6 0 1.280412 9.737407 0.642402 29 6 0 0.305000 10.513586 0.034950 30 6 0 -0.814912 10.866128 0.781473 31 6 0 -0.918332 10.434425 2.093899 32 1 0 3.973732 11.838098 6.182011 33 1 0 0.894717 12.578366 3.484236 34 1 0 0.938636 8.021953 5.322109 35 1 0 -2.212218 8.961754 4.133338 36 1 0 -2.730392 7.073644 8.954861 37 1 0 -1.012215 6.804176 10.485763 38 1 0 0.637316 5.764864 11.985030 39 1 0 3.188301 4.946575 8.618753 40 1 0 1.513922 5.969496 7.109683 41 1 0 1.956510 8.704833 2.401822 42 1 0 0.423450 10.832035 -0.994595 43 1 0 -1.610087 11.470826 0.359333 44 1 0 -0.937215 11.094420 4.812062 45 1 0 -0.271824 10.114801 6.132279 46 1 0 -0.462528 6.499244 3.630766 47 1 0 -2.238528 6.494180 3.634463 48 1 0 -1.357614 7.412356 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905121 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647761 4.245415 4.789461 0.000000 5 N 5.432443 3.917684 5.615127 2.836732 0.000000 6 N 5.892374 5.216093 6.255414 3.095425 1.350085 7 N 7.619844 5.391450 5.667732 4.469743 2.191957 8 N 2.556675 5.269123 7.423803 2.780961 4.364286 9 N 9.351798 12.709415 13.192511 9.045844 10.163830 10 C 7.179442 5.892450 6.231684 4.054997 2.080882 11 C 6.601085 4.081222 5.237266 3.779114 1.347518 12 C 4.085571 3.020718 5.826394 2.423344 1.443769 13 C 4.035295 2.888580 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846397 15 C 3.718252 3.812573 5.602849 2.952741 5.054448 16 C 1.739513 4.226188 7.166575 2.939953 4.253717 17 C 1.715735 6.330055 9.535971 4.994580 5.905696 18 C 2.544208 6.351226 8.793630 4.094433 5.323415 19 C 8.192199 11.590948 12.288598 8.010112 9.161425 20 C 3.984201 7.639256 9.498601 4.775617 6.034154 21 C 4.702320 8.726755 10.852344 6.096165 7.023293 22 C 6.076496 9.955776 11.653977 6.985392 7.936024 23 C 6.767348 10.230077 11.244392 6.794667 7.990455 24 C 6.296805 9.323619 9.942845 5.638570 7.133592 25 C 4.981337 8.001709 9.000067 4.499711 6.108545 26 C 5.261459 2.376907 3.625450 2.355149 3.032577 27 C 6.423563 3.626473 2.347800 2.643857 3.670734 28 C 7.592378 4.081050 1.341955 4.029754 4.695449 29 C 7.833949 3.618052 2.350530 4.942725 5.176546 30 C 6.917094 2.344368 3.608288 4.794485 4.743187 31 C 5.596695 1.356071 4.067210 3.683607 3.709830 32 H 7.954246 6.967477 6.899090 4.785023 3.122804 33 H 6.805578 3.486275 4.993083 4.257194 2.137746 34 H 4.132652 4.786503 5.737790 0.975652 3.188611 35 H 2.838791 2.285958 6.226519 3.355553 4.123817 36 H 2.450925 7.239292 10.615438 6.058719 6.829353 37 H 4.426880 8.731050 11.375565 6.594106 7.267485 38 H 6.775036 10.816703 12.700907 8.005881 8.782170 39 H 7.122248 9.768133 9.788103 5.827901 7.466670 40 H 4.922784 7.383811 7.992956 3.651878 5.615096 41 H 6.564184 4.514709 2.591989 2.242774 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146332 43 H 7.354619 2.554323 4.508660 5.764023 5.476173 44 H 4.164274 2.314247 6.132164 3.359784 2.074627 45 H 3.481072 3.835661 6.773970 2.735914 2.038921 46 H 4.215633 4.653037 5.478078 2.613220 5.170095 47 H 3.470099 4.394508 6.577957 3.936960 5.960058 48 H 4.611232 3.475400 4.884454 3.350824 5.266379 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406672 0.000000 9 N 9.158957 11.224347 7.634764 0.000000 10 C 1.321493 1.358091 5.699106 9.908436 0.000000 11 C 2.204736 1.319930 5.655040 11.321327 2.084722 12 C 2.427757 3.601762 3.378375 10.062875 3.467303 13 C 3.305711 4.411516 2.978563 10.030039 4.294135 14 C 4.601688 5.898797 2.479989 10.056639 5.722393 15 C 5.736605 6.932300 3.173265 10.363435 6.779837 16 C 4.681173 6.415651 1.303872 8.895479 5.954640 17 C 5.979684 8.013020 2.306442 7.761696 7.296488 18 C 5.196119 7.335219 1.378391 6.864399 6.497900 19 C 8.220306 10.347256 6.488970 1.162684 9.055931 20 C 5.585046 7.826867 2.462587 5.394847 6.797298 21 C 6.485821 8.745937 3.731876 4.832666 7.653234 22 C 7.216271 9.466076 4.877217 3.510043 8.270823 23 C 7.159033 9.356848 5.091051 2.592506 8.116405 24 C 6.348231 8.498253 4.251781 3.513082 7.307300 25 C 5.511335 7.695749 2.870739 4.835946 6.608284 26 C 4.061641 4.396079 4.436533 11.371207 4.692273 27 C 4.445004 4.492917 5.196915 11.546144 4.820959 28 C 5.540766 5.088472 6.546515 12.862524 5.686706 29 C 6.233796 5.569524 7.218165 13.948926 6.370596 30 C 5.967479 5.487225 6.696535 13.814742 6.273237 31 C 4.950141 4.922775 5.370147 12.591624 5.485172 32 H 2.100013 2.149920 6.310264 9.592513 1.081600 33 H 3.233526 2.147043 6.159790 12.272545 3.144870 34 H 3.195942 4.960903 1.948206 8.181635 4.320574 35 H 5.083250 6.149409 3.323127 10.952241 6.148006 36 H 6.845847 8.901761 3.349730 7.715260 8.146535 37 H 6.841730 9.064126 4.071612 5.636331 8.036642 38 H 8.041070 10.273461 5.836191 3.489287 9.063489 39 H 6.622233 8.649491 4.892464 3.495359 7.458177 40 H 5.113694 7.185573 2.522725 5.651199 6.186995 41 H 4.224860 4.530434 4.941351 10.740950 4.604355 42 H 7.184548 6.300256 8.291609 14.951845 7.201570 43 H 6.762873 6.169273 7.455341 14.724576 7.046104 44 H 3.255140 3.966812 4.099978 10.999754 4.117017 45 H 2.502613 4.183026 2.764909 9.243819 3.735769 46 H 5.630404 6.945451 2.992426 9.638425 6.652172 47 H 6.629849 7.923927 3.467615 10.533756 7.737183 48 H 6.094503 6.953724 4.181366 11.328557 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969354 2.523792 1.504031 2.481515 17 C 7.206071 4.787688 4.820750 3.915364 4.675149 18 C 6.660398 4.388098 4.276858 3.672042 4.348346 19 C 10.358194 8.983879 8.944993 8.925040 9.262448 20 C 7.370172 5.371398 5.292236 4.935458 5.478749 21 C 8.355610 6.411059 6.535326 6.147795 6.770605 22 C 9.234040 7.494124 7.604136 7.346404 7.885144 23 C 9.239068 7.691979 7.643402 7.547166 7.933264 24 C 8.355078 6.849524 6.613093 6.601598 6.869272 25 C 7.379547 5.649097 5.356442 5.239246 5.559529 26 C 3.316253 2.517183 1.524913 2.537657 2.999823 27 C 3.716691 3.582794 2.533334 3.623907 3.667928 28 C 4.391823 4.724888 3.809145 4.772100 4.662102 29 C 4.720398 5.084929 4.352898 5.125936 5.100763 30 C 4.405556 4.397897 3.851229 4.424036 4.641587 31 C 3.710746 3.113915 2.564685 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623566 7.629429 33 H 1.081168 2.865433 3.577865 4.880654 5.914858 34 H 4.332840 2.645476 1.924004 2.496189 3.096274 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126044 5.746079 5.880039 4.951644 5.674303 37 H 8.595679 6.557767 6.822893 6.312843 7.049855 38 H 10.069735 8.353916 8.565216 8.278069 8.865377 39 H 8.606255 7.310160 6.957011 7.078423 7.210510 40 H 6.832150 5.163066 4.640607 4.613826 4.785004 41 H 3.981560 3.819016 2.722644 3.864016 3.820955 42 H 5.553793 6.132876 5.436723 6.177140 6.065359 43 H 5.064019 5.079077 4.700319 5.098261 5.354077 44 H 2.736723 1.091636 2.188439 2.824577 4.233867 45 H 3.304695 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220066 2.781304 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880579 4.242862 2.829183 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314055 6.775110 27 C 4.875676 7.243430 6.564561 10.553805 7.385975 28 C 6.130567 8.535669 7.917331 11.890653 8.766152 29 C 6.579041 8.991057 8.560669 12.937358 9.560423 30 C 5.872799 8.217200 7.969607 12.752482 9.104711 31 C 4.530559 6.854909 6.616140 11.508984 7.774887 32 H 6.732514 7.881474 6.995808 8.833169 7.081985 33 H 5.738241 7.638300 7.222409 11.280765 8.078418 34 H 2.456341 4.208231 3.193650 7.119453 3.801504 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675365 3.408082 40 H 3.779260 4.031212 2.684854 4.595676 2.150788 41 H 4.893434 7.143095 6.287790 9.791638 6.922742 42 H 7.643647 10.057946 9.637376 13.955932 10.631107 43 H 6.516695 8.774821 8.669028 13.644160 9.878810 44 H 3.395144 5.153354 5.022544 9.905035 6.144477 45 H 2.546478 3.916768 3.536378 8.150702 4.488629 46 H 2.767615 4.804089 4.193190 8.574674 5.087839 47 H 2.691682 4.484090 4.393335 9.424734 5.576522 48 H 3.436137 5.708154 5.405111 10.243398 6.527926 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045124 9.089729 9.051077 7.944769 6.731773 27 C 8.715134 9.626725 9.389007 8.169858 7.082023 28 C 10.098541 11.010789 10.749375 9.508542 8.444380 29 C 10.856264 11.868244 11.733481 10.547281 9.401767 30 C 10.335022 11.446577 11.474314 10.382467 9.148608 31 C 8.979822 10.114776 10.203108 9.163151 7.898190 32 H 7.841773 8.290645 8.035541 7.286088 6.779516 33 H 9.094822 10.055936 10.113129 9.207964 8.153772 34 H 5.126621 6.019094 5.867295 4.751573 3.563639 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933479 4.253048 5.274655 5.284442 4.287802 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269424 9.066393 8.697486 7.426864 6.440301 42 H 11.933858 12.934978 12.771596 11.564902 10.440979 43 H 11.062542 12.226338 12.337343 11.291454 10.024928 44 H 7.106641 8.266950 8.584628 7.808193 6.570891 45 H 5.425567 6.531678 6.839300 6.122499 4.929076 46 H 6.445983 7.431452 7.308699 6.148420 4.918929 47 H 6.776859 7.930183 8.081765 7.112750 5.802166 48 H 7.834089 8.936220 8.936432 7.821880 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665718 6.508006 7.280130 7.282969 33 H 3.139222 3.621666 4.036809 4.063084 3.627605 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998673 5.053845 4.100500 36 H 7.302251 8.319305 9.606204 10.030534 9.211746 37 H 8.342877 9.153825 10.523865 11.167555 10.521959 38 H 10.066860 10.649181 12.035359 12.863328 12.395626 39 H 8.171916 8.212958 9.498120 10.629521 10.606120 40 H 5.914427 6.148800 7.488485 8.494828 8.333470 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970037 4.038901 45 H 3.461930 4.492439 5.717570 6.137522 5.430521 46 H 3.323265 3.655695 4.738550 5.443706 5.226119 47 H 4.009958 4.730032 5.643925 5.965036 5.411115 48 H 2.667394 3.193278 3.931828 4.240543 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133156 4.160087 0.000000 34 H 4.437307 4.951181 4.913309 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851828 8.679516 8.565695 5.249567 5.203898 37 H 9.143900 8.289892 9.273567 5.652622 6.815311 38 H 11.048045 9.038300 10.897411 7.041290 8.943658 39 H 9.463332 7.351714 9.479875 5.038533 8.087411 40 H 7.142097 6.430531 7.563362 2.781898 5.629952 41 H 3.369128 5.308141 4.159721 3.167091 4.521332 42 H 3.390762 8.069717 4.830288 6.932728 6.061384 43 H 2.135737 8.075735 4.155202 6.558952 4.571774 44 H 2.797205 5.152399 2.705771 3.635796 2.575764 45 H 4.102273 4.582245 3.800277 2.549824 3.015031 46 H 4.249161 7.395445 6.230514 2.672554 3.062344 47 H 4.431906 8.581354 6.845226 3.908531 2.517637 48 H 3.069276 7.893233 5.738736 3.764924 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316982 0.000000 38 H 4.715537 2.459456 0.000000 39 H 6.298279 4.957897 4.302202 0.000000 40 H 4.757944 4.298369 4.957753 2.475319 0.000000 41 H 8.220107 8.819066 10.110468 7.368314 5.462775 42 H 11.093416 12.250853 13.935300 11.606011 9.513818 43 H 9.719743 11.166005 13.144035 11.567558 9.251556 44 H 6.045238 7.113558 9.073851 8.325069 6.127967 45 H 4.822879 5.519170 7.348685 6.698178 4.618200 46 H 5.815422 6.883759 8.458292 6.373331 4.036069 47 H 5.374416 6.967084 8.861961 7.529190 5.141336 48 H 6.704216 8.114518 9.926685 8.087048 5.700445 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496665 6.399374 6.061006 4.768273 4.400704 47 H 4.899463 6.879774 5.990695 4.923654 4.818289 48 H 3.557234 5.138041 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822580889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000004 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000025 0.000013 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 959. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 959. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2874 34. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 -0.000000990 -0.000000763 2 9 0.000000096 -0.000000236 -0.000000190 3 9 0.000000989 0.000001262 0.000000513 4 8 0.000000217 0.000000331 0.000000129 5 7 -0.000000561 0.000000306 0.000000447 6 7 -0.000000512 0.000000050 0.000000408 7 7 -0.000000520 0.000000256 0.000000631 8 7 0.000000087 -0.000000375 -0.000000259 9 7 -0.000000314 -0.000000085 0.000000125 10 6 -0.000001141 0.000001106 0.000001556 11 6 -0.000000770 0.000000695 0.000001039 12 6 -0.000000477 -0.000000111 0.000000196 13 6 0.000000221 0.000000163 -0.000000067 14 6 0.000000153 -0.000000350 -0.000000367 15 6 0.000000822 -0.000000064 -0.000000558 16 6 0.000000085 -0.000000362 -0.000000521 17 6 -0.000000329 -0.000001003 -0.000000711 18 6 -0.000000107 -0.000000619 -0.000000433 19 6 -0.000000206 -0.000000212 0.000000058 20 6 -0.000000161 -0.000000532 -0.000000250 21 6 -0.000000469 -0.000000671 -0.000000494 22 6 -0.000000500 -0.000000675 -0.000000249 23 6 -0.000000298 -0.000000261 -0.000000108 24 6 0.000000094 -0.000000037 -0.000000071 25 6 -0.000000038 -0.000000150 -0.000000177 26 6 0.000000232 0.000000348 0.000000109 27 6 0.000000568 0.000000716 0.000000220 28 6 0.000000691 0.000000877 0.000000480 29 6 0.000000634 0.000000766 0.000000242 30 6 0.000000429 0.000000389 0.000000047 31 6 0.000000174 0.000000144 0.000000156 32 1 -0.000000949 0.000000779 0.000001201 33 1 -0.000000591 0.000000402 0.000000688 34 1 0.000000116 0.000000163 0.000000089 35 1 0.000000163 -0.000000458 -0.000000488 36 1 -0.000000350 -0.000001246 -0.000000868 37 1 -0.000000619 -0.000001049 -0.000000531 38 1 -0.000000693 -0.000000860 -0.000000308 39 1 0.000000227 0.000000256 0.000000101 40 1 0.000000281 0.000000074 -0.000000118 41 1 0.000000588 0.000000828 0.000000344 42 1 0.000000790 0.000000933 0.000000332 43 1 0.000000352 0.000000250 0.000000001 44 1 -0.000000507 -0.000000223 0.000000098 45 1 -0.000000478 -0.000000229 0.000000099 46 1 0.000000864 0.000000042 -0.000000437 47 1 0.000000855 -0.000000372 -0.000000843 48 1 0.000000918 0.000000031 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001556 RMS 0.000000539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000052 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 22 DE= -1.50D-11 DEPred=-5.26D-11 R= 2.85D-01 Trust test= 2.85D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00242 0.00250 0.00304 0.00332 0.00778 Eigenvalues --- 0.00953 0.01127 0.01297 0.01507 0.01617 Eigenvalues --- 0.01792 0.01872 0.01997 0.02053 0.02068 Eigenvalues --- 0.02129 0.02137 0.02171 0.02173 0.02175 Eigenvalues --- 0.02183 0.02203 0.02206 0.02211 0.02228 Eigenvalues --- 0.02234 0.02256 0.02261 0.02267 0.02288 Eigenvalues --- 0.02346 0.02478 0.02506 0.03115 0.04042 Eigenvalues --- 0.04355 0.04623 0.04870 0.05093 0.05474 Eigenvalues --- 0.05537 0.05620 0.05954 0.06488 0.06523 Eigenvalues --- 0.06978 0.08256 0.08458 0.09533 0.12700 Eigenvalues --- 0.15245 0.15503 0.15733 0.15913 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16011 0.16043 0.16142 0.16837 0.17783 Eigenvalues --- 0.19003 0.19250 0.20524 0.21974 0.22047 Eigenvalues --- 0.22357 0.22936 0.23186 0.23487 0.23673 Eigenvalues --- 0.24056 0.24494 0.24758 0.24872 0.24994 Eigenvalues --- 0.24998 0.25108 0.25388 0.25804 0.26575 Eigenvalues --- 0.26957 0.28814 0.29413 0.29862 0.30225 Eigenvalues --- 0.31938 0.33451 0.33948 0.34466 0.34528 Eigenvalues --- 0.34548 0.34671 0.34771 0.34826 0.35352 Eigenvalues --- 0.35416 0.35442 0.35448 0.35479 0.35515 Eigenvalues --- 0.35663 0.35863 0.35957 0.36207 0.36459 Eigenvalues --- 0.38055 0.39387 0.40927 0.41757 0.42301 Eigenvalues --- 0.42975 0.43235 0.45393 0.45743 0.46518 Eigenvalues --- 0.46751 0.46798 0.47010 0.47454 0.47625 Eigenvalues --- 0.47693 0.48073 0.49353 0.50703 0.52099 Eigenvalues --- 0.52901 0.53590 0.54050 0.56030 0.59064 Eigenvalues --- 0.63624 0.66002 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.91573439D-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= 2.42389920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001400 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00637 D86 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D87 -3.11480 0.00000 0.00000 0.00000 0.00000 -3.11480 D88 0.01685 -0.00000 0.00000 -0.00000 -0.00000 0.01685 D89 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D90 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D91 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D93 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D94 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D95 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D96 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D97 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D98 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12636 -0.00000 0.00000 -0.00000 -0.00000 -3.12636 D102 0.01108 0.00000 0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.921004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975961 6.687833 2 9 0 -2.023073 10.801313 2.789515 3 9 0 2.366676 9.389050 -0.064358 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114474 11.198076 5.101788 6 7 0 2.091498 10.926232 5.992997 7 7 0 2.730211 12.591037 4.598069 8 7 0 -0.482872 7.381292 6.490173 9 7 0 3.758079 4.204122 11.986496 10 6 0 3.034043 11.786229 5.648965 11 6 0 1.514401 12.187879 4.279501 12 6 0 -0.113713 10.439113 5.102064 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347734 8.334939 4.370522 15 6 0 -1.352038 7.106942 3.450614 16 6 0 -1.466692 7.890384 5.802420 17 6 0 -2.180349 7.281627 8.048478 18 6 0 -0.859630 7.036327 7.770414 19 6 0 2.978131 4.688865 11.273377 20 6 0 0.127338 6.443666 8.683991 21 6 0 -0.105086 6.381590 10.065754 22 6 0 0.823498 5.805739 10.917169 23 6 0 2.016631 5.283164 10.397749 24 6 0 2.264236 5.348890 9.020070 25 6 0 1.326473 5.924114 8.176602 26 6 0 0.056269 9.652057 2.717140 27 6 0 1.174311 9.306644 1.956444 28 6 0 1.280404 9.737406 0.642399 29 6 0 0.304993 10.513590 0.034951 30 6 0 -0.814915 10.866134 0.781478 31 6 0 -0.918333 10.434430 2.093904 32 1 0 3.973745 11.838086 6.182002 33 1 0 0.894727 12.578360 3.484232 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212217 8.961760 4.133341 36 1 0 -2.730401 7.073620 8.954852 37 1 0 -1.012237 6.804142 10.485759 38 1 0 0.637296 5.764838 11.985029 39 1 0 3.188320 4.946618 8.618764 40 1 0 1.513939 5.969529 7.109691 41 1 0 1.956504 8.704828 2.401815 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610089 11.470836 0.359341 44 1 0 -0.937208 11.094421 4.812067 45 1 0 -0.271814 10.114799 6.132281 46 1 0 -0.462535 6.499244 3.630766 47 1 0 -2.238536 6.494187 3.634460 48 1 0 -1.357616 7.412362 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432459 3.917681 5.615127 2.836732 0.000000 6 N 5.892392 5.216090 6.255414 3.095425 1.350085 7 N 7.619861 5.391446 5.667725 4.469740 2.191958 8 N 2.556675 5.269120 7.423806 2.780962 4.364283 9 N 9.351798 12.709409 13.192519 9.045845 10.163821 10 C 7.179459 5.892447 6.231686 4.054998 2.080882 11 C 6.601100 4.081218 5.237264 3.779113 1.347518 12 C 4.085585 3.020716 5.826395 2.423344 1.443769 13 C 4.035301 2.888579 4.880698 1.401383 2.498485 14 C 2.846616 3.006437 5.880149 2.437949 3.846397 15 C 3.718243 3.812573 5.602846 2.952740 5.054447 16 C 1.739513 4.226187 7.166575 2.939954 4.253720 17 C 1.715735 6.330056 9.535973 4.994585 5.905711 18 C 2.544209 6.351225 8.793634 4.094436 5.323420 19 C 8.192200 11.590943 12.288606 8.010113 9.161417 20 C 3.984201 7.639253 9.498607 4.775620 6.034156 21 C 4.702319 8.726756 10.852354 6.096174 7.023306 22 C 6.076496 9.955776 11.653988 6.985399 7.936033 23 C 6.767349 10.230073 11.244399 6.794669 7.990450 24 C 6.296806 9.323611 9.942847 5.638565 7.133573 25 C 4.981337 8.001701 9.000068 4.499705 6.108527 26 C 5.261462 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029756 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917095 2.344368 3.608288 4.794486 4.743185 31 C 5.596698 1.356071 4.067210 3.683607 3.709828 32 H 7.954264 6.967474 6.899091 4.785024 3.122804 33 H 6.805592 3.486271 4.993078 4.257192 2.137746 34 H 4.132656 4.786501 5.737793 0.975652 3.188609 35 H 2.838792 2.285956 6.226517 3.355552 4.123818 36 H 2.450924 7.239294 10.615440 6.058724 6.829371 37 H 4.426880 8.731056 11.375578 6.594119 7.267511 38 H 6.775036 10.816705 12.700921 8.005891 8.782186 39 H 7.122249 9.768122 9.788101 5.827890 7.466639 40 H 4.922785 7.383800 7.992951 3.651862 5.615065 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867642 4.506202 2.593014 5.986460 6.146330 43 H 7.354620 2.554323 4.508660 5.764024 5.476170 44 H 4.164287 2.314245 6.132166 3.359784 2.074627 45 H 3.481091 3.835660 6.773970 2.735912 2.038921 46 H 4.215622 4.653039 5.478079 2.613220 5.170096 47 H 3.470086 4.394506 6.577952 3.936960 5.960058 48 H 4.611225 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158946 11.224335 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908425 0.000000 11 C 2.204736 1.319930 5.655037 11.321317 2.084722 12 C 2.427756 3.601762 3.378372 10.062867 3.467303 13 C 3.305711 4.411513 2.978562 10.030038 4.294135 14 C 4.601689 5.898795 2.479989 10.056641 5.722393 15 C 5.736605 6.932295 3.173269 10.363442 6.779837 16 C 4.681176 6.415652 1.303872 8.895480 5.954643 17 C 5.979701 8.013037 2.306442 7.761697 7.296505 18 C 5.196126 7.335225 1.378391 6.864399 6.497908 19 C 8.220297 10.347247 6.488971 1.162684 9.055922 20 C 5.585049 7.826869 2.462587 5.394848 6.797301 21 C 6.485839 8.745954 3.731877 4.832666 7.653253 22 C 7.216283 9.466089 4.877218 3.510043 8.270837 23 C 7.159027 9.356842 5.091051 2.592506 8.116400 24 C 6.348208 8.498230 4.251780 3.513082 7.307276 25 C 5.511314 7.695729 2.870738 4.835946 6.608263 26 C 4.061640 4.396074 4.436533 11.371207 4.692273 27 C 4.445004 4.492911 5.196916 11.546148 4.820960 28 C 5.540766 5.088465 6.546517 12.862529 5.686706 29 C 6.233794 5.569517 7.218166 13.948929 6.370595 30 C 5.967477 5.487219 6.696535 13.814743 6.273235 31 C 4.950139 4.922770 5.370146 12.591622 5.485170 32 H 2.100013 2.149920 6.310262 9.592500 1.081600 33 H 3.233526 2.147043 6.159787 12.272536 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320573 35 H 5.083250 6.149408 3.323127 10.952242 6.148007 36 H 6.845868 8.901782 3.349730 7.715261 8.146557 37 H 6.841762 9.064158 4.071614 5.636331 8.036676 38 H 8.041091 10.273483 5.836192 3.489287 9.063513 39 H 6.622195 8.649451 4.892463 3.495360 7.458137 40 H 5.113657 7.185536 2.522723 5.651199 6.186957 41 H 4.224862 4.530428 4.941354 10.740956 4.604358 42 H 7.184547 6.300250 8.291610 14.951849 7.201569 43 H 6.762871 6.169268 7.455340 14.724574 7.046102 44 H 3.255140 3.966814 4.099974 10.999743 4.117017 45 H 2.502611 4.183026 2.764904 9.243807 3.735768 46 H 5.630404 6.945448 2.992430 9.638433 6.652173 47 H 6.629850 7.923923 3.467623 10.533769 7.737184 48 H 6.094499 6.953716 4.181369 11.328563 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206086 4.787699 4.820755 3.915364 4.675144 18 C 6.660403 4.388101 4.276860 3.672043 4.348347 19 C 10.358186 8.983872 8.944992 8.925041 9.262455 20 C 7.370173 5.371397 5.292237 4.935459 5.478752 21 C 8.355624 6.411068 6.535332 6.147797 6.770606 22 C 9.234050 7.494129 7.604141 7.346406 7.885146 23 C 9.239063 7.691974 7.643401 7.547168 7.933270 24 C 8.355059 6.849509 6.613087 6.601598 6.869281 25 C 7.379530 5.649083 5.356436 5.239246 5.559538 26 C 3.316250 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391820 4.724888 3.809145 4.772099 4.662099 29 C 4.720394 5.084929 4.352898 5.125935 5.100761 30 C 4.405552 4.397897 3.851229 4.424035 4.641586 31 C 3.710743 3.113914 2.564684 3.126538 3.619523 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880652 5.914854 34 H 4.332838 2.645473 1.924003 2.496190 3.096275 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746092 5.880045 4.951643 5.674296 37 H 8.595706 6.557785 6.822904 6.312846 7.049853 38 H 10.069753 8.353925 8.565224 8.278072 8.865378 39 H 8.606223 7.310138 6.957000 7.078423 7.210522 40 H 6.832119 5.163041 4.640593 4.613825 4.785016 41 H 3.981558 3.819017 2.722645 3.864016 3.820952 42 H 5.553789 6.132875 5.436723 6.177139 6.065357 43 H 5.064014 5.079076 4.700319 5.098260 5.354076 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763375 10.314056 6.775111 27 C 4.875677 7.243433 6.564564 10.553809 7.385979 28 C 6.130567 8.535671 7.917334 11.890658 8.766156 29 C 6.579041 8.991059 8.560671 12.937361 9.560426 30 C 5.872798 8.217201 7.969607 12.752482 9.104712 31 C 4.530558 6.854912 6.616140 11.508982 7.774887 32 H 6.732517 7.881492 6.995817 8.833159 7.081989 33 H 5.738241 7.638312 7.222413 11.280757 8.078419 34 H 2.456342 4.208236 3.193653 7.119453 3.801507 35 H 2.118839 4.260536 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938857 37 H 4.829091 2.744598 2.729524 4.584515 2.162161 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143099 6.287795 9.791644 6.922748 42 H 7.643646 10.057947 9.637378 13.955935 10.631110 43 H 6.516694 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153363 5.022544 9.905026 6.144474 45 H 2.546481 3.916782 3.536382 8.150692 4.488626 46 H 2.767613 4.804081 4.193188 8.574682 5.087841 47 H 2.691683 4.484083 4.393337 9.424747 5.576528 48 H 3.436137 5.708150 5.405111 10.243404 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089735 9.051078 7.944765 6.731768 27 C 8.715143 9.626734 9.389011 8.169857 7.082022 28 C 10.098550 11.010798 10.749380 9.508542 8.444379 29 C 10.856270 11.868251 11.733484 10.547280 9.401765 30 C 10.335027 11.446581 11.474314 10.382463 9.148605 31 C 8.979826 10.114779 10.203108 9.163145 7.898185 32 H 7.841794 8.290662 8.035535 7.286063 6.779495 33 H 9.094835 10.055944 10.113124 9.207947 8.153756 34 H 5.126629 6.019100 5.867297 4.751568 3.563633 35 H 6.803734 8.074426 8.405833 7.547952 6.172323 36 H 2.933477 4.253047 5.274656 5.284444 4.287804 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697492 7.426864 6.440301 42 H 11.933865 12.934985 12.771599 11.564901 10.440978 43 H 11.062545 12.226340 12.337342 11.291450 10.024923 44 H 7.106646 8.266952 8.584620 7.808178 6.570876 45 H 5.425575 6.531681 6.839291 6.122480 4.929058 46 H 6.445982 7.431453 7.308706 6.148430 4.918938 47 H 6.776860 7.930186 8.081775 7.112767 5.802182 48 H 7.834090 8.936222 8.936437 7.821888 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508006 7.280129 7.282967 33 H 3.139218 3.621661 4.036804 4.063078 3.627599 34 H 3.197135 3.610217 4.995925 5.879098 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100497 36 H 7.302255 8.319309 9.606206 10.030536 9.211748 37 H 8.342888 9.153837 10.523877 11.167565 10.521967 38 H 10.066868 10.649192 12.035371 12.863337 12.395632 39 H 8.171908 8.212952 9.498116 10.629516 10.606113 40 H 5.914416 6.148792 7.488478 8.494821 8.333462 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738551 5.443708 5.226121 47 H 4.009956 4.730029 5.643920 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133151 4.160086 0.000000 34 H 4.437306 4.951180 4.913305 0.000000 35 H 2.828816 7.122948 4.811885 3.496324 0.000000 36 H 7.851831 8.679539 8.565711 5.249572 5.203898 37 H 9.143908 8.289930 9.273591 5.652634 6.815313 38 H 11.048051 9.038327 10.897426 7.041299 8.943659 39 H 9.463324 7.351669 9.479846 5.038522 8.087410 40 H 7.142087 6.430490 7.563334 2.781882 5.629950 41 H 3.369128 5.308143 4.159718 3.167094 4.521331 42 H 3.390762 8.069716 4.830283 6.932729 6.061382 43 H 2.135737 8.075732 4.155196 6.558952 4.571772 44 H 2.797205 5.152399 2.705773 3.635794 2.575764 45 H 4.102273 4.582244 3.800278 2.549820 3.015033 46 H 4.249163 7.395446 6.230512 2.672556 3.062344 47 H 4.431903 8.581355 6.845222 3.908534 2.517635 48 H 3.069275 7.893228 5.738729 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.715535 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298369 4.957753 2.475319 0.000000 41 H 8.220111 8.819081 10.110482 7.368309 5.462767 42 H 11.093417 12.250863 13.935310 11.606007 9.513812 43 H 9.719744 11.166011 13.144039 11.567551 9.251549 44 H 6.045250 7.113572 9.073858 8.325047 6.127945 45 H 4.822896 5.519190 7.348694 6.698151 4.618171 46 H 5.815413 6.883754 8.458291 6.373345 4.036084 47 H 5.374407 6.967078 8.861961 7.529212 5.141358 48 H 6.704211 8.114516 9.926686 8.087058 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768274 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818292 48 H 3.557227 5.138037 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821951168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000003 -0.000006 0.000007 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 -0.000000900 -0.000000833 2 9 -0.000000048 -0.000000167 -0.000000190 3 9 0.000000935 0.000001278 0.000000556 4 8 0.000000264 0.000000331 0.000000119 5 7 -0.000000581 0.000000265 0.000000402 6 7 -0.000000777 0.000000679 0.000001017 7 7 -0.000001107 0.000001118 0.000001472 8 7 -0.000000047 -0.000000271 -0.000000314 9 7 -0.000000350 -0.000000068 0.000000076 10 6 -0.000000523 0.000000115 0.000000639 11 6 -0.000000457 0.000000289 0.000000544 12 6 -0.000000501 -0.000000165 0.000000206 13 6 0.000000132 0.000000184 0.000000002 14 6 0.000000166 -0.000000316 -0.000000278 15 6 0.000000808 -0.000000157 -0.000000515 16 6 0.000000118 -0.000000611 -0.000000485 17 6 -0.000000252 -0.000000979 -0.000000695 18 6 -0.000000016 -0.000000608 -0.000000613 19 6 -0.000000200 -0.000000226 0.000000100 20 6 -0.000000143 -0.000000492 -0.000000394 21 6 -0.000000452 -0.000000770 -0.000000347 22 6 -0.000000414 -0.000000648 -0.000000236 23 6 -0.000000344 -0.000000226 -0.000000195 24 6 -0.000000016 -0.000000033 -0.000000102 25 6 0.000000152 -0.000000176 -0.000000127 26 6 0.000000276 0.000000312 0.000000188 27 6 0.000000566 0.000000694 0.000000265 28 6 0.000000714 0.000000907 0.000000367 29 6 0.000000594 0.000000781 0.000000307 30 6 0.000000456 0.000000364 0.000000035 31 6 0.000000291 0.000000162 -0.000000035 32 1 -0.000000959 0.000000807 0.000001239 33 1 -0.000000579 0.000000382 0.000000686 34 1 0.000000160 0.000000170 0.000000051 35 1 0.000000169 -0.000000457 -0.000000452 36 1 -0.000000409 -0.000001248 -0.000000778 37 1 -0.000000665 -0.000001000 -0.000000498 38 1 -0.000000697 -0.000000832 -0.000000323 39 1 0.000000186 0.000000240 0.000000105 40 1 0.000000257 0.000000035 -0.000000089 41 1 0.000000617 0.000000811 0.000000383 42 1 0.000000786 0.000000920 0.000000368 43 1 0.000000360 0.000000234 0.000000010 44 1 -0.000000467 -0.000000203 0.000000100 45 1 -0.000000521 -0.000000239 0.000000081 46 1 0.000000836 0.000000065 -0.000000474 47 1 0.000000872 -0.000000369 -0.000000834 48 1 0.000000910 0.000000017 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001472 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000055 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 23 DE= -3.96D-11 DEPred=-7.92D-12 R= 4.99D+00 Trust test= 4.99D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00244 0.00280 0.00305 0.00342 0.00774 Eigenvalues --- 0.00954 0.01125 0.01290 0.01486 0.01617 Eigenvalues --- 0.01792 0.01873 0.01997 0.02053 0.02068 Eigenvalues --- 0.02129 0.02137 0.02170 0.02173 0.02175 Eigenvalues --- 0.02184 0.02203 0.02206 0.02210 0.02228 Eigenvalues --- 0.02234 0.02255 0.02261 0.02266 0.02289 Eigenvalues --- 0.02346 0.02476 0.02504 0.03115 0.04087 Eigenvalues --- 0.04342 0.04619 0.04865 0.05093 0.05470 Eigenvalues --- 0.05527 0.05619 0.05954 0.06490 0.06523 Eigenvalues --- 0.06979 0.08247 0.08449 0.09519 0.12685 Eigenvalues --- 0.15129 0.15447 0.15713 0.15908 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16011 0.16040 0.16142 0.16802 0.17748 Eigenvalues --- 0.19008 0.19171 0.20534 0.21878 0.22045 Eigenvalues --- 0.22350 0.22938 0.23181 0.23467 0.23669 Eigenvalues --- 0.24044 0.24471 0.24747 0.24862 0.24993 Eigenvalues --- 0.24999 0.25096 0.25422 0.25794 0.26487 Eigenvalues --- 0.26944 0.28815 0.29394 0.29862 0.30219 Eigenvalues --- 0.31938 0.33456 0.33952 0.34465 0.34521 Eigenvalues --- 0.34552 0.34671 0.34774 0.34820 0.35355 Eigenvalues --- 0.35416 0.35432 0.35448 0.35476 0.35517 Eigenvalues --- 0.35662 0.35865 0.35958 0.36199 0.36461 Eigenvalues --- 0.38015 0.39425 0.40947 0.41768 0.42299 Eigenvalues --- 0.42971 0.43182 0.45389 0.45620 0.46476 Eigenvalues --- 0.46751 0.46802 0.46993 0.47396 0.47625 Eigenvalues --- 0.47671 0.48071 0.49302 0.50711 0.52086 Eigenvalues --- 0.52796 0.53540 0.54055 0.55991 0.59034 Eigenvalues --- 0.63483 0.65987 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.52494204D-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= 2.43529117D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002800 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 -0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00000 0.00000 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00000 0.00000 -2.97332 D8 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 -3.13808 0.00000 0.00000 0.00000 0.00000 -3.13808 D12 -3.10876 -0.00000 0.00000 -0.00000 -0.00000 -3.10877 D13 0.04087 0.00000 0.00000 -0.00000 -0.00000 0.04087 D14 -1.58455 -0.00000 0.00000 -0.00000 -0.00000 -1.58456 D15 2.55183 -0.00000 0.00000 -0.00000 -0.00000 2.55182 D16 0.51112 -0.00000 0.00000 -0.00000 -0.00000 0.51111 D17 1.51615 0.00000 0.00000 0.00000 0.00000 1.51615 D18 -0.63066 0.00000 0.00000 0.00000 0.00000 -0.63066 D19 -2.67137 0.00000 0.00000 0.00000 0.00000 -2.67137 D20 -0.00059 0.00000 0.00000 0.00001 0.00001 -0.00058 D21 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D22 -0.00201 -0.00000 0.00000 -0.00001 -0.00001 -0.00201 D23 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D24 0.00382 0.00000 0.00000 0.00001 0.00001 0.00383 D25 3.13702 0.00000 0.00000 0.00000 0.00000 3.13703 D26 -0.00730 -0.00000 0.00000 0.00000 0.00000 -0.00730 D27 -3.12415 -0.00000 0.00000 -0.00001 -0.00001 -3.12415 D28 0.01307 -0.00000 0.00000 -0.00000 -0.00000 0.01307 D29 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D30 0.89589 -0.00000 0.00000 0.00000 0.00000 0.89589 D31 3.01360 -0.00000 0.00000 0.00000 0.00000 3.01360 D32 -1.15598 0.00000 0.00000 0.00000 0.00000 -1.15598 D33 3.02967 -0.00000 0.00000 0.00000 0.00000 3.02967 D34 -1.13580 -0.00000 0.00000 0.00000 0.00000 -1.13580 D35 0.97780 0.00000 0.00000 0.00000 0.00000 0.97780 D36 -1.16600 -0.00000 0.00000 0.00000 0.00000 -1.16600 D37 0.95171 -0.00000 0.00000 0.00000 0.00000 0.95172 D38 3.06531 0.00000 0.00000 0.00000 0.00000 3.06532 D39 -1.04510 -0.00000 0.00000 0.00000 0.00000 -1.04510 D40 1.08475 0.00000 0.00000 0.00000 0.00000 1.08475 D41 -3.13485 -0.00000 0.00000 0.00000 0.00000 -3.13485 D42 3.12352 -0.00000 0.00000 0.00000 0.00000 3.12352 D43 -1.02981 0.00000 0.00000 0.00000 0.00000 -1.02981 D44 1.03377 -0.00000 0.00000 0.00000 0.00000 1.03377 D45 1.01711 -0.00000 0.00000 0.00000 0.00000 1.01711 D46 -3.13622 -0.00000 0.00000 0.00000 0.00000 -3.13622 D47 -1.07264 -0.00000 0.00000 0.00000 0.00000 -1.07264 D48 -0.01903 -0.00000 0.00000 -0.00000 -0.00000 -0.01903 D49 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D50 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06442 D51 -1.06024 0.00000 0.00000 -0.00000 -0.00000 -1.06024 D52 -2.11539 -0.00000 0.00000 -0.00000 -0.00000 -2.11539 D53 1.04313 -0.00000 0.00000 -0.00000 -0.00000 1.04313 D54 1.00317 -0.00000 0.00000 0.00000 0.00000 1.00317 D55 3.09953 -0.00000 0.00000 0.00000 0.00000 3.09953 D56 -1.09086 -0.00000 0.00000 0.00000 0.00000 -1.09086 D57 -1.13697 0.00000 0.00000 0.00000 0.00000 -1.13697 D58 0.95939 0.00000 0.00000 0.00000 0.00000 0.95939 D59 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D60 3.08157 -0.00000 0.00000 0.00000 0.00000 3.08157 D61 -1.10526 0.00000 0.00000 0.00000 0.00000 -1.10526 D62 0.98754 -0.00000 0.00000 0.00000 0.00000 0.98754 D63 2.35690 -0.00000 0.00000 -0.00002 -0.00002 2.35688 D64 -0.81161 -0.00000 0.00000 -0.00001 -0.00001 -0.81162 D65 -1.77668 -0.00000 0.00000 -0.00002 -0.00002 -1.77670 D66 1.33799 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.397971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975979 6.687838 2 9 0 -2.023078 10.801300 2.789506 3 9 0 2.366691 9.389063 -0.064348 4 8 0 1.086731 8.436999 4.451647 5 7 0 1.114459 11.198085 5.101790 6 7 0 2.091481 10.926249 5.993004 7 7 0 2.730187 12.591060 4.598079 8 7 0 -0.482870 7.381284 6.490169 9 7 0 3.758071 4.204093 11.986487 10 6 0 3.034023 11.786251 5.648973 11 6 0 1.514383 12.187890 4.279504 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347730 8.334932 4.370520 15 6 0 -1.352025 7.106933 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180339 7.281647 8.048485 18 6 0 -0.859625 7.036332 7.770413 19 6 0 2.978126 4.688842 11.273370 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105061 6.381630 10.065757 22 6 0 0.823520 5.805773 10.917171 23 6 0 2.016628 5.283148 10.397743 24 6 0 2.264213 5.348834 9.020058 25 6 0 1.326453 5.924065 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306651 1.956448 28 6 0 1.280414 9.737413 0.642404 29 6 0 0.305001 10.513590 0.034951 30 6 0 -0.814913 10.866128 0.781473 31 6 0 -0.918333 10.434424 2.093899 32 1 0 3.973722 11.838115 6.182014 33 1 0 0.894709 12.578366 3.484233 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212216 8.961748 4.133334 36 1 0 -2.730388 7.073649 8.954863 37 1 0 -1.012192 6.804221 10.485767 38 1 0 0.637335 5.764903 11.985035 39 1 0 3.188278 4.946523 8.618748 40 1 0 1.513902 5.969449 7.109677 41 1 0 1.956514 8.704840 2.401823 42 1 0 0.423450 10.832039 -0.994593 43 1 0 -1.610089 11.470824 0.359333 44 1 0 -0.937221 11.094416 4.812064 45 1 0 -0.271824 10.114800 6.132280 46 1 0 -0.462521 6.499240 3.630770 47 1 0 -2.238521 6.494175 3.634457 48 1 0 -1.357600 7.412352 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432436 3.917683 5.615125 2.836732 0.000000 6 N 5.892369 5.216092 6.255414 3.095428 1.350085 7 N 7.619837 5.391447 5.667729 4.469744 2.191957 8 N 2.556675 5.269123 7.423804 2.780963 4.364290 9 N 9.351797 12.709418 13.192517 9.045848 10.163841 10 C 7.179436 5.892449 6.231684 4.055000 2.080883 11 C 6.601078 4.081220 5.237263 3.779114 1.347518 12 C 4.085564 3.020718 5.826394 2.423343 1.443769 13 C 4.035292 2.888580 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880151 2.437950 3.846398 15 C 3.718256 3.812574 5.602850 2.952740 5.054449 16 C 1.739513 4.226187 7.166575 2.939954 4.253717 17 C 1.715735 6.330051 9.535971 4.994580 5.905692 18 C 2.544208 6.351225 8.793631 4.094433 5.323415 19 C 8.192198 11.590950 12.288604 8.010116 9.161435 20 C 3.984200 7.639255 9.498603 4.775618 6.034158 21 C 4.702320 8.726747 10.852339 6.096159 7.023279 22 C 6.076496 9.955770 11.653974 6.985387 7.936015 23 C 6.767347 10.230079 11.244396 6.794671 7.990464 24 C 6.296804 9.323628 9.942857 5.638582 7.133617 25 C 4.981336 8.001717 9.000078 4.499725 6.108571 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643857 3.670732 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942725 5.176544 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954241 6.967476 6.899091 4.785027 3.122805 33 H 6.805570 3.486272 4.993077 4.257192 2.137746 34 H 4.132650 4.786502 5.737790 0.975652 3.188614 35 H 2.838790 2.285957 6.226518 3.355553 4.123818 36 H 2.450925 7.239288 10.615438 6.058719 6.829348 37 H 4.426881 8.731035 11.375553 6.594092 7.267455 38 H 6.775037 10.816693 12.700899 8.005872 8.782151 39 H 7.122247 9.768148 9.788122 5.827920 7.466709 40 H 4.922782 7.383827 7.992975 3.651904 5.615140 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867641 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476171 44 H 4.164263 2.314248 6.132166 3.359784 2.074627 45 H 3.481066 3.835663 6.773969 2.735912 2.038921 46 H 4.215634 4.653041 5.478085 2.613222 5.170098 47 H 3.470108 4.394506 6.577957 3.936961 5.960059 48 H 4.611237 3.475403 4.884451 3.350819 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406676 0.000000 9 N 9.158971 11.224363 7.634765 0.000000 10 C 1.321493 1.358091 5.699112 9.908454 0.000000 11 C 2.204736 1.319930 5.655043 11.321340 2.084722 12 C 2.427757 3.601762 3.378377 10.062881 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294136 14 C 4.601690 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932300 3.173263 10.363431 6.779839 16 C 4.681175 6.415651 1.303872 8.895480 5.954641 17 C 5.979680 8.013016 2.306443 7.761695 7.296484 18 C 5.196121 7.335220 1.378391 6.864398 6.497902 19 C 8.220319 10.347271 6.488971 1.162684 9.055947 20 C 5.585052 7.826872 2.462587 5.394847 6.797304 21 C 6.485806 8.745922 3.731874 4.832666 7.653219 22 C 7.216261 9.466067 4.877216 3.510043 8.270813 23 C 7.159045 9.356860 5.091051 2.592507 8.116419 24 C 6.348264 8.498286 4.251783 3.513082 7.307336 25 C 5.511367 7.695781 2.870742 4.835946 6.608319 26 C 4.061642 4.396077 4.436534 11.371211 4.692274 27 C 4.445005 4.492915 5.196916 11.546149 4.820960 28 C 5.540766 5.088469 6.546516 12.862529 5.686706 29 C 6.233795 5.569520 7.218166 13.948931 6.370594 30 C 5.967478 5.487222 6.696536 13.814747 6.273235 31 C 4.950141 4.922773 5.370147 12.591627 5.485171 32 H 2.100013 2.149920 6.310270 9.592534 1.081600 33 H 3.233526 2.147043 6.159792 12.272556 3.144870 34 H 3.195947 4.960906 1.948207 8.181639 4.320579 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845842 8.901756 3.349730 7.715258 8.146530 37 H 6.841698 9.064092 4.071607 5.636332 8.036607 38 H 8.041049 10.273439 5.836189 3.489287 9.063466 39 H 6.622282 8.649541 4.892467 3.495359 7.458233 40 H 5.113748 7.185624 2.522730 5.651199 6.187051 41 H 4.224862 4.530432 4.941352 10.740955 4.604357 42 H 7.184547 6.300252 8.291610 14.951850 7.201568 43 H 6.762872 6.169270 7.455341 14.724580 7.046102 44 H 3.255140 3.966813 4.099978 10.999758 4.117017 45 H 2.502611 4.183026 2.764911 9.243823 3.735767 46 H 5.630408 6.945455 2.992421 9.638418 6.652176 47 H 6.629852 7.923927 3.467616 10.533755 7.737186 48 H 6.094501 6.953720 4.181363 11.328551 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787682 4.820748 3.915364 4.675152 18 C 6.660398 4.388096 4.276857 3.672041 4.348346 19 C 10.358205 8.983884 8.944996 8.925040 9.262445 20 C 7.370175 5.371398 5.292237 4.935458 5.478747 21 C 8.355595 6.411046 6.535319 6.147792 6.770606 22 C 9.234031 7.494115 7.604131 7.346402 7.885144 23 C 9.239078 7.691983 7.643404 7.547166 7.933261 24 C 8.355105 6.849541 6.613104 6.601600 6.869265 25 C 7.379574 5.649115 5.356454 5.239248 5.559523 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623908 3.667929 28 C 4.391820 4.724888 3.809145 4.772101 4.662103 29 C 4.720394 5.084929 4.352898 5.125936 5.100764 30 C 4.405552 4.397897 3.851229 4.424036 4.641589 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623568 7.629431 33 H 1.081168 2.865434 3.577863 4.880653 5.914856 34 H 4.332842 2.645476 1.924004 2.496189 3.096272 35 H 4.931216 2.743122 2.169647 1.093842 2.155545 36 H 8.126039 5.746073 5.880037 4.951644 5.674306 37 H 8.595648 6.557741 6.822878 6.312837 7.049858 38 H 10.069715 8.353899 8.565207 8.278066 8.865379 39 H 8.606297 7.310187 6.957028 7.078427 7.210502 40 H 6.832194 5.163098 4.640628 4.613831 4.784993 41 H 3.981558 3.819016 2.722644 3.864017 3.820955 42 H 5.553789 6.132875 5.436723 6.177140 6.065360 43 H 5.064015 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057206 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314059 6.775111 27 C 4.875677 7.243430 6.564561 10.553810 7.385977 28 C 6.130567 8.535668 7.917331 11.890657 8.766154 29 C 6.579041 8.991056 8.560669 12.937362 9.560424 30 C 5.872799 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732516 7.881471 6.995811 8.833188 7.081992 33 H 5.738239 7.638295 7.222408 11.280774 8.078420 34 H 2.456341 4.208230 3.193650 7.119456 3.801505 35 H 2.118838 4.260535 4.331867 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791642 6.922744 42 H 7.643647 10.057945 9.637376 13.955936 10.631108 43 H 6.516695 8.774819 8.669027 13.644163 9.878810 44 H 3.395141 5.153346 5.022540 9.905039 6.144476 45 H 2.546478 3.916762 3.536376 8.150706 4.488628 46 H 2.767613 4.804088 4.193186 8.574667 5.087834 47 H 2.691685 4.484098 4.393338 9.424734 5.576525 48 H 3.436137 5.708157 5.405109 10.243393 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089724 9.051079 7.944780 6.731783 27 C 8.715128 9.626721 9.389011 8.169870 7.082035 28 C 10.098535 11.010785 10.749378 9.508553 8.444391 29 C 10.856257 11.868240 11.733484 10.547292 9.401778 30 C 10.335015 11.446572 11.474316 10.382477 9.148618 31 C 8.979815 10.114771 10.203111 9.163160 7.898199 32 H 7.841758 8.290635 8.035557 7.286130 6.779555 33 H 9.094809 10.055927 10.113137 9.207988 8.153794 34 H 5.126615 6.019089 5.867298 4.751584 3.563652 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274653 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269419 9.066389 8.697490 7.426876 6.440314 42 H 11.933852 12.934973 12.771599 11.564912 10.440989 43 H 11.062535 12.226332 12.337345 11.291463 10.024937 44 H 7.106627 8.266940 8.584630 7.808208 6.570905 45 H 5.425552 6.531667 6.839302 6.122514 4.929093 46 H 6.445981 7.431449 7.308693 6.148410 4.918918 47 H 6.776868 7.930190 8.081765 7.112743 5.802159 48 H 7.834089 8.936218 8.936427 7.821873 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665720 6.508006 7.280129 7.282968 33 H 3.139218 3.621661 4.036803 4.063078 3.627599 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342862 9.153811 10.523852 11.167541 10.521945 38 H 10.066851 10.649172 12.035351 12.863319 12.395616 39 H 8.171934 8.212976 9.498139 10.629538 10.606136 40 H 5.914446 6.148821 7.488504 8.494846 8.333487 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430522 46 H 3.323270 3.655701 4.738557 5.443713 5.226125 47 H 4.009958 4.730032 5.643924 5.965035 5.411113 48 H 2.667392 3.193274 3.931825 4.240543 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951187 4.913309 0.000000 35 H 2.828817 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679511 8.565689 5.249566 5.203898 37 H 9.143885 8.289856 9.273538 5.652609 6.815305 38 H 11.048036 9.038275 10.897392 7.041282 8.943655 39 H 9.463348 7.351778 9.479912 5.038550 8.087416 40 H 7.142114 6.430592 7.563401 2.781925 5.629958 41 H 3.369128 5.308144 4.159717 3.167092 4.521332 42 H 3.390762 8.069716 4.830282 6.932728 6.061383 43 H 2.135737 8.075733 4.155197 6.558952 4.571773 44 H 2.797207 5.152399 2.705773 3.635796 2.575764 45 H 4.102274 4.582243 3.800278 2.549823 3.015034 46 H 4.249166 7.395451 6.230516 2.672552 3.062344 47 H 4.431904 8.581358 6.845223 3.908531 2.517635 48 H 3.069277 7.893231 5.738731 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.715540 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819054 10.110460 7.368333 5.462797 42 H 11.093415 12.250839 13.935292 11.606028 9.513835 43 H 9.719740 11.165990 13.144025 11.567574 9.251572 44 H 6.045229 7.113530 9.073833 8.325093 6.127994 45 H 4.822873 5.519142 7.348668 6.698202 4.618231 46 H 5.815422 6.883759 8.458291 6.373318 4.036053 47 H 5.374424 6.967098 8.861971 7.529178 5.141320 48 H 6.704220 8.114519 9.926685 8.087038 5.700435 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399381 6.061012 4.768275 4.400704 47 H 4.899463 6.879772 5.990693 4.923652 4.818291 48 H 3.557229 5.138041 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820774357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000013 0.000011 -0.000013 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3619 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 -0.000001028 -0.000000697 2 9 0.000000070 -0.000000229 -0.000000179 3 9 0.000000966 0.000001260 0.000000530 4 8 0.000000232 0.000000313 0.000000157 5 7 -0.000000543 0.000000199 0.000000591 6 7 -0.000000655 0.000000161 0.000000487 7 7 -0.000000571 0.000000422 0.000000813 8 7 0.000000148 -0.000000440 -0.000000328 9 7 -0.000000291 -0.000000091 0.000000133 10 6 -0.000001043 0.000000974 0.000001297 11 6 -0.000000787 0.000000573 0.000000940 12 6 -0.000000346 0.000000020 0.000000161 13 6 0.000000089 0.000000046 -0.000000014 14 6 0.000000296 -0.000000248 -0.000000470 15 6 0.000000764 -0.000000085 -0.000000564 16 6 0.000000088 -0.000000374 -0.000000435 17 6 -0.000000256 -0.000001004 -0.000000704 18 6 -0.000000171 -0.000000559 -0.000000374 19 6 -0.000000279 -0.000000182 0.000000016 20 6 -0.000000214 -0.000000519 -0.000000256 21 6 -0.000000446 -0.000000726 -0.000000471 22 6 -0.000000603 -0.000000621 -0.000000288 23 6 -0.000000208 -0.000000307 -0.000000061 24 6 0.000000099 -0.000000032 -0.000000058 25 6 -0.000000049 -0.000000093 -0.000000190 26 6 0.000000294 0.000000337 0.000000047 27 6 0.000000534 0.000000697 0.000000292 28 6 0.000000735 0.000000882 0.000000412 29 6 0.000000672 0.000000754 0.000000241 30 6 0.000000370 0.000000393 0.000000121 31 6 0.000000179 0.000000168 0.000000082 32 1 -0.000000954 0.000000766 0.000001215 33 1 -0.000000579 0.000000431 0.000000671 34 1 0.000000148 0.000000145 0.000000077 35 1 0.000000171 -0.000000429 -0.000000484 36 1 -0.000000356 -0.000001230 -0.000000908 37 1 -0.000000594 -0.000001074 -0.000000541 38 1 -0.000000690 -0.000000859 -0.000000313 39 1 0.000000246 0.000000252 0.000000087 40 1 0.000000299 0.000000072 -0.000000134 41 1 0.000000579 0.000000829 0.000000347 42 1 0.000000794 0.000000937 0.000000312 43 1 0.000000345 0.000000253 0.000000001 44 1 -0.000000511 -0.000000221 0.000000092 45 1 -0.000000521 -0.000000250 0.000000107 46 1 0.000000895 0.000000056 -0.000000439 47 1 0.000000875 -0.000000360 -0.000000815 48 1 0.000000916 0.000000024 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000044 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 24 DE= 6.82D-12 DEPred=-1.40D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00230 0.00249 0.00305 0.00331 0.00776 Eigenvalues --- 0.00954 0.01125 0.01309 0.01486 0.01618 Eigenvalues --- 0.01792 0.01873 0.01995 0.02053 0.02068 Eigenvalues --- 0.02129 0.02137 0.02171 0.02174 0.02176 Eigenvalues --- 0.02184 0.02203 0.02206 0.02211 0.02228 Eigenvalues --- 0.02234 0.02256 0.02261 0.02268 0.02290 Eigenvalues --- 0.02348 0.02480 0.02505 0.03116 0.04128 Eigenvalues --- 0.04364 0.04617 0.04860 0.05093 0.05466 Eigenvalues --- 0.05524 0.05618 0.05954 0.06491 0.06535 Eigenvalues --- 0.06982 0.08256 0.08460 0.09545 0.12687 Eigenvalues --- 0.15045 0.15515 0.15729 0.15909 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16040 0.16144 0.16795 0.17783 Eigenvalues --- 0.19001 0.19214 0.20545 0.21973 0.22049 Eigenvalues --- 0.22350 0.22939 0.23194 0.23491 0.23674 Eigenvalues --- 0.24055 0.24495 0.24746 0.24872 0.24994 Eigenvalues --- 0.24999 0.25099 0.25457 0.25805 0.26585 Eigenvalues --- 0.26976 0.28829 0.29386 0.29873 0.30226 Eigenvalues --- 0.32011 0.33453 0.33942 0.34469 0.34505 Eigenvalues --- 0.34550 0.34674 0.34777 0.34833 0.35355 Eigenvalues --- 0.35417 0.35428 0.35449 0.35481 0.35520 Eigenvalues --- 0.35662 0.35867 0.35956 0.36192 0.36475 Eigenvalues --- 0.38107 0.39512 0.41023 0.41783 0.42300 Eigenvalues --- 0.42974 0.43252 0.45394 0.45693 0.46452 Eigenvalues --- 0.46727 0.46800 0.46954 0.47356 0.47633 Eigenvalues --- 0.47676 0.48074 0.49272 0.50814 0.52106 Eigenvalues --- 0.52874 0.53522 0.54049 0.56019 0.59080 Eigenvalues --- 0.63582 0.66040 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.31620857D-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= 2.30485574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003886 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 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2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.561249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975954 6.687830 2 9 0 -2.023072 10.801317 2.789518 3 9 0 2.366670 9.389044 -0.064361 4 8 0 1.086725 8.436988 4.451641 5 7 0 1.114479 11.198072 5.101788 6 7 0 2.091502 10.926224 5.992998 7 7 0 2.730221 12.591028 4.598070 8 7 0 -0.482873 7.381295 6.490174 9 7 0 3.758084 4.204136 11.986498 10 6 0 3.034050 11.786218 5.648965 11 6 0 1.514409 12.187873 4.279502 12 6 0 -0.113710 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347736 8.334941 4.370523 15 6 0 -1.352045 7.106945 3.450613 16 6 0 -1.466694 7.890385 5.802420 17 6 0 -2.180353 7.281620 8.048476 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978135 4.688876 11.273378 20 6 0 0.127336 6.443667 8.683991 21 6 0 -0.105095 6.381576 10.065752 22 6 0 0.823490 5.805728 10.917167 23 6 0 2.016633 5.283171 10.397750 24 6 0 2.264246 5.348913 9.020073 25 6 0 1.326480 5.924133 8.176604 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174308 9.306641 1.956442 28 6 0 1.280401 9.737403 0.642397 29 6 0 0.304990 10.513590 0.034950 30 6 0 -0.814916 10.866137 0.781479 31 6 0 -0.918333 10.434433 2.093905 32 1 0 3.973753 11.838071 6.182002 33 1 0 0.894737 12.578357 3.484233 34 1 0 0.938635 8.021950 5.322106 35 1 0 -2.212218 8.961764 4.133343 36 1 0 -2.730406 7.073610 8.954848 37 1 0 -1.012253 6.804112 10.485756 38 1 0 0.637283 5.764814 11.985026 39 1 0 3.188337 4.946655 8.618769 40 1 0 1.513953 5.969561 7.109695 41 1 0 1.956500 8.704822 2.401812 42 1 0 0.423438 10.832039 -0.994594 43 1 0 -1.610089 11.470841 0.359343 44 1 0 -0.937203 11.094423 4.812068 45 1 0 -0.271812 10.114799 6.132281 46 1 0 -0.462543 6.499245 3.630763 47 1 0 -2.238543 6.494193 3.634459 48 1 0 -1.357622 7.412367 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647766 4.245414 4.789462 0.000000 5 N 5.432467 3.917682 5.615128 2.836731 0.000000 6 N 5.892398 5.216090 6.255417 3.095424 1.350085 7 N 7.619869 5.391448 5.667727 4.469738 2.191958 8 N 2.556675 5.269119 7.423806 2.780961 4.364280 9 N 9.351799 12.709406 13.192517 9.045842 10.163809 10 C 7.179466 5.892448 6.231688 4.054997 2.080882 11 C 6.601109 4.081220 5.237264 3.779111 1.347518 12 C 4.085593 3.020716 5.826395 2.423344 1.443769 13 C 4.035304 2.888578 4.880698 1.401383 2.498485 14 C 2.846616 3.006437 5.880149 2.437949 3.846397 15 C 3.718239 3.812573 5.602845 2.952740 5.054447 16 C 1.739513 4.226188 7.166574 2.939954 4.253720 17 C 1.715735 6.330059 9.535973 4.994586 5.905716 18 C 2.544209 6.351225 8.793634 4.094436 5.323420 19 C 8.192200 11.590940 12.288605 8.010111 9.161407 20 C 3.984201 7.639252 9.498607 4.775619 6.034152 21 C 4.702319 8.726759 10.852359 6.096179 7.023314 22 C 6.076495 9.955778 11.653992 6.985403 7.936037 23 C 6.767349 10.230070 11.244398 6.794667 7.990441 24 C 6.296806 9.323605 9.942841 5.638557 7.133553 25 C 4.981338 8.001695 9.000062 4.499697 6.108508 26 C 5.261464 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029756 4.695450 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917097 2.344368 3.608288 4.794486 4.743186 31 C 5.596701 1.356071 4.067210 3.683607 3.709829 32 H 7.954270 6.967475 6.899094 4.785022 3.122804 33 H 6.805601 3.486274 4.993077 4.257191 2.137746 34 H 4.132657 4.786501 5.737793 0.975652 3.188606 35 H 2.838793 2.285957 6.226517 3.355552 4.123818 36 H 2.450924 7.239297 10.615440 6.058726 6.829378 37 H 4.426879 8.731064 11.375587 6.594129 7.267529 38 H 6.775035 10.816710 12.700927 8.005897 8.782196 39 H 7.122250 9.768112 9.788091 5.827878 7.466610 40 H 4.922786 7.383790 7.992940 3.651845 5.615034 41 H 6.564187 4.514709 2.591989 2.242776 3.770300 42 H 8.867643 4.506202 2.593014 5.986460 6.146332 43 H 7.354622 2.554323 4.508660 5.764024 5.476171 44 H 4.164297 2.314245 6.132165 3.359784 2.074627 45 H 3.481100 3.835659 6.773971 2.735913 2.038921 46 H 4.215617 4.653039 5.478078 2.613221 5.170095 47 H 3.470079 4.394505 6.577951 3.936960 5.960058 48 H 4.611221 3.475401 4.884445 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406664 0.000000 9 N 9.158931 11.224318 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908406 0.000000 11 C 2.204736 1.319930 5.655033 11.321304 2.084722 12 C 2.427756 3.601762 3.378369 10.062860 3.467303 13 C 3.305711 4.411513 2.978561 10.030035 4.294135 14 C 4.601688 5.898795 2.479990 10.056641 5.722393 15 C 5.736604 6.932295 3.173272 10.363448 6.779836 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979705 8.013042 2.306442 7.761698 7.296510 18 C 5.196124 7.335224 1.378391 6.864399 6.497906 19 C 8.220283 10.347232 6.488971 1.162684 9.055905 20 C 5.585043 7.826864 2.462587 5.394848 6.797295 21 C 6.485846 8.745962 3.731878 4.832666 7.653261 22 C 7.216286 9.466092 4.877219 3.510044 8.270840 23 C 7.159015 9.356830 5.091051 2.592507 8.116386 24 C 6.348183 8.498203 4.251779 3.513082 7.307247 25 C 5.511290 7.695705 2.870736 4.835946 6.608237 26 C 4.061641 4.396075 4.436533 11.371205 4.692274 27 C 4.445006 4.492912 5.196916 11.546146 4.820961 28 C 5.540768 5.088467 6.546517 12.862527 5.686708 29 C 6.233796 5.569520 7.218166 13.948927 6.370597 30 C 5.967478 5.487222 6.696535 13.814740 6.273237 31 C 4.950140 4.922772 5.370145 12.591619 5.485172 32 H 2.100013 2.149920 6.310256 9.592479 1.081600 33 H 3.233526 2.147043 6.159784 12.272524 3.144870 34 H 3.195936 4.960895 1.948206 8.181633 4.320569 35 H 5.083250 6.149409 3.323127 10.952241 6.148007 36 H 6.845874 8.901789 3.349730 7.715263 8.146563 37 H 6.841782 9.064179 4.071616 5.636331 8.036697 38 H 8.041101 10.273494 5.836193 3.489287 9.063524 39 H 6.622158 8.649412 4.892461 3.495360 7.458094 40 H 5.113618 7.185499 2.522720 5.651199 6.186916 41 H 4.224863 4.530429 4.941353 10.740954 4.604358 42 H 7.184549 6.300253 8.291610 14.951847 7.201572 43 H 6.762872 6.169271 7.455339 14.724572 7.046104 44 H 3.255140 3.966814 4.099972 10.999737 4.117017 45 H 2.502611 4.183026 2.764901 9.243801 3.735768 46 H 5.630404 6.945447 2.992433 9.638440 6.652172 47 H 6.629849 7.923923 3.467627 10.533777 7.737183 48 H 6.094499 6.953715 4.181371 11.328568 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206091 4.787705 4.820757 3.915364 4.675141 18 C 6.660403 4.388102 4.276861 3.672043 4.348348 19 C 10.358174 8.983866 8.944989 8.925042 9.262460 20 C 7.370169 5.371395 5.292236 4.935460 5.478754 21 C 8.355631 6.411075 6.535337 6.147799 6.770606 22 C 9.234054 7.494133 7.604144 7.346407 7.885147 23 C 9.239053 7.691969 7.643399 7.547168 7.933275 24 C 8.355037 6.849496 6.613079 6.601597 6.869287 25 C 7.379510 5.649069 5.356428 5.239245 5.559544 26 C 3.316250 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667924 28 C 4.391821 4.724888 3.809145 4.772099 4.662098 29 C 4.720396 5.084928 4.352898 5.125935 5.100760 30 C 4.405554 4.397896 3.851229 4.424035 4.641585 31 C 3.710744 3.113914 2.564684 3.126538 3.619522 32 H 3.128936 4.453168 5.221415 6.623565 7.629427 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332835 2.645472 1.924003 2.496190 3.096277 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126070 5.746099 5.880047 4.951643 5.674292 37 H 8.595725 6.557800 6.822914 6.312849 7.049851 38 H 10.069763 8.353934 8.565230 8.278074 8.865378 39 H 8.606191 7.310118 6.956989 7.078421 7.210531 40 H 6.832087 5.163019 4.640579 4.613822 4.785025 41 H 3.981558 3.819017 2.722644 3.864015 3.820951 42 H 5.553791 6.132875 5.436723 6.177138 6.065355 43 H 5.064017 5.079076 4.700319 5.098260 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880572 4.242859 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802349 24 C 5.543670 4.943056 3.763990 2.454114 2.424421 25 C 4.159894 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248567 5.763375 10.314054 6.775111 27 C 4.875677 7.243434 6.564564 10.553808 7.385979 28 C 6.130566 8.535672 7.917334 11.890656 8.766156 29 C 6.579041 8.991060 8.560671 12.937359 9.560425 30 C 5.872799 8.217203 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732516 7.881496 6.995814 8.833140 7.081981 33 H 5.738243 7.638319 7.222413 11.280747 8.078416 34 H 2.456342 4.208237 3.193654 7.119451 3.801506 35 H 2.118839 4.260536 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744595 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186007 5.882187 4.633842 2.675366 3.408082 40 H 3.779258 4.031216 2.684855 4.595676 2.150788 41 H 4.893435 7.143100 6.287795 9.791642 6.922748 42 H 7.643647 10.057948 9.637378 13.955934 10.631110 43 H 6.516695 8.774824 8.669029 13.644157 9.878809 44 H 3.395146 5.153370 5.022546 9.905021 6.144474 45 H 2.546482 3.916789 3.536383 8.150686 4.488625 46 H 2.767613 4.804078 4.193189 8.574687 5.087844 47 H 2.691683 4.484079 4.393338 9.424754 5.576532 48 H 3.436137 5.708148 5.405111 10.243408 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045135 9.089738 9.051076 7.944758 6.731762 27 C 8.715147 9.626737 9.389010 8.169850 7.082015 28 C 10.098554 11.010801 10.749378 9.508536 8.444373 29 C 10.856274 11.868254 11.733483 10.547274 9.401760 30 C 10.335031 11.446584 11.474312 10.382457 9.148599 31 C 8.979830 10.114782 10.203106 9.163139 7.898178 32 H 7.841802 8.290664 8.035519 7.286030 6.779465 33 H 9.094842 10.055948 10.113115 9.207928 8.153738 34 H 5.126634 6.019103 5.867295 4.751560 3.563624 35 H 6.803735 8.074426 8.405833 7.547950 6.172321 36 H 2.933475 4.253046 5.274658 5.284447 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269440 9.066407 8.697490 7.426857 6.440294 42 H 11.933869 12.934988 12.771598 11.564895 10.440973 43 H 11.062549 12.226343 12.337341 11.291444 10.024918 44 H 7.106654 8.266957 8.584616 7.808166 6.570865 45 H 5.425582 6.531686 6.839286 6.122466 4.929044 46 H 6.445983 7.431455 7.308711 6.148438 4.918946 47 H 6.776858 7.930187 8.081782 7.112778 5.802193 48 H 7.834090 8.936223 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508008 7.280131 7.282970 33 H 3.139218 3.621661 4.036804 4.063079 3.627601 34 H 3.197135 3.610217 4.995925 5.879098 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302256 8.319309 9.606207 10.030537 9.211749 37 H 8.342897 9.153846 10.523886 11.167573 10.521976 38 H 10.066874 10.649198 12.035377 12.863343 12.395637 39 H 8.171897 8.212941 9.498106 10.629506 10.606103 40 H 5.914404 6.148779 7.488467 8.494811 8.333451 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084160 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323266 3.655695 4.738550 5.443707 5.226121 47 H 4.009955 4.730028 5.643919 5.965030 5.411110 48 H 2.667389 3.193270 3.931820 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951176 4.913303 0.000000 35 H 2.828816 7.122948 4.811887 3.496324 0.000000 36 H 7.851833 8.679545 8.565718 5.249574 5.203898 37 H 9.143917 8.289951 9.273610 5.652643 6.815316 38 H 11.048056 9.038338 10.897436 7.041305 8.943660 39 H 9.463313 7.351621 9.479817 5.038511 8.087407 40 H 7.142076 6.430447 7.563306 2.781864 5.629947 41 H 3.369128 5.308144 4.159717 3.167094 4.521331 42 H 3.390762 8.069719 4.830284 6.932729 6.061382 43 H 2.135737 8.075735 4.155199 6.558952 4.571772 44 H 2.797204 5.152399 2.705773 3.635793 2.575765 45 H 4.102272 4.582244 3.800278 2.549819 3.015032 46 H 4.249163 7.395445 6.230512 2.672559 3.062344 47 H 4.431902 8.581354 6.845222 3.908536 2.517635 48 H 3.069273 7.893227 5.738729 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316971 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298286 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475319 0.000000 41 H 8.220111 8.819090 10.110488 7.368297 5.462753 42 H 11.093418 12.250871 13.935316 11.605997 9.513802 43 H 9.719746 11.166020 13.144044 11.567541 9.251539 44 H 6.045258 7.113588 9.073867 8.325029 6.127925 45 H 4.822904 5.519207 7.348703 6.698132 4.618149 46 H 5.815409 6.883753 8.458292 6.373356 4.036096 47 H 5.374401 6.967073 8.861959 7.529226 5.141375 48 H 6.704208 8.114515 9.926687 8.087065 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518984 0.000000 45 H 4.568348 7.196538 6.079197 1.773519 0.000000 46 H 3.496665 6.399375 6.061008 4.768274 4.400704 47 H 4.899459 6.879767 5.990690 4.923653 4.818292 48 H 3.557225 5.138036 4.550289 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822966996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000016 -0.000015 0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1288 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2616. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2555 549. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000000924 -0.000000848 2 9 -0.000000056 -0.000000163 -0.000000188 3 9 0.000000932 0.000001285 0.000000552 4 8 0.000000243 0.000000369 0.000000090 5 7 -0.000000567 0.000000351 0.000000407 6 7 -0.000000713 0.000000551 0.000000960 7 7 -0.000001134 0.000001067 0.000001324 8 7 0.000000031 -0.000000236 -0.000000219 9 7 -0.000000333 -0.000000088 0.000000094 10 6 -0.000000611 0.000000185 0.000000776 11 6 -0.000000473 0.000000303 0.000000561 12 6 -0.000000529 -0.000000185 0.000000215 13 6 0.000000181 0.000000233 0.000000025 14 6 0.000000254 -0.000000303 -0.000000268 15 6 0.000000793 -0.000000183 -0.000000533 16 6 -0.000000082 -0.000000582 -0.000000574 17 6 -0.000000175 -0.000000931 -0.000000717 18 6 -0.000000124 -0.000000723 -0.000000543 19 6 -0.000000266 -0.000000180 0.000000038 20 6 -0.000000104 -0.000000486 -0.000000412 21 6 -0.000000433 -0.000000772 -0.000000359 22 6 -0.000000347 -0.000000665 -0.000000257 23 6 -0.000000343 -0.000000225 -0.000000179 24 6 -0.000000065 -0.000000029 -0.000000082 25 6 0.000000175 -0.000000205 -0.000000078 26 6 0.000000313 0.000000285 0.000000163 27 6 0.000000552 0.000000707 0.000000267 28 6 0.000000673 0.000000920 0.000000369 29 6 0.000000624 0.000000764 0.000000298 30 6 0.000000471 0.000000363 0.000000028 31 6 0.000000300 0.000000155 -0.000000024 32 1 -0.000000945 0.000000816 0.000001244 33 1 -0.000000546 0.000000368 0.000000719 34 1 0.000000133 0.000000177 0.000000057 35 1 0.000000162 -0.000000442 -0.000000453 36 1 -0.000000382 -0.000001243 -0.000000796 37 1 -0.000000675 -0.000000983 -0.000000500 38 1 -0.000000692 -0.000000829 -0.000000332 39 1 0.000000171 0.000000241 0.000000114 40 1 0.000000252 0.000000029 -0.000000087 41 1 0.000000615 0.000000820 0.000000386 42 1 0.000000783 0.000000919 0.000000381 43 1 0.000000354 0.000000238 0.000000008 44 1 -0.000000444 -0.000000227 0.000000107 45 1 -0.000000523 -0.000000230 0.000000084 46 1 0.000000842 0.000000068 -0.000000471 47 1 0.000000856 -0.000000391 -0.000000832 48 1 0.000000906 0.000000011 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001324 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000057 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 25 DE= 2.73D-11 DEPred=-1.56D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00287 0.00307 0.00343 0.00772 Eigenvalues --- 0.00953 0.01122 0.01287 0.01473 0.01617 Eigenvalues --- 0.01793 0.01873 0.01997 0.02052 0.02068 Eigenvalues --- 0.02129 0.02138 0.02171 0.02174 0.02176 Eigenvalues --- 0.02184 0.02203 0.02205 0.02210 0.02228 Eigenvalues --- 0.02234 0.02255 0.02262 0.02265 0.02292 Eigenvalues --- 0.02346 0.02476 0.02504 0.03116 0.04137 Eigenvalues --- 0.04336 0.04617 0.04869 0.05093 0.05452 Eigenvalues --- 0.05521 0.05618 0.05955 0.06491 0.06528 Eigenvalues --- 0.06984 0.08242 0.08447 0.09512 0.12685 Eigenvalues --- 0.15022 0.15426 0.15700 0.15905 0.15993 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16036 0.16145 0.16800 0.17745 Eigenvalues --- 0.19007 0.19134 0.20545 0.21848 0.22046 Eigenvalues --- 0.22352 0.22940 0.23186 0.23460 0.23661 Eigenvalues --- 0.24047 0.24460 0.24738 0.24866 0.24992 Eigenvalues --- 0.24998 0.25097 0.25484 0.25791 0.26465 Eigenvalues --- 0.26959 0.28818 0.29378 0.29873 0.30196 Eigenvalues --- 0.31955 0.33458 0.33952 0.34462 0.34500 Eigenvalues --- 0.34550 0.34675 0.34772 0.34819 0.35355 Eigenvalues --- 0.35416 0.35423 0.35449 0.35476 0.35522 Eigenvalues --- 0.35662 0.35865 0.35958 0.36189 0.36483 Eigenvalues --- 0.37998 0.39467 0.41034 0.41802 0.42300 Eigenvalues --- 0.42969 0.43155 0.45391 0.45569 0.46422 Eigenvalues --- 0.46722 0.46803 0.46930 0.47295 0.47629 Eigenvalues --- 0.47658 0.48074 0.49220 0.50803 0.52076 Eigenvalues --- 0.52739 0.53491 0.54054 0.55970 0.59032 Eigenvalues --- 0.63516 0.66008 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.46412894D-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= 2.42340103D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004274 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.491988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975980 6.687838 2 9 0 -2.023078 10.801300 2.789506 3 9 0 2.366692 9.389064 -0.064349 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114458 11.198086 5.101789 6 7 0 2.091480 10.926253 5.993004 7 7 0 2.730184 12.591063 4.598079 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758068 4.204088 11.986487 10 6 0 3.034020 11.786256 5.648973 11 6 0 1.514380 12.187891 4.279504 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370519 15 6 0 -1.352023 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180338 7.281648 8.048485 18 6 0 -0.859624 7.036332 7.770413 19 6 0 2.978124 4.688838 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105058 6.381636 10.065758 22 6 0 0.823522 5.805777 10.917172 23 6 0 2.016627 5.283146 10.397743 24 6 0 2.264209 5.348825 9.020058 25 6 0 1.326450 5.924058 8.176591 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956448 28 6 0 1.280415 9.737413 0.642404 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814913 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093899 32 1 0 3.973719 11.838122 6.182015 33 1 0 0.894706 12.578366 3.484231 34 1 0 0.938639 8.021955 5.322109 35 1 0 -2.212215 8.961746 4.133334 36 1 0 -2.730387 7.073651 8.954863 37 1 0 -1.012186 6.804232 10.485768 38 1 0 0.637340 5.764913 11.985036 39 1 0 3.188272 4.946509 8.618747 40 1 0 1.513897 5.969437 7.109676 41 1 0 1.956515 8.704841 2.401823 42 1 0 0.423450 10.832039 -0.994593 43 1 0 -1.610089 11.470824 0.359333 44 1 0 -0.937222 11.094415 4.812064 45 1 0 -0.271824 10.114800 6.132280 46 1 0 -0.462518 6.499239 3.630771 47 1 0 -2.238518 6.494174 3.634457 48 1 0 -1.357596 7.412350 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432435 3.917682 5.615125 2.836732 0.000000 6 N 5.892368 5.216091 6.255414 3.095428 1.350085 7 N 7.619836 5.391446 5.667729 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709419 13.192519 9.045850 10.163846 10 C 7.179435 5.892448 6.231685 4.055001 2.080883 11 C 6.601076 4.081218 5.237263 3.779114 1.347518 12 C 4.085562 3.020718 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718258 3.812575 5.602850 2.952740 5.054449 16 C 1.739512 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905691 18 C 2.544208 6.351224 8.793632 4.094433 5.323416 19 C 8.192198 11.590951 12.288606 8.010117 9.161439 20 C 3.984200 7.639255 9.498604 4.775619 6.034160 21 C 4.702320 8.726745 10.852338 6.096157 7.023276 22 C 6.076496 9.955769 11.653974 6.985386 7.936014 23 C 6.767347 10.230079 11.244398 6.794672 7.990467 24 C 6.296803 9.323630 9.942860 5.638586 7.133625 25 C 4.981335 8.001720 9.000081 4.499728 6.108578 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643857 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833946 3.618052 2.350530 4.942725 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954240 6.967475 6.899093 4.785028 3.122805 33 H 6.805568 3.486270 4.993076 4.257191 2.137746 34 H 4.132650 4.786502 5.737790 0.975652 3.188615 35 H 2.838790 2.285957 6.226518 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829347 37 H 4.426881 8.731031 11.375550 6.594089 7.267448 38 H 6.775037 10.816691 12.700898 8.005870 8.782147 39 H 7.122246 9.768152 9.788127 5.827926 7.466720 40 H 4.922781 7.383831 7.992980 3.651911 5.615152 41 H 6.564184 4.514709 2.591990 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164260 2.314248 6.132167 3.359783 2.074627 45 H 3.481065 3.835663 6.773969 2.735911 2.038921 46 H 4.215635 4.653042 5.478085 2.613222 5.170098 47 H 3.470110 4.394506 6.577956 3.936961 5.960059 48 H 4.611239 3.475405 4.884450 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409224 6.406678 0.000000 9 N 9.158977 11.224370 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908461 0.000000 11 C 2.204736 1.319930 5.655044 11.321345 2.084722 12 C 2.427756 3.601762 3.378377 10.062883 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736608 6.932300 3.173262 10.363429 6.779840 16 C 4.681176 6.415651 1.303872 8.895480 5.954642 17 C 5.979680 8.013016 2.306442 7.761695 7.296484 18 C 5.196122 7.335221 1.378391 6.864398 6.497904 19 C 8.220325 10.347277 6.488971 1.162684 9.055954 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485804 8.745920 3.731873 4.832666 7.653217 22 C 7.216260 9.466066 4.877215 3.510044 8.270813 23 C 7.159049 9.356866 5.091051 2.592507 8.116425 24 C 6.348274 8.498296 4.251783 3.513082 7.307348 25 C 5.511377 7.695790 2.870742 4.835946 6.608330 26 C 4.061641 4.396076 4.436534 11.371213 4.692274 27 C 4.445005 4.492915 5.196916 11.546151 4.820961 28 C 5.540766 5.088469 6.546516 12.862531 5.686706 29 C 6.233795 5.569519 7.218166 13.948932 6.370594 30 C 5.967477 5.487220 6.696536 13.814748 6.273235 31 C 4.950140 4.922772 5.370147 12.591629 5.485171 32 H 2.100013 2.149920 6.310273 9.592543 1.081600 33 H 3.233526 2.147043 6.159792 12.272560 3.144870 34 H 3.195948 4.960907 1.948207 8.181640 4.320581 35 H 5.083252 6.149409 3.323127 10.952243 6.148008 36 H 6.845842 8.901755 3.349730 7.715257 8.146529 37 H 6.841690 9.064085 4.071606 5.636332 8.036600 38 H 8.041045 10.273435 5.836188 3.489287 9.063462 39 H 6.622296 8.649556 4.892468 3.495359 7.458250 40 H 5.113763 7.185639 2.522731 5.651199 6.187068 41 H 4.224863 4.530433 4.941353 10.740957 4.604359 42 H 7.184547 6.300251 8.291610 14.951852 7.201568 43 H 6.762871 6.169268 7.455341 14.724581 7.046101 44 H 3.255140 3.966813 4.099978 10.999760 4.117016 45 H 2.502610 4.183025 2.764912 9.243824 3.735767 46 H 5.630408 6.945455 2.992419 9.638416 6.652177 47 H 6.629853 7.923927 3.467616 10.533753 7.737187 48 H 6.094501 6.953720 4.181362 11.328550 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787681 4.820747 3.915364 4.675152 18 C 6.660399 4.388096 4.276857 3.672041 4.348345 19 C 10.358210 8.983886 8.944997 8.925040 9.262443 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355593 6.411043 6.535317 6.147791 6.770606 22 C 9.234030 7.494113 7.604130 7.346401 7.885143 23 C 9.239081 7.691985 7.643405 7.547166 7.933260 24 C 8.355114 6.849546 6.613107 6.601601 6.869263 25 C 7.379582 5.649120 5.356457 5.239249 5.559521 26 C 3.316250 2.517183 1.524913 2.537657 2.999824 27 C 3.716688 3.582794 2.533334 3.623908 3.667929 28 C 4.391819 4.724888 3.809145 4.772100 4.662103 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865433 3.577862 4.880652 5.914855 34 H 4.332843 2.645476 1.924004 2.496188 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126038 5.746072 5.880037 4.951644 5.674306 37 H 8.595641 6.557735 6.822874 6.312836 7.049859 38 H 10.069712 8.353896 8.565205 8.278065 8.865379 39 H 8.606310 7.310194 6.957033 7.078428 7.210499 40 H 6.832207 5.163106 4.640634 4.613832 4.784990 41 H 3.981558 3.819016 2.722644 3.864017 3.820955 42 H 5.553788 6.132876 5.436723 6.177140 6.065360 43 H 5.064013 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741935 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875677 7.243430 6.564561 10.553811 7.385977 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616139 11.508988 7.774888 32 H 6.732518 7.881471 6.995814 8.833197 7.081996 33 H 5.738238 7.638294 7.222408 11.280778 8.078422 34 H 2.456341 4.208230 3.193650 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791644 6.922745 42 H 7.643647 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153344 5.022539 9.905040 6.144476 45 H 2.546478 3.916761 3.536376 8.150707 4.488629 46 H 2.767613 4.804088 4.193185 8.574665 5.087832 47 H 2.691685 4.484099 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051080 7.944783 6.731786 27 C 8.715127 9.626720 9.389012 8.169873 7.082038 28 C 10.098534 11.010784 10.749380 9.508556 8.444394 29 C 10.856256 11.868239 11.733485 10.547295 9.401780 30 C 10.335013 11.446571 11.474317 10.382480 9.148621 31 C 8.979813 10.114770 10.203111 9.163163 7.898202 32 H 7.841756 8.290635 8.035564 7.286143 6.779567 33 H 9.094806 10.055925 10.113140 9.207995 8.153801 34 H 5.126613 6.019089 5.867299 4.751588 3.563656 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269417 9.066389 8.697491 7.426880 6.440317 42 H 11.933851 12.934972 12.771600 11.564915 10.440992 43 H 11.062533 12.226331 12.337346 11.291466 10.024939 44 H 7.106623 8.266937 8.584631 7.808212 6.570909 45 H 5.425549 6.531665 6.839303 6.122519 4.929098 46 H 6.445981 7.431448 7.308691 6.148406 4.918915 47 H 6.776869 7.930190 8.081763 7.112740 5.802156 48 H 7.834089 8.936217 8.936426 7.821871 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508007 7.280129 7.282968 33 H 3.139217 3.621660 4.036802 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342859 9.153808 10.523849 11.167537 10.521941 38 H 10.066849 10.649171 12.035349 12.863317 12.395614 39 H 8.171939 8.212982 9.498144 10.629543 10.606141 40 H 5.914452 6.148826 7.488509 8.494851 8.333491 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738557 5.443714 5.226126 47 H 4.009957 4.730032 5.643923 5.965034 5.411113 48 H 2.667391 3.193274 3.931824 4.240543 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951190 4.913309 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851825 8.679511 8.565688 5.249566 5.203898 37 H 9.143881 8.289849 9.273531 5.652606 6.815303 38 H 11.048034 9.038272 10.897388 7.041280 8.943654 39 H 9.463353 7.351797 9.479923 5.038555 8.087417 40 H 7.142119 6.430610 7.563411 2.781932 5.629959 41 H 3.369128 5.308146 4.159717 3.167092 4.521332 42 H 3.390762 8.069716 4.830281 6.932728 6.061383 43 H 2.135737 8.075732 4.155194 6.558952 4.571773 44 H 2.797207 5.152398 2.705774 3.635796 2.575764 45 H 4.102274 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395452 6.230515 2.672551 3.062344 47 H 4.431904 8.581359 6.845221 3.908531 2.517634 48 H 3.069278 7.893231 5.738730 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819051 10.110459 7.368339 5.462803 42 H 11.093415 12.250836 13.935290 11.606033 9.513840 43 H 9.719739 11.165986 13.144023 11.567578 9.251577 44 H 6.045227 7.113523 9.073829 8.325099 6.128002 45 H 4.822872 5.519135 7.348664 6.698209 4.618239 46 H 5.815422 6.883759 8.458290 6.373314 4.036048 47 H 5.374426 6.967100 8.861973 7.529174 5.141314 48 H 6.704221 8.114519 9.926685 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969719 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400703 47 H 4.899463 6.879771 5.990693 4.923652 4.818292 48 H 3.557227 5.138041 4.550294 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819900273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000017 0.000016 -0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2971. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2220 1099. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2975 2765. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000001015 -0.000000694 2 9 0.000000061 -0.000000224 -0.000000173 3 9 0.000000973 0.000001255 0.000000532 4 8 0.000000257 0.000000283 0.000000172 5 7 -0.000000571 0.000000130 0.000000607 6 7 -0.000000716 0.000000291 0.000000548 7 7 -0.000000523 0.000000469 0.000000947 8 7 0.000000077 -0.000000418 -0.000000461 9 7 -0.000000338 -0.000000056 0.000000093 10 6 -0.000000962 0.000000905 0.000001147 11 6 -0.000000793 0.000000527 0.000000953 12 6 -0.000000292 -0.000000000 0.000000133 13 6 0.000000015 0.000000021 -0.000000011 14 6 0.000000273 -0.000000242 -0.000000458 15 6 0.000000757 -0.000000074 -0.000000544 16 6 0.000000238 -0.000000427 -0.000000370 17 6 -0.000000347 -0.000001007 -0.000000702 18 6 -0.000000100 -0.000000504 -0.000000425 19 6 -0.000000224 -0.000000217 0.000000056 20 6 -0.000000212 -0.000000525 -0.000000247 21 6 -0.000000458 -0.000000738 -0.000000428 22 6 -0.000000586 -0.000000640 -0.000000293 23 6 -0.000000211 -0.000000310 -0.000000050 24 6 0.000000118 -0.000000036 -0.000000021 25 6 -0.000000031 -0.000000084 -0.000000236 26 6 0.000000273 0.000000336 0.000000075 27 6 0.000000555 0.000000682 0.000000291 28 6 0.000000723 0.000000900 0.000000394 29 6 0.000000670 0.000000756 0.000000248 30 6 0.000000372 0.000000385 0.000000127 31 6 0.000000173 0.000000188 0.000000041 32 1 -0.000000972 0.000000763 0.000001208 33 1 -0.000000609 0.000000459 0.000000639 34 1 0.000000170 0.000000142 0.000000075 35 1 0.000000173 -0.000000426 -0.000000486 36 1 -0.000000382 -0.000001237 -0.000000872 37 1 -0.000000607 -0.000001075 -0.000000540 38 1 -0.000000695 -0.000000859 -0.000000315 39 1 0.000000244 0.000000259 0.000000082 40 1 0.000000297 0.000000080 -0.000000137 41 1 0.000000588 0.000000823 0.000000350 42 1 0.000000793 0.000000935 0.000000319 43 1 0.000000353 0.000000247 0.000000007 44 1 -0.000000530 -0.000000197 0.000000080 45 1 -0.000000525 -0.000000253 0.000000109 46 1 0.000000894 0.000000058 -0.000000440 47 1 0.000000888 -0.000000355 -0.000000819 48 1 0.000000914 0.000000025 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000047 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 26 DE= 2.96D-11 DEPred=-2.49D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00212 0.00249 0.00306 0.00330 0.00777 Eigenvalues --- 0.00954 0.01124 0.01314 0.01482 0.01618 Eigenvalues --- 0.01793 0.01874 0.01995 0.02053 0.02068 Eigenvalues --- 0.02129 0.02137 0.02170 0.02174 0.02177 Eigenvalues --- 0.02184 0.02203 0.02206 0.02212 0.02228 Eigenvalues --- 0.02234 0.02256 0.02261 0.02267 0.02293 Eigenvalues --- 0.02351 0.02481 0.02507 0.03117 0.04158 Eigenvalues --- 0.04369 0.04616 0.04861 0.05093 0.05452 Eigenvalues --- 0.05521 0.05617 0.05955 0.06492 0.06547 Eigenvalues --- 0.06990 0.08257 0.08470 0.09547 0.12695 Eigenvalues --- 0.14974 0.15534 0.15729 0.15909 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16038 0.16151 0.16792 0.17804 Eigenvalues --- 0.19001 0.19228 0.20559 0.21981 0.22052 Eigenvalues --- 0.22353 0.22939 0.23206 0.23491 0.23674 Eigenvalues --- 0.24060 0.24513 0.24759 0.24880 0.24993 Eigenvalues --- 0.24998 0.25102 0.25518 0.25808 0.26593 Eigenvalues --- 0.27004 0.28838 0.29381 0.29881 0.30202 Eigenvalues --- 0.32050 0.33454 0.33954 0.34463 0.34493 Eigenvalues --- 0.34553 0.34678 0.34779 0.34834 0.35353 Eigenvalues --- 0.35416 0.35425 0.35450 0.35481 0.35526 Eigenvalues --- 0.35662 0.35871 0.35959 0.36186 0.36497 Eigenvalues --- 0.38130 0.39579 0.41083 0.41813 0.42306 Eigenvalues --- 0.42976 0.43270 0.45396 0.45723 0.46396 Eigenvalues --- 0.46679 0.46801 0.46897 0.47301 0.47635 Eigenvalues --- 0.47680 0.48080 0.49241 0.50905 0.52123 Eigenvalues --- 0.52865 0.53478 0.54049 0.56023 0.59096 Eigenvalues --- 0.63573 0.66077 1.26556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.17649716D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52306 0.47694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002059 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 3.28720 0.00000 0.00000 -0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 0.00000 -0.00000 2.06590 R28 2.06497 0.00000 -0.00000 0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R31 2.77730 0.00000 -0.00000 0.00000 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-0.00026 D98 -3.13439 -0.00000 0.00000 -0.00000 0.00000 -3.13439 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 -0.00000 0.00000 -0.00000 -3.12636 D102 0.01108 0.00000 -0.00000 0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 0.00000 3.12593 D107 -3.13836 0.00000 -0.00000 0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D110 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 -0.00000 0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 -0.00000 0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D117 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.710000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975967 6.687834 2 9 0 -2.023075 10.801308 2.789511 3 9 0 2.366682 9.389054 -0.064354 4 8 0 1.086728 8.436994 4.451644 5 7 0 1.114468 11.198079 5.101789 6 7 0 2.091490 10.926238 5.993002 7 7 0 2.730202 12.591045 4.598076 8 7 0 -0.482871 7.381289 6.490171 9 7 0 3.758077 4.204113 11.986492 10 6 0 3.034035 11.786236 5.648971 11 6 0 1.514395 12.187882 4.279504 12 6 0 -0.113717 10.439113 5.102063 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347733 8.334936 4.370521 15 6 0 -1.352034 7.106938 3.450613 16 6 0 -1.466692 7.890382 5.802418 17 6 0 -2.180345 7.281634 8.048480 18 6 0 -0.859628 7.036329 7.770413 19 6 0 2.978130 4.688858 11.273374 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105076 6.381608 10.065755 22 6 0 0.823508 5.805755 10.917169 23 6 0 2.016630 5.283159 10.397746 24 6 0 2.264227 5.348868 9.020065 25 6 0 1.326465 5.924094 8.176597 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174314 9.306647 1.956445 28 6 0 1.280408 9.737409 0.642401 29 6 0 0.304996 10.513590 0.034951 30 6 0 -0.814914 10.866132 0.781476 31 6 0 -0.918333 10.434428 2.093902 32 1 0 3.973735 11.838095 6.182010 33 1 0 0.894722 12.578361 3.484233 34 1 0 0.938637 8.021952 5.322107 35 1 0 -2.212217 8.961755 4.133338 36 1 0 -2.730396 7.073631 8.954856 37 1 0 -1.012218 6.804175 10.485762 38 1 0 0.637313 5.764867 11.985031 39 1 0 3.188303 4.946579 8.618757 40 1 0 1.513924 5.969496 7.109685 41 1 0 1.956508 8.704832 2.401818 42 1 0 0.423445 10.832039 -0.994594 43 1 0 -1.610089 11.470832 0.359338 44 1 0 -0.937213 11.094419 4.812066 45 1 0 -0.271819 10.114799 6.132280 46 1 0 -0.462531 6.499242 3.630767 47 1 0 -2.238531 6.494183 3.634458 48 1 0 -1.357609 7.412358 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905122 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647762 4.245414 4.789462 0.000000 5 N 5.432450 3.917682 5.615127 2.836731 0.000000 6 N 5.892382 5.216091 6.255416 3.095427 1.350085 7 N 7.619852 5.391448 5.667729 4.469741 2.191958 8 N 2.556675 5.269122 7.423805 2.780962 4.364285 9 N 9.351798 12.709413 13.192517 9.045846 10.163826 10 C 7.179449 5.892449 6.231687 4.054998 2.080883 11 C 6.601092 4.081220 5.237264 3.779112 1.347518 12 C 4.085577 3.020717 5.826395 2.423343 1.443769 13 C 4.035298 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718248 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253719 17 C 1.715735 6.330055 9.535972 4.994583 5.905703 18 C 2.544208 6.351225 8.793632 4.094434 5.323417 19 C 8.192199 11.590946 12.288604 8.010114 9.161422 20 C 3.984201 7.639254 9.498605 4.775619 6.034155 21 C 4.702319 8.726752 10.852347 6.096167 7.023293 22 C 6.076496 9.955773 11.653982 6.985394 7.936023 23 C 6.767348 10.230075 11.244397 6.794669 7.990453 24 C 6.296805 9.323618 9.942850 5.638572 7.133589 25 C 4.981337 8.001708 9.000071 4.499713 6.108543 26 C 5.261460 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670733 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917094 2.344368 3.608288 4.794485 4.743186 31 C 5.596696 1.356071 4.067210 3.683607 3.709829 32 H 7.954254 6.967475 6.899094 4.785025 3.122804 33 H 6.805584 3.486273 4.993076 4.257191 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188610 35 H 2.838791 2.285958 6.226518 3.355553 4.123818 36 H 2.450925 7.239292 10.615439 6.058722 6.829361 37 H 4.426880 8.731047 11.375567 6.594107 7.267485 38 H 6.775036 10.816700 12.700911 8.005883 8.782169 39 H 7.122248 9.768133 9.788109 5.827902 7.466666 40 H 4.922784 7.383811 7.992960 3.651879 5.615094 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354619 2.554323 4.508660 5.764023 5.476171 44 H 4.164279 2.314247 6.132166 3.359784 2.074627 45 H 3.481081 3.835661 6.773970 2.735912 2.038921 46 H 4.215626 4.653041 5.478082 2.613222 5.170097 47 H 3.470095 4.394506 6.577953 3.936960 5.960059 48 H 4.611230 3.475403 4.884448 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409215 6.406670 0.000000 9 N 9.158952 11.224342 7.634765 0.000000 10 C 1.321493 1.358091 5.699105 9.908431 0.000000 11 C 2.204736 1.319930 5.655038 11.321323 2.084722 12 C 2.427756 3.601762 3.378373 10.062871 3.467303 13 C 3.305712 4.411514 2.978562 10.030039 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173267 10.363439 6.779838 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979691 8.013027 2.306442 7.761697 7.296495 18 C 5.196122 7.335221 1.378391 6.864399 6.497903 19 C 8.220302 10.347252 6.488971 1.162684 9.055927 20 C 5.585047 7.826867 2.462587 5.394847 6.797299 21 C 6.485822 8.745938 3.731875 4.832666 7.653235 22 C 7.216270 9.466076 4.877217 3.510044 8.270823 23 C 7.159031 9.356845 5.091051 2.592507 8.116403 24 C 6.348228 8.498249 4.251781 3.513082 7.307297 25 C 5.511334 7.695747 2.870740 4.835946 6.608283 26 C 4.061642 4.396076 4.436533 11.371208 4.692274 27 C 4.445006 4.492914 5.196916 11.546148 4.820961 28 C 5.540768 5.088469 6.546516 12.862528 5.686708 29 C 6.233796 5.569520 7.218166 13.948929 6.370596 30 C 5.967479 5.487222 6.696535 13.814744 6.273237 31 C 4.950141 4.922773 5.370146 12.591624 5.485172 32 H 2.100013 2.149920 6.310264 9.592508 1.081600 33 H 3.233526 2.147043 6.159788 12.272541 3.144870 34 H 3.195942 4.960901 1.948206 8.181636 4.320574 35 H 5.083251 6.149410 3.323127 10.952242 6.148007 36 H 6.845856 8.901771 3.349730 7.715260 8.146545 37 H 6.841732 9.064128 4.071611 5.636332 8.036644 38 H 8.041069 10.273461 5.836190 3.489287 9.063488 39 H 6.622228 8.649485 4.892465 3.495360 7.458172 40 H 5.113693 7.185570 2.522726 5.651199 6.186993 41 H 4.224863 4.530431 4.941353 10.740955 4.604358 42 H 7.184549 6.300253 8.291610 14.951849 7.201571 43 H 6.762872 6.169271 7.455340 14.724576 7.046104 44 H 3.255140 3.966814 4.099975 10.999748 4.117017 45 H 2.502611 4.183026 2.764906 9.243813 3.735767 46 H 5.630406 6.945451 2.992426 9.638428 6.652174 47 H 6.629851 7.923925 3.467621 10.533765 7.737185 48 H 6.094500 6.953718 4.181367 11.328559 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206078 4.787692 4.820752 3.915364 4.675147 18 C 6.660400 4.388099 4.276859 3.672042 4.348347 19 C 10.358190 8.983876 8.944993 8.925041 9.262452 20 C 7.370172 5.371396 5.292236 4.935459 5.478750 21 C 8.355610 6.411058 6.535326 6.147795 6.770606 22 C 9.234039 7.494122 7.604136 7.346404 7.885146 23 C 9.239066 7.691976 7.643402 7.547167 7.933267 24 C 8.355075 6.849521 6.613093 6.601599 6.869275 25 C 7.379546 5.649095 5.356443 5.239247 5.559532 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391821 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084929 4.352898 5.125935 5.100762 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332838 2.645474 1.924004 2.496189 3.096274 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126053 5.746085 5.880042 4.951644 5.674300 37 H 8.595680 6.557765 6.822893 6.312842 7.049855 38 H 10.069734 8.353913 8.565216 8.278069 8.865379 39 H 8.606251 7.310157 6.957012 7.078425 7.210515 40 H 6.832148 5.163064 4.640608 4.613827 4.785007 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553790 6.132875 5.436723 6.177139 6.065358 43 H 5.064016 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722969 3.030873 2.503319 3.718858 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271925 1.429825 2.802349 24 C 5.543672 4.943054 3.763990 2.454114 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763373 10.314057 6.775111 27 C 4.875676 7.243432 6.564562 10.553809 7.385978 28 C 6.130567 8.535670 7.917332 11.890657 8.766154 29 C 6.579041 8.991058 8.560670 12.937361 9.560425 30 C 5.872799 8.217200 7.969607 12.752483 9.104711 31 C 4.530559 6.854910 6.616140 11.508984 7.774887 32 H 6.732516 7.881482 6.995812 8.833165 7.081986 33 H 5.738241 7.638306 7.222410 11.280761 8.078418 34 H 2.456342 4.208234 3.193652 7.119454 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672766 3.408477 39 H 6.186010 5.882183 4.633842 2.675366 3.408082 40 H 3.779261 4.031211 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791642 6.922746 42 H 7.643647 10.057946 9.637377 13.955935 10.631109 43 H 6.516695 8.774821 8.669028 13.644160 9.878810 44 H 3.395143 5.153357 5.022543 9.905030 6.144475 45 H 2.546480 3.916774 3.536379 8.150696 4.488626 46 H 2.767613 4.804083 4.193187 8.574676 5.087838 47 H 2.691684 4.484090 4.393338 9.424743 5.576528 48 H 3.436137 5.708153 5.405110 10.243400 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045124 9.089730 9.051078 7.944771 6.731774 27 C 8.715136 9.626728 9.389010 8.169862 7.082027 28 C 10.098543 11.010792 10.749378 9.508546 8.444383 29 C 10.856264 11.868245 11.733483 10.547284 9.401770 30 C 10.335021 11.446577 11.474314 10.382469 9.148610 31 C 8.979821 10.114775 10.203108 9.163151 7.898191 32 H 7.841775 8.290645 8.035538 7.286085 6.779515 33 H 9.094822 10.055935 10.113126 9.207961 8.153770 34 H 5.126623 6.019095 5.867297 4.751574 3.563640 35 H 6.803733 8.074424 8.405833 7.547953 6.172325 36 H 2.933479 4.253048 5.274655 5.284441 4.287801 37 H 1.085300 2.133740 3.390451 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269427 9.066397 8.697490 7.426868 6.440305 42 H 11.933859 12.934979 12.771598 11.564905 10.440982 43 H 11.062541 12.226336 12.337343 11.291455 10.024929 44 H 7.106637 8.266946 8.584624 7.808190 6.570888 45 H 5.425564 6.531674 6.839294 6.122493 4.929072 46 H 6.445982 7.431452 7.308701 6.148422 4.918930 47 H 6.776864 7.930189 8.081773 7.112759 5.802174 48 H 7.834090 8.936220 8.936434 7.821882 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280131 7.282970 33 H 3.139218 3.621660 4.036803 4.063078 3.627599 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302252 8.319307 9.606205 10.030535 9.211747 37 H 8.342877 9.153826 10.523866 11.167554 10.521957 38 H 10.066860 10.649183 12.035361 12.863329 12.395625 39 H 8.171918 8.212962 9.498125 10.629525 10.606122 40 H 5.914429 6.148803 7.488488 8.494831 8.333472 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655699 4.738554 5.443710 5.226123 47 H 4.009956 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951182 4.913306 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851829 8.679526 8.565703 5.249569 5.203898 37 H 9.143898 8.289895 9.273568 5.652623 6.815309 38 H 11.048044 9.038300 10.897410 7.041291 8.943657 39 H 9.463334 7.351709 9.479871 5.038533 8.087412 40 H 7.142098 6.430529 7.563360 2.781900 5.629954 41 H 3.369128 5.308145 4.159716 3.167092 4.521331 42 H 3.390762 8.069719 4.830282 6.932728 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797206 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549822 3.015034 46 H 4.249165 7.395448 6.230514 2.672555 3.062344 47 H 4.431903 8.581356 6.845222 3.908533 2.517635 48 H 3.069276 7.893230 5.738730 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.715537 2.459456 0.000000 39 H 6.298278 4.957898 4.302202 0.000000 40 H 4.757943 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819069 10.110472 7.368318 5.462779 42 H 11.093417 12.250852 13.935302 11.606015 9.513821 43 H 9.719743 11.166002 13.144033 11.567560 9.251559 44 H 6.045242 7.113554 9.073847 8.325065 6.127965 45 H 4.822887 5.519169 7.348682 6.698172 4.618196 46 H 5.815416 6.883756 8.458291 6.373335 4.036071 47 H 5.374414 6.967088 8.861967 7.529200 5.141344 48 H 6.704215 8.114517 9.926686 8.087050 5.700447 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399379 6.061011 4.768275 4.400704 47 H 4.899461 6.879769 5.990692 4.923653 4.818292 48 H 3.557226 5.138039 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821686162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000007 -0.000008 0.000010 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2603 2531. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3528 3450. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 -0.000000970 -0.000000789 2 9 -0.000000012 -0.000000195 -0.000000161 3 9 0.000000947 0.000001272 0.000000548 4 8 0.000000224 0.000000321 0.000000146 5 7 -0.000000575 0.000000316 0.000000501 6 7 -0.000000626 0.000000271 0.000000713 7 7 -0.000000867 0.000000686 0.000000985 8 7 0.000000050 -0.000000368 -0.000000285 9 7 -0.000000283 -0.000000109 0.000000140 10 6 -0.000000875 0.000000651 0.000001116 11 6 -0.000000627 0.000000483 0.000000743 12 6 -0.000000445 -0.000000093 0.000000178 13 6 0.000000137 0.000000114 0.000000010 14 6 0.000000279 -0.000000264 -0.000000364 15 6 0.000000769 -0.000000133 -0.000000562 16 6 0.000000047 -0.000000455 -0.000000495 17 6 -0.000000175 -0.000000982 -0.000000705 18 6 -0.000000131 -0.000000626 -0.000000419 19 6 -0.000000363 -0.000000122 -0.000000052 20 6 -0.000000156 -0.000000498 -0.000000406 21 6 -0.000000437 -0.000000751 -0.000000394 22 6 -0.000000421 -0.000000672 -0.000000268 23 6 -0.000000239 -0.000000287 -0.000000123 24 6 -0.000000008 -0.000000025 -0.000000026 25 6 0.000000079 -0.000000162 -0.000000109 26 6 0.000000292 0.000000316 0.000000107 27 6 0.000000539 0.000000702 0.000000282 28 6 0.000000699 0.000000917 0.000000367 29 6 0.000000652 0.000000751 0.000000281 30 6 0.000000420 0.000000376 0.000000076 31 6 0.000000277 0.000000152 -0.000000004 32 1 -0.000000946 0.000000786 0.000001232 33 1 -0.000000551 0.000000396 0.000000717 34 1 0.000000150 0.000000171 0.000000053 35 1 0.000000170 -0.000000434 -0.000000473 36 1 -0.000000382 -0.000001236 -0.000000843 37 1 -0.000000644 -0.000001018 -0.000000516 38 1 -0.000000696 -0.000000832 -0.000000334 39 1 0.000000184 0.000000251 0.000000103 40 1 0.000000268 0.000000048 -0.000000102 41 1 0.000000594 0.000000827 0.000000364 42 1 0.000000789 0.000000927 0.000000349 43 1 0.000000350 0.000000242 0.000000008 44 1 -0.000000480 -0.000000220 0.000000101 45 1 -0.000000520 -0.000000235 0.000000094 46 1 0.000000874 0.000000064 -0.000000452 47 1 0.000000874 -0.000000369 -0.000000823 48 1 0.000000911 0.000000017 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000019 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 27 DE= -7.19D-11 DEPred=-1.71D-11 R= 4.20D+00 Trust test= 4.20D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00241 0.00282 0.00307 0.00339 0.00771 Eigenvalues --- 0.00953 0.01119 0.01281 0.01461 0.01617 Eigenvalues --- 0.01793 0.01874 0.01998 0.02052 0.02068 Eigenvalues --- 0.02129 0.02138 0.02170 0.02174 0.02176 Eigenvalues --- 0.02184 0.02203 0.02205 0.02210 0.02228 Eigenvalues --- 0.02233 0.02255 0.02262 0.02268 0.02293 Eigenvalues --- 0.02349 0.02477 0.02504 0.03117 0.04154 Eigenvalues --- 0.04328 0.04616 0.04863 0.05094 0.05437 Eigenvalues --- 0.05521 0.05617 0.05955 0.06492 0.06536 Eigenvalues --- 0.06992 0.08239 0.08444 0.09507 0.12693 Eigenvalues --- 0.14972 0.15417 0.15692 0.15904 0.15993 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16033 0.16152 0.16800 0.17755 Eigenvalues --- 0.19004 0.19117 0.20554 0.21811 0.22046 Eigenvalues --- 0.22354 0.22942 0.23193 0.23457 0.23667 Eigenvalues --- 0.24051 0.24451 0.24734 0.24866 0.24991 Eigenvalues --- 0.24997 0.25093 0.25541 0.25789 0.26440 Eigenvalues --- 0.26976 0.28830 0.29372 0.29875 0.30173 Eigenvalues --- 0.31977 0.33458 0.33966 0.34452 0.34492 Eigenvalues --- 0.34551 0.34678 0.34773 0.34818 0.35353 Eigenvalues --- 0.35414 0.35424 0.35450 0.35475 0.35528 Eigenvalues --- 0.35661 0.35872 0.35958 0.36184 0.36489 Eigenvalues --- 0.38022 0.39501 0.41072 0.41822 0.42304 Eigenvalues --- 0.42966 0.43138 0.45391 0.45547 0.46361 Eigenvalues --- 0.46676 0.46805 0.46879 0.47256 0.47632 Eigenvalues --- 0.47654 0.48078 0.49216 0.50879 0.52066 Eigenvalues --- 0.52703 0.53464 0.54058 0.55962 0.59029 Eigenvalues --- 0.63511 0.66043 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.83545143D-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= 2.41273423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001652 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 -0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 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2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00000 0.00000 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23066 -0.00000 0.00000 0.00000 0.00000 1.23066 D6 -0.87694 0.00000 0.00000 0.00000 0.00000 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00000 0.00000 -2.97332 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 -0.00000 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0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.152447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975977 6.687837 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366689 9.389062 -0.064350 4 8 0 1.086732 8.436999 4.451647 5 7 0 1.114460 11.198085 5.101789 6 7 0 2.091483 10.926250 5.993003 7 7 0 2.730187 12.591060 4.598077 8 7 0 -0.482869 7.381285 6.490170 9 7 0 3.758070 4.204092 11.986488 10 6 0 3.034023 11.786254 5.648972 11 6 0 1.514383 12.187890 4.279503 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334933 4.370520 15 6 0 -1.352024 7.106933 3.450614 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180340 7.281645 8.048484 18 6 0 -0.859625 7.036331 7.770414 19 6 0 2.978125 4.688841 11.273371 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105062 6.381630 10.065758 22 6 0 0.823519 5.805772 10.917171 23 6 0 2.016627 5.283148 10.397744 24 6 0 2.264212 5.348834 9.020059 25 6 0 1.326452 5.924065 8.176593 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737412 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973723 11.838118 6.182013 33 1 0 0.894709 12.578365 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212215 8.961748 4.133334 36 1 0 -2.730389 7.073646 8.954861 37 1 0 -1.012193 6.804220 10.485767 38 1 0 0.637334 5.764903 11.985035 39 1 0 3.188278 4.946523 8.618749 40 1 0 1.513902 5.969449 7.109678 41 1 0 1.956513 8.704839 2.401822 42 1 0 0.423448 10.832039 -0.994593 43 1 0 -1.610090 11.470825 0.359335 44 1 0 -0.937220 11.094416 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462519 6.499240 3.630771 47 1 0 -2.238520 6.494176 3.634457 48 1 0 -1.357598 7.412352 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432439 3.917681 5.615125 2.836732 0.000000 6 N 5.892372 5.216090 6.255415 3.095428 1.350085 7 N 7.619840 5.391445 5.667728 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192519 9.045849 10.163843 10 C 7.179438 5.892447 6.231687 4.055001 2.080882 11 C 6.601080 4.081218 5.237263 3.779114 1.347518 12 C 4.085566 3.020717 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535972 4.994581 5.905695 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590950 12.288606 8.010117 9.161437 20 C 3.984200 7.639255 9.498605 4.775619 6.034160 21 C 4.702320 8.726746 10.852340 6.096159 7.023281 22 C 6.076496 9.955769 11.653976 6.985388 7.936017 23 C 6.767347 10.230078 11.244398 6.794671 7.990465 24 C 6.296803 9.323627 9.942859 5.638583 7.133619 25 C 4.981335 8.001717 9.000080 4.499725 6.108572 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917091 2.344368 3.608288 4.794485 4.743184 31 C 5.596692 1.356071 4.067210 3.683607 3.709827 32 H 7.954244 6.967474 6.899094 4.785028 3.122804 33 H 6.805571 3.486269 4.993076 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123818 36 H 2.450925 7.239288 10.615438 6.058720 6.829351 37 H 4.426881 8.731034 11.375554 6.594093 7.267457 38 H 6.775037 10.816692 12.700901 8.005873 8.782153 39 H 7.122246 9.768148 9.788124 5.827921 7.466710 40 H 4.922781 7.383826 7.992977 3.651905 5.615141 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354614 2.554323 4.508660 5.764023 5.476169 44 H 4.164264 2.314247 6.132167 3.359784 2.074628 45 H 3.481069 3.835662 6.773969 2.735911 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170098 47 H 3.470106 4.394506 6.577955 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158973 11.224366 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908457 0.000000 11 C 2.204736 1.319930 5.655044 11.321342 2.084722 12 C 2.427756 3.601762 3.378377 10.062881 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363431 6.779839 16 C 4.681176 6.415651 1.303872 8.895480 5.954643 17 C 5.979684 8.013019 2.306442 7.761695 7.296488 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220322 10.347274 6.488971 1.162684 9.055951 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485809 8.745925 3.731873 4.832666 7.653222 22 C 7.216264 9.466070 4.877216 3.510043 8.270817 23 C 7.159047 9.356863 5.091051 2.592507 8.116422 24 C 6.348266 8.498288 4.251783 3.513082 7.307340 25 C 5.511370 7.695783 2.870742 4.835946 6.608322 26 C 4.061641 4.396076 4.436534 11.371212 4.692274 27 C 4.445006 4.492914 5.196916 11.546151 4.820962 28 C 5.540767 5.088468 6.546517 12.862531 5.686707 29 C 6.233795 5.569518 7.218166 13.948932 6.370595 30 C 5.967477 5.487220 6.696536 13.814747 6.273235 31 C 4.950140 4.922771 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310273 9.592538 1.081600 33 H 3.233526 2.147043 6.159792 12.272557 3.144870 34 H 3.195948 4.960906 1.948207 8.181639 4.320581 35 H 5.083252 6.149409 3.323127 10.952243 6.148008 36 H 6.845846 8.901760 3.349730 7.715258 8.146534 37 H 6.841700 9.064095 4.071607 5.636332 8.036610 38 H 8.041052 10.273442 5.836188 3.489287 9.063470 39 H 6.622284 8.649543 4.892467 3.495359 7.458236 40 H 5.113750 7.185626 2.522730 5.651199 6.187054 41 H 4.224863 4.530433 4.941353 10.740957 4.604360 42 H 7.184547 6.300251 8.291610 14.951852 7.201569 43 H 6.762871 6.169268 7.455341 14.724580 7.046101 44 H 3.255140 3.966813 4.099978 10.999757 4.117016 45 H 2.502610 4.183026 2.764911 9.243822 3.735767 46 H 5.630408 6.945454 2.992420 9.638417 6.652177 47 H 6.629852 7.923926 3.467616 10.533755 7.737187 48 H 6.094501 6.953718 4.181363 11.328551 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820749 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672042 4.348345 19 C 10.358207 8.983885 8.944997 8.925040 9.262444 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355597 6.411047 6.535319 6.147792 6.770606 22 C 9.234033 7.494115 7.604131 7.346402 7.885143 23 C 9.239080 7.691984 7.643405 7.547166 7.933260 24 C 8.355107 6.849541 6.613104 6.601600 6.869265 25 C 7.379576 5.649115 5.356454 5.239248 5.559522 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641588 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865433 3.577862 4.880651 5.914855 34 H 4.332843 2.645476 1.924004 2.496189 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126042 5.746075 5.880038 4.951644 5.674305 37 H 8.595650 6.557741 6.822878 6.312837 7.049858 38 H 10.069718 8.353900 8.565207 8.278066 8.865379 39 H 8.606299 7.310187 6.957029 7.078427 7.210501 40 H 6.832196 5.163098 4.640629 4.613831 4.784992 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132875 5.436723 6.177139 6.065359 43 H 5.064013 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220067 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917332 11.890659 8.766155 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732518 7.881475 6.995815 8.833193 7.081996 33 H 5.738239 7.638297 7.222409 11.280776 8.078422 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684853 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153347 5.022540 9.905038 6.144476 45 H 2.546478 3.916765 3.536377 8.150705 4.488629 46 H 2.767613 4.804087 4.193185 8.574666 5.087833 47 H 2.691685 4.484097 4.393338 9.424734 5.576524 48 H 3.436137 5.708156 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089725 9.051080 7.944780 6.731784 27 C 8.715129 9.626722 9.389012 8.169871 7.082036 28 C 10.098537 11.010787 10.749380 9.508555 8.444392 29 C 10.856258 11.868241 11.733485 10.547293 9.401779 30 C 10.335015 11.446573 11.474317 10.382478 9.148619 31 C 8.979815 10.114771 10.203111 9.163161 7.898200 32 H 7.841762 8.290640 8.035562 7.286134 6.779559 33 H 9.094810 10.055928 10.113138 9.207989 8.153795 34 H 5.126616 6.019090 5.867299 4.751585 3.563653 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274653 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066391 8.697492 7.426878 6.440316 42 H 11.933853 12.934974 12.771600 11.564914 10.440991 43 H 11.062535 12.226332 12.337346 11.291464 10.024937 44 H 7.106626 8.266939 8.584630 7.808207 6.570905 45 H 5.425552 6.531667 6.839302 6.122514 4.929093 46 H 6.445980 7.431448 7.308692 6.148409 4.918917 47 H 6.776867 7.930189 8.081764 7.112743 5.802159 48 H 7.834088 8.936217 8.936427 7.821872 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508008 7.280129 7.282968 33 H 3.139217 3.621660 4.036802 4.063076 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342863 9.153812 10.523853 11.167541 10.521944 38 H 10.066851 10.649174 12.035352 12.863320 12.395617 39 H 8.171935 8.212978 9.498141 10.629540 10.606137 40 H 5.914447 6.148822 7.488506 8.494847 8.333488 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913801 4.970039 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951189 4.913309 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679516 8.565691 5.249567 5.203898 37 H 9.143884 8.289860 9.273539 5.652609 6.815305 38 H 11.048036 9.038280 10.897394 7.041283 8.943655 39 H 9.463349 7.351782 9.479913 5.038551 8.087416 40 H 7.142115 6.430595 7.563401 2.781926 5.629958 41 H 3.369128 5.308147 4.159717 3.167092 4.521331 42 H 3.390762 8.069717 4.830280 6.932728 6.061382 43 H 2.135737 8.075732 4.155194 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575764 45 H 4.102274 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395452 6.230514 2.672551 3.062344 47 H 4.431904 8.581359 6.845221 3.908531 2.517634 48 H 3.069277 7.893231 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819056 10.110462 7.368336 5.462799 42 H 11.093415 12.250839 13.935293 11.606030 9.513837 43 H 9.719740 11.165989 13.144025 11.567575 9.251573 44 H 6.045230 7.113529 9.073833 8.325093 6.127994 45 H 4.822876 5.519143 7.348668 6.698202 4.618230 46 H 5.815420 6.883758 8.458290 6.373317 4.036052 47 H 5.374423 6.967098 8.861971 7.529178 5.141320 48 H 6.704219 8.114518 9.926685 8.087038 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400703 47 H 4.899462 6.879770 5.990692 4.923652 4.818292 48 H 3.557226 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820124651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000005 0.000006 -0.000008 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2762 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1103 310. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 -0.000000983 -0.000000720 2 9 0.000000019 -0.000000198 -0.000000177 3 9 0.000000956 0.000001262 0.000000542 4 8 0.000000245 0.000000307 0.000000150 5 7 -0.000000543 0.000000163 0.000000584 6 7 -0.000000783 0.000000465 0.000000680 7 7 -0.000000701 0.000000757 0.000001111 8 7 0.000000064 -0.000000322 -0.000000367 9 7 -0.000000326 -0.000000075 0.000000107 10 6 -0.000000815 0.000000557 0.000000976 11 6 -0.000000731 0.000000388 0.000000818 12 6 -0.000000332 -0.000000030 0.000000161 13 6 0.000000056 0.000000093 0.000000016 14 6 0.000000283 -0.000000246 -0.000000430 15 6 0.000000772 -0.000000118 -0.000000544 16 6 0.000000194 -0.000000536 -0.000000400 17 6 -0.000000271 -0.000000986 -0.000000701 18 6 -0.000000135 -0.000000579 -0.000000517 19 6 -0.000000400 -0.000000101 -0.000000107 20 6 -0.000000204 -0.000000503 -0.000000274 21 6 -0.000000408 -0.000000784 -0.000000334 22 6 -0.000000426 -0.000000685 -0.000000348 23 6 -0.000000209 -0.000000310 -0.000000013 24 6 0.000000062 -0.000000047 0.000000104 25 6 0.000000077 -0.000000134 -0.000000200 26 6 0.000000307 0.000000310 0.000000106 27 6 0.000000551 0.000000686 0.000000293 28 6 0.000000708 0.000000906 0.000000373 29 6 0.000000667 0.000000752 0.000000263 30 6 0.000000397 0.000000383 0.000000100 31 6 0.000000206 0.000000181 0.000000011 32 1 -0.000000956 0.000000785 0.000001219 33 1 -0.000000591 0.000000444 0.000000652 34 1 0.000000159 0.000000158 0.000000058 35 1 0.000000161 -0.000000425 -0.000000474 36 1 -0.000000385 -0.000001232 -0.000000857 37 1 -0.000000631 -0.000001063 -0.000000542 38 1 -0.000000710 -0.000000852 -0.000000370 39 1 0.000000204 0.000000281 0.000000081 40 1 0.000000286 0.000000077 -0.000000128 41 1 0.000000595 0.000000820 0.000000360 42 1 0.000000790 0.000000931 0.000000336 43 1 0.000000352 0.000000246 0.000000007 44 1 -0.000000498 -0.000000215 0.000000089 45 1 -0.000000529 -0.000000247 0.000000083 46 1 0.000000876 0.000000066 -0.000000446 47 1 0.000000869 -0.000000371 -0.000000819 48 1 0.000000910 0.000000025 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000036 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 28 DE= 3.73D-11 DEPred=-3.15D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00216 0.00250 0.00305 0.00330 0.00776 Eigenvalues --- 0.00954 0.01123 0.01309 0.01477 0.01619 Eigenvalues --- 0.01793 0.01874 0.01995 0.02052 0.02068 Eigenvalues --- 0.02129 0.02138 0.02171 0.02174 0.02177 Eigenvalues --- 0.02184 0.02203 0.02206 0.02212 0.02228 Eigenvalues --- 0.02233 0.02256 0.02262 0.02267 0.02293 Eigenvalues --- 0.02349 0.02482 0.02507 0.03117 0.04152 Eigenvalues --- 0.04359 0.04615 0.04857 0.05094 0.05435 Eigenvalues --- 0.05519 0.05617 0.05955 0.06493 0.06548 Eigenvalues --- 0.06990 0.08255 0.08472 0.09544 0.12692 Eigenvalues --- 0.14856 0.15529 0.15723 0.15910 0.15994 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16033 0.16154 0.16765 0.17811 Eigenvalues --- 0.19001 0.19216 0.20569 0.21963 0.22051 Eigenvalues --- 0.22354 0.22940 0.23210 0.23491 0.23659 Eigenvalues --- 0.24065 0.24509 0.24764 0.24880 0.24993 Eigenvalues --- 0.24997 0.25109 0.25569 0.25806 0.26583 Eigenvalues --- 0.27016 0.28837 0.29373 0.29880 0.30186 Eigenvalues --- 0.32066 0.33456 0.33975 0.34456 0.34491 Eigenvalues --- 0.34556 0.34682 0.34778 0.34832 0.35353 Eigenvalues --- 0.35415 0.35432 0.35451 0.35481 0.35531 Eigenvalues --- 0.35662 0.35872 0.35958 0.36185 0.36514 Eigenvalues --- 0.38128 0.39582 0.41065 0.41823 0.42308 Eigenvalues --- 0.42974 0.43281 0.45397 0.45743 0.46350 Eigenvalues --- 0.46658 0.46802 0.46881 0.47263 0.47637 Eigenvalues --- 0.47687 0.48085 0.49239 0.50964 0.52124 Eigenvalues --- 0.52815 0.53455 0.54058 0.56024 0.59101 Eigenvalues --- 0.63574 0.66089 1.26613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.14511064D-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= 2.16352129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005164 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.197576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961567 7.975945 6.687828 2 9 0 -2.023069 10.801324 2.789520 3 9 0 2.366665 9.389036 -0.064364 4 8 0 1.086722 8.436985 4.451640 5 7 0 1.114485 11.198067 5.101788 6 7 0 2.091507 10.926216 5.992997 7 7 0 2.730231 12.591018 4.598071 8 7 0 -0.482875 7.381299 6.490175 9 7 0 3.758089 4.204151 11.986500 10 6 0 3.034060 11.786205 5.648963 11 6 0 1.514418 12.187868 4.279503 12 6 0 -0.113707 10.439112 5.102065 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347739 8.334944 4.370524 15 6 0 -1.352053 7.106949 3.450613 16 6 0 -1.466697 7.890385 5.802420 17 6 0 -2.180357 7.281611 8.048473 18 6 0 -0.859635 7.036325 7.770413 19 6 0 2.978139 4.688888 11.273380 20 6 0 0.127335 6.443669 8.683991 21 6 0 -0.105105 6.381558 10.065750 22 6 0 0.823482 5.805714 10.917165 23 6 0 2.016635 5.283180 10.397751 24 6 0 2.264257 5.348941 9.020077 25 6 0 1.326491 5.924157 8.176608 26 6 0 0.056266 9.652057 2.717140 27 6 0 1.174304 9.306637 1.956441 28 6 0 1.280397 9.737399 0.642396 29 6 0 0.304989 10.513589 0.034950 30 6 0 -0.814916 10.866140 0.781480 31 6 0 -0.918333 10.434435 2.093906 32 1 0 3.973763 11.838054 6.181999 33 1 0 0.894746 12.578354 3.484235 34 1 0 0.938632 8.021948 5.322105 35 1 0 -2.212220 8.961769 4.133346 36 1 0 -2.730411 7.073598 8.954844 37 1 0 -1.012273 6.804077 10.485752 38 1 0 0.637266 5.764785 11.985022 39 1 0 3.188357 4.946700 8.618776 40 1 0 1.513971 5.969598 7.109701 41 1 0 1.956495 8.704816 2.401810 42 1 0 0.423436 10.832037 -0.994595 43 1 0 -1.610087 11.470846 0.359345 44 1 0 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6.330063 9.535972 4.994588 5.905723 18 C 2.544209 6.351227 8.793633 4.094436 5.323420 19 C 8.192200 11.590937 12.288601 8.010108 9.161395 20 C 3.984201 7.639253 9.498605 4.775618 6.034148 21 C 4.702319 8.726765 10.852363 6.096184 7.023323 22 C 6.076495 9.955781 11.653995 6.985407 7.936042 23 C 6.767349 10.230069 11.244395 6.794665 7.990431 24 C 6.296807 9.323598 9.942832 5.638548 7.133529 25 C 4.981339 8.001688 9.000053 4.499687 6.108485 26 C 5.261467 2.376907 3.625450 2.355150 3.032577 27 C 6.423566 3.626473 2.347800 2.643858 3.670735 28 C 7.592380 4.081050 1.341955 4.029755 4.695451 29 C 7.833952 3.618052 2.350530 4.942726 5.176547 30 C 6.917101 2.344368 3.608288 4.794485 4.743187 31 C 5.596705 1.356071 4.067210 3.683607 3.709830 32 H 7.954279 6.967476 6.899094 4.785020 3.122804 33 H 6.805611 3.486275 4.993080 4.257190 2.137746 34 H 4.132659 4.786501 5.737792 0.975652 3.188604 35 H 2.838793 2.285959 6.226518 3.355552 4.123818 36 H 2.450924 7.239302 10.615439 6.058728 6.829386 37 H 4.426878 8.731075 11.375596 6.594140 7.267552 38 H 6.775034 10.816716 12.700933 8.005904 8.782209 39 H 7.122251 9.768101 9.788076 5.827862 7.466575 40 H 4.922788 7.383778 7.992925 3.651825 5.614996 41 H 6.564187 4.514709 2.591989 2.242775 3.770301 42 H 8.867645 4.506202 2.593014 5.986459 6.146333 43 H 7.354626 2.554323 4.508660 5.764023 5.476172 44 H 4.164308 2.314245 6.132166 3.359784 2.074627 45 H 3.481110 3.835659 6.773971 2.735913 2.038921 46 H 4.215612 4.653038 5.478074 2.613221 5.170095 47 H 3.470069 4.394506 6.577949 3.936960 5.960058 48 H 4.611216 3.475400 4.884444 3.350821 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409202 6.406659 0.000000 9 N 9.158915 11.224300 7.634765 0.000000 10 C 1.321493 1.358091 5.699093 9.908387 0.000000 11 C 2.204736 1.319930 5.655029 11.321290 2.084722 12 C 2.427756 3.601762 3.378366 10.062852 3.467303 13 C 3.305711 4.411513 2.978559 10.030031 4.294134 14 C 4.601688 5.898795 2.479990 10.056641 5.722392 15 C 5.736604 6.932295 3.173276 10.363453 6.779835 16 C 4.681176 6.415653 1.303872 8.895479 5.954642 17 C 5.979711 8.013048 2.306442 7.761698 7.296516 18 C 5.196124 7.335224 1.378391 6.864399 6.497905 19 C 8.220268 10.347215 6.488970 1.162684 9.055887 20 C 5.585038 7.826858 2.462587 5.394848 6.797288 21 C 6.485856 8.745973 3.731879 4.832666 7.653272 22 C 7.216291 9.466097 4.877220 3.510043 8.270845 23 C 7.159003 9.356816 5.091051 2.592506 8.116371 24 C 6.348153 8.498174 4.251778 3.513082 7.307214 25 C 5.511261 7.695678 2.870735 4.835946 6.608206 26 C 4.061642 4.396076 4.436532 11.371201 4.692273 27 C 4.445007 4.492914 5.196914 11.546142 4.820961 28 C 5.540769 5.088470 6.546515 12.862523 5.686708 29 C 6.233798 5.569522 7.218165 13.948923 6.370598 30 C 5.967480 5.487224 6.696534 13.814736 6.273238 31 C 4.950141 4.922774 5.370144 12.591616 5.485172 32 H 2.100013 2.149920 6.310250 9.592456 1.081600 33 H 3.233526 2.147043 6.159781 12.272511 3.144870 34 H 3.195933 4.960892 1.948204 8.181630 4.320564 35 H 5.083249 6.149409 3.323126 10.952240 6.148006 36 H 6.845882 8.901798 3.349730 7.715264 8.146572 37 H 6.841808 9.064205 4.071619 5.636330 8.036724 38 H 8.041116 10.273510 5.836195 3.489286 9.063540 39 H 6.622115 8.649367 4.892459 3.495360 7.458044 40 H 5.113573 7.185456 2.522717 5.651199 6.186868 41 H 4.224864 4.530430 4.941352 10.740950 4.604357 42 H 7.184551 6.300255 8.291609 14.951843 7.201572 43 H 6.762873 6.169273 7.455339 14.724568 7.046105 44 H 3.255140 3.966814 4.099970 10.999730 4.117017 45 H 2.502611 4.183026 2.764897 9.243793 3.735768 46 H 5.630403 6.945447 2.992438 9.638448 6.652170 47 H 6.629849 7.923923 3.467631 10.533784 7.737182 48 H 6.094499 6.953716 4.181375 11.328574 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447447 2.969358 2.523794 1.504031 2.481515 17 C 7.206098 4.787711 4.820759 3.915364 4.675138 18 C 6.660403 4.388103 4.276861 3.672043 4.348349 19 C 10.358161 8.983858 8.944986 8.925041 9.262466 20 C 7.370165 5.371393 5.292235 4.935460 5.478757 21 C 8.355641 6.411083 6.535342 6.147801 6.770606 22 C 9.234059 7.494137 7.604147 7.346409 7.885149 23 C 9.239042 7.691963 7.643396 7.547168 7.933280 24 C 8.355012 6.849480 6.613070 6.601597 6.869296 25 C 7.379486 5.649053 5.356419 5.239244 5.559552 26 C 3.316251 2.517183 1.524913 2.537656 2.999820 27 C 3.716690 3.582795 2.533334 3.623905 3.667923 28 C 4.391823 4.724889 3.809145 4.772098 4.662096 29 C 4.720398 5.084929 4.352898 5.125934 5.100758 30 C 4.405556 4.397897 3.851229 4.424035 4.641584 31 C 3.710746 3.113914 2.564684 3.126539 3.619521 32 H 3.128936 4.453168 5.221414 6.623564 7.629426 33 H 1.081168 2.865433 3.577863 4.880654 5.914855 34 H 4.332832 2.645471 1.924003 2.496191 3.096280 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126078 5.746106 5.880050 4.951643 5.674289 37 H 8.595749 6.557819 6.822925 6.312853 7.049849 38 H 10.069777 8.353944 8.565236 8.278076 8.865378 39 H 8.606153 7.310094 6.956975 7.078419 7.210542 40 H 6.832049 5.162992 4.640562 4.613820 4.785037 41 H 3.981559 3.819018 2.722644 3.864014 3.820950 42 H 5.553793 6.132876 5.436723 6.177138 6.065353 43 H 5.064019 5.079076 4.700319 5.098261 5.354074 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171982 46 H 6.057201 4.220067 2.781304 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030869 2.503319 3.718857 1.402549 22 C 5.979246 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802350 24 C 5.543670 4.943058 3.763991 2.454113 2.424421 25 C 4.159894 3.762589 2.486173 3.720730 1.401893 26 C 3.865470 6.248569 5.763375 10.314050 6.775110 27 C 4.875676 7.243434 6.564564 10.553804 7.385978 28 C 6.130566 8.535672 7.917333 11.890652 8.766155 29 C 6.579041 8.991061 8.560671 12.937356 9.560424 30 C 5.872799 8.217205 7.969609 12.752476 9.104711 31 C 4.530560 6.854916 6.616142 11.508977 7.774887 32 H 6.732516 7.881502 6.995812 8.833119 7.081974 33 H 5.738245 7.638326 7.222414 11.280735 8.078413 34 H 2.456343 4.208239 3.193654 7.119448 3.801505 35 H 2.118839 4.260536 4.331868 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606814 2.938858 37 H 4.829095 2.744592 2.729525 4.584514 2.162162 38 H 6.867998 5.073083 4.649780 2.672765 3.408477 39 H 6.186006 5.882189 4.633842 2.675366 3.408082 40 H 3.779257 4.031219 2.684855 4.595675 2.150788 41 H 4.893434 7.143099 6.287793 9.791639 6.922746 42 H 7.643647 10.057949 9.637378 13.955930 10.631109 43 H 6.516696 8.774827 8.669030 13.644153 9.878809 44 H 3.395149 5.153378 5.022548 9.905014 6.144472 45 H 2.546483 3.916796 3.536384 8.150678 4.488622 46 H 2.767613 4.804075 4.193191 8.574695 5.087848 47 H 2.691682 4.484074 4.393338 9.424761 5.576535 48 H 3.436137 5.708145 5.405112 10.243414 6.527933 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045140 9.089741 9.051073 7.944750 6.731753 27 C 8.715152 9.626740 9.389007 8.169842 7.082006 28 C 10.098559 11.010804 10.749376 9.508527 8.444365 29 C 10.856279 11.868257 11.733480 10.547266 9.401752 30 C 10.335036 11.446588 11.474310 10.382450 9.148591 31 C 8.979836 10.114786 10.203103 9.163131 7.898171 32 H 7.841813 8.290669 8.035502 7.285992 6.779431 33 H 9.094852 10.055953 10.113106 9.207906 8.153718 34 H 5.126639 6.019107 5.867293 4.751552 3.563614 35 H 6.803737 8.074427 8.405832 7.547948 6.172319 36 H 2.933472 4.253044 5.274659 5.284450 4.287810 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269444 9.066410 8.697487 7.426848 6.440284 42 H 11.933874 12.934991 12.771595 11.564887 10.440965 43 H 11.062554 12.226346 12.337338 11.291436 10.024911 44 H 7.106662 8.266962 8.584611 7.808151 6.570850 45 H 5.425592 6.531691 6.839280 6.122450 4.929027 46 H 6.445984 7.431458 7.308718 6.148449 4.918957 47 H 6.776856 7.930187 8.081788 7.112790 5.802205 48 H 7.834092 8.936225 8.936446 7.821901 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508008 7.280132 7.282971 33 H 3.139220 3.621663 4.036806 4.063082 3.627603 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302258 8.319310 9.606207 10.030538 9.211752 37 H 8.342907 9.153856 10.523896 11.167583 10.521986 38 H 10.066880 10.649205 12.035383 12.863349 12.395644 39 H 8.171884 8.212927 9.498092 10.629493 10.606091 40 H 5.914389 6.148763 7.488452 8.494797 8.333439 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970037 4.038900 45 H 3.461929 4.492440 5.717571 6.137522 5.430520 46 H 3.323264 3.655692 4.738547 5.443704 5.226118 47 H 4.009955 4.730027 5.643917 5.965029 5.411109 48 H 2.667388 3.193270 3.931819 4.240536 3.853224 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951171 4.913302 0.000000 35 H 2.828818 7.122947 4.811889 3.496324 0.000000 36 H 7.851836 8.679554 8.565727 5.249575 5.203898 37 H 9.143928 8.289980 9.273632 5.652653 6.815319 38 H 11.048063 9.038356 10.897449 7.041311 8.943662 39 H 9.463301 7.351564 9.479784 5.038497 8.087404 40 H 7.142063 6.430395 7.563273 2.781843 5.629944 41 H 3.369128 5.308143 4.159718 3.167093 4.521331 42 H 3.390762 8.069720 4.830287 6.932729 6.061383 43 H 2.135737 8.075736 4.155201 6.558952 4.571774 44 H 2.797204 5.152399 2.705773 3.635792 2.575766 45 H 4.102272 4.582244 3.800278 2.549818 3.015031 46 H 4.249161 7.395443 6.230512 2.672562 3.062344 47 H 4.431902 8.581352 6.845223 3.908538 2.517635 48 H 3.069272 7.893227 5.738730 3.764927 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316963 0.000000 38 H 4.715529 2.459454 0.000000 39 H 6.298290 4.957897 4.302202 0.000000 40 H 4.757956 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819100 10.110494 7.368282 5.462736 42 H 11.093419 12.250881 13.935322 11.605984 9.513789 43 H 9.719749 11.166030 13.144051 11.567529 9.251527 44 H 6.045267 7.113607 9.073877 8.325007 6.127902 45 H 4.822912 5.519227 7.348714 6.698107 4.618121 46 H 5.815405 6.883751 8.458293 6.373370 4.036112 47 H 5.374395 6.967065 8.861956 7.529243 5.141394 48 H 6.704204 8.114514 9.926688 8.087075 5.700472 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568349 7.196538 6.079198 1.773519 0.000000 46 H 3.496662 6.399371 6.061006 4.768275 4.400705 47 H 4.899457 6.879766 5.990690 4.923654 4.818292 48 H 3.557225 5.138034 4.550287 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722007 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824312927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000018 -0.000019 0.000025 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 -0.000000956 -0.000000876 2 9 0.000000034 -0.000000211 -0.000000212 3 9 0.000000971 0.000001277 0.000000521 4 8 0.000000256 0.000000354 0.000000099 5 7 -0.000000658 0.000000497 0.000000430 6 7 -0.000000469 0.000000174 0.000000712 7 7 -0.000001004 0.000000683 0.000001041 8 7 0.000000033 -0.000000330 -0.000000262 9 7 -0.000000315 -0.000000098 0.000000111 10 6 -0.000000872 0.000000677 0.000001146 11 6 -0.000000463 0.000000446 0.000000667 12 6 -0.000000564 -0.000000217 0.000000213 13 6 0.000000204 0.000000226 -0.000000013 14 6 0.000000224 -0.000000331 -0.000000241 15 6 0.000000790 -0.000000151 -0.000000537 16 6 -0.000000155 -0.000000420 -0.000000627 17 6 -0.000000251 -0.000000918 -0.000000718 18 6 -0.000000080 -0.000000723 -0.000000398 19 6 -0.000000197 -0.000000220 0.000000097 20 6 -0.000000081 -0.000000511 -0.000000368 21 6 -0.000000511 -0.000000715 -0.000000462 22 6 -0.000000417 -0.000000637 -0.000000229 23 6 -0.000000292 -0.000000259 -0.000000179 24 6 -0.000000054 -0.000000026 -0.000000168 25 6 0.000000115 -0.000000181 -0.000000086 26 6 0.000000299 0.000000315 0.000000088 27 6 0.000000554 0.000000716 0.000000255 28 6 0.000000676 0.000000892 0.000000467 29 6 0.000000633 0.000000772 0.000000246 30 6 0.000000436 0.000000367 0.000000070 31 6 0.000000230 0.000000172 0.000000080 32 1 -0.000000959 0.000000804 0.000001232 33 1 -0.000000550 0.000000362 0.000000737 34 1 0.000000116 0.000000186 0.000000084 35 1 0.000000185 -0.000000441 -0.000000464 36 1 -0.000000355 -0.000001252 -0.000000815 37 1 -0.000000648 -0.000000977 -0.000000504 38 1 -0.000000693 -0.000000821 -0.000000273 39 1 0.000000190 0.000000220 0.000000109 40 1 0.000000246 0.000000022 -0.000000095 41 1 0.000000596 0.000000840 0.000000367 42 1 0.000000787 0.000000928 0.000000352 43 1 0.000000348 0.000000243 -0.000000000 44 1 -0.000000461 -0.000000225 0.000000090 45 1 -0.000000523 -0.000000226 0.000000127 46 1 0.000000847 0.000000058 -0.000000476 47 1 0.000000870 -0.000000381 -0.000000838 48 1 0.000000909 -0.000000001 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000061 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 29 DE= 2.59D-11 DEPred=-2.20D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00241 0.00291 0.00307 0.00345 0.00768 Eigenvalues --- 0.00954 0.01117 0.01285 0.01455 0.01618 Eigenvalues --- 0.01793 0.01874 0.01997 0.02051 0.02068 Eigenvalues --- 0.02129 0.02138 0.02170 0.02174 0.02177 Eigenvalues --- 0.02184 0.02203 0.02205 0.02211 0.02228 Eigenvalues --- 0.02233 0.02255 0.02262 0.02273 0.02294 Eigenvalues --- 0.02348 0.02477 0.02506 0.03118 0.04150 Eigenvalues --- 0.04334 0.04615 0.04865 0.05095 0.05417 Eigenvalues --- 0.05520 0.05617 0.05957 0.06492 0.06537 Eigenvalues --- 0.06996 0.08238 0.08447 0.09501 0.12687 Eigenvalues --- 0.14913 0.15401 0.15693 0.15904 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16028 0.16153 0.16799 0.17762 Eigenvalues --- 0.19009 0.19098 0.20566 0.21807 0.22046 Eigenvalues --- 0.22360 0.22942 0.23196 0.23451 0.23658 Eigenvalues --- 0.24050 0.24468 0.24739 0.24877 0.24991 Eigenvalues --- 0.24996 0.25100 0.25586 0.25788 0.26432 Eigenvalues --- 0.26992 0.28825 0.29361 0.29852 0.30159 Eigenvalues --- 0.31991 0.33457 0.33984 0.34447 0.34492 Eigenvalues --- 0.34555 0.34682 0.34769 0.34810 0.35355 Eigenvalues --- 0.35414 0.35430 0.35451 0.35477 0.35532 Eigenvalues --- 0.35661 0.35871 0.35956 0.36183 0.36502 Eigenvalues --- 0.38006 0.39498 0.40953 0.41788 0.42309 Eigenvalues --- 0.42964 0.43183 0.45395 0.45605 0.46356 Eigenvalues --- 0.46660 0.46802 0.46863 0.47206 0.47633 Eigenvalues --- 0.47677 0.48080 0.49197 0.50956 0.52071 Eigenvalues --- 0.52662 0.53446 0.54057 0.55964 0.59046 Eigenvalues --- 0.63536 0.66046 1.26619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.21923944D-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= 2.40667351D-03 Quartic linear search produced a step of -0.73338. Iteration 1 RMS(Cart)= 0.00003793 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 -0.00000 0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 -0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 0.00000 2.70198 R33 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 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2.09464 A58 2.09758 0.00000 -0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 -0.00000 0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 -0.00000 0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 0.00000 2.10022 A63 2.10854 0.00000 -0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 -0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 0.00000 2.14175 A68 2.04254 0.00000 -0.00000 0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 -0.00000 0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 0.00000 2.07178 A73 2.07600 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 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-0.00000 -0.00000 0.00432 D101 -3.12636 0.00000 0.00000 -0.00000 0.00000 -3.12636 D102 0.01108 0.00000 0.00000 -0.00000 0.00000 0.01108 D103 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 -0.00000 0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 -0.00000 0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 -0.00000 0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 -0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D121 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.721153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961555 7.975967 6.687834 2 9 0 -2.023075 10.801308 2.789512 3 9 0 2.366681 9.389055 -0.064355 4 8 0 1.086729 8.436996 4.451645 5 7 0 1.114467 11.198080 5.101789 6 7 0 2.091490 10.926241 5.993001 7 7 0 2.730200 12.591048 4.598075 8 7 0 -0.482870 7.381289 6.490171 9 7 0 3.758075 4.204109 11.986492 10 6 0 3.034033 11.786240 5.648969 11 6 0 1.514393 12.187884 4.279503 12 6 0 -0.113717 10.439114 5.102064 13 6 0 -0.055711 9.197588 4.168442 14 6 0 -1.347732 8.334936 4.370521 15 6 0 -1.352031 7.106938 3.450614 16 6 0 -1.466691 7.890382 5.802418 17 6 0 -2.180345 7.281634 8.048480 18 6 0 -0.859628 7.036329 7.770413 19 6 0 2.978128 4.688855 11.273374 20 6 0 0.127339 6.443665 8.683990 21 6 0 -0.105074 6.381611 10.065756 22 6 0 0.823509 5.805757 10.917170 23 6 0 2.016629 5.283157 10.397746 24 6 0 2.264224 5.348862 9.020064 25 6 0 1.326462 5.924088 8.176597 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174314 9.306647 1.956445 28 6 0 1.280408 9.737409 0.642400 29 6 0 0.304995 10.513590 0.034951 30 6 0 -0.814915 10.866132 0.781476 31 6 0 -0.918333 10.434428 2.093902 32 1 0 3.973734 11.838100 6.182009 33 1 0 0.894719 12.578362 3.484232 34 1 0 0.938638 8.021953 5.322107 35 1 0 -2.212217 8.961753 4.133337 36 1 0 -2.730396 7.073630 8.954856 37 1 0 -1.012214 6.804183 10.485763 38 1 0 0.637316 5.764873 11.985032 39 1 0 3.188299 4.946570 8.618757 40 1 0 1.513920 5.969488 7.109684 41 1 0 1.956508 8.704833 2.401818 42 1 0 0.423444 10.832039 -0.994594 43 1 0 -1.610089 11.470832 0.359338 44 1 0 -0.937214 11.094419 4.812067 45 1 0 -0.271818 10.114799 6.132281 46 1 0 -0.462527 6.499242 3.630769 47 1 0 -2.238528 6.494182 3.634457 48 1 0 -1.357605 7.412357 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905121 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647762 4.245414 4.789462 0.000000 5 N 5.432450 3.917681 5.615127 2.836731 0.000000 6 N 5.892382 5.216090 6.255416 3.095427 1.350085 7 N 7.619851 5.391446 5.667729 4.469741 2.191958 8 N 2.556675 5.269122 7.423805 2.780962 4.364286 9 N 9.351797 12.709413 13.192519 9.045847 10.163830 10 C 7.179449 5.892447 6.231687 4.054999 2.080882 11 C 6.601091 4.081218 5.237264 3.779112 1.347518 12 C 4.085576 3.020717 5.826395 2.423343 1.443769 13 C 4.035297 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846398 15 C 3.718249 3.812576 5.602846 2.952739 5.054448 16 C 1.739513 4.226187 7.166574 2.939954 4.253719 17 C 1.715735 6.330054 9.535972 4.994583 5.905703 18 C 2.544208 6.351225 8.793632 4.094435 5.323418 19 C 8.192198 11.590946 12.288606 8.010115 9.161425 20 C 3.984200 7.639254 9.498605 4.775619 6.034157 21 C 4.702320 8.726750 10.852346 6.096166 7.023291 22 C 6.076496 9.955772 11.653981 6.985393 7.936023 23 C 6.767348 10.230075 11.244398 6.794670 7.990456 24 C 6.296804 9.323620 9.942853 5.638575 7.133595 25 C 4.981336 8.001710 9.000074 4.499716 6.108550 26 C 5.261459 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670734 28 C 7.592377 4.081050 1.341955 4.029755 4.695449 29 C 7.833948 3.618052 2.350530 4.942726 5.176545 30 C 6.917093 2.344368 3.608288 4.794485 4.743185 31 C 5.596695 1.356071 4.067210 3.683607 3.709828 32 H 7.954254 6.967474 6.899094 4.785025 3.122804 33 H 6.805583 3.486270 4.993077 4.257191 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188611 35 H 2.838791 2.285958 6.226517 3.355553 4.123819 36 H 2.450925 7.239292 10.615439 6.058722 6.829362 37 H 4.426880 8.731044 11.375565 6.594105 7.267481 38 H 6.775036 10.816698 12.700910 8.005881 8.782167 39 H 7.122248 9.768136 9.788113 5.827906 7.466675 40 H 4.922783 7.383814 7.992964 3.651885 5.615104 41 H 6.564185 4.514709 2.591989 2.242775 3.770300 42 H 8.867641 4.506202 2.593014 5.986459 6.146331 43 H 7.354618 2.554323 4.508660 5.764023 5.476170 44 H 4.164277 2.314246 6.132167 3.359784 2.074628 45 H 3.481081 3.835661 6.773970 2.735912 2.038921 46 H 4.215627 4.653042 5.478082 2.613221 5.170097 47 H 3.470096 4.394507 6.577952 3.936960 5.960058 48 H 4.611231 3.475405 4.884445 3.350818 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409217 6.406672 0.000000 9 N 9.158957 11.224348 7.634765 0.000000 10 C 1.321493 1.358091 5.699108 9.908438 0.000000 11 C 2.204736 1.319930 5.655040 11.321327 2.084722 12 C 2.427756 3.601762 3.378374 10.062873 3.467303 13 C 3.305712 4.411514 2.978563 10.030040 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173266 10.363436 6.779837 16 C 4.681176 6.415652 1.303872 8.895479 5.954643 17 C 5.979693 8.013028 2.306442 7.761696 7.296497 18 C 5.196124 7.335223 1.378391 6.864398 6.497905 19 C 8.220307 10.347258 6.488970 1.162684 9.055933 20 C 5.585051 7.826870 2.462587 5.394847 6.797303 21 C 6.485821 8.745937 3.731875 4.832666 7.653235 22 C 7.216271 9.466077 4.877217 3.510043 8.270824 23 C 7.159035 9.356850 5.091051 2.592506 8.116408 24 C 6.348237 8.498258 4.251782 3.513082 7.307306 25 C 5.511342 7.695756 2.870740 4.835946 6.608292 26 C 4.061641 4.396075 4.436534 11.371209 4.692274 27 C 4.445006 4.492914 5.196916 11.546149 4.820961 28 C 5.540768 5.088469 6.546516 12.862529 5.686708 29 C 6.233796 5.569520 7.218166 13.948930 6.370596 30 C 5.967478 5.487221 6.696535 13.814745 6.273236 31 C 4.950140 4.922771 5.370146 12.591625 5.485171 32 H 2.100013 2.149920 6.310266 9.592516 1.081600 33 H 3.233526 2.147043 6.159789 12.272545 3.144870 34 H 3.195944 4.960902 1.948207 8.181637 4.320576 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845858 8.901772 3.349730 7.715259 8.146546 37 H 6.841728 9.064124 4.071610 5.636331 8.036640 38 H 8.041068 10.273459 5.836190 3.489286 9.063487 39 H 6.622239 8.649497 4.892465 3.495359 7.458185 40 H 5.113704 7.185582 2.522727 5.651199 6.187006 41 H 4.224864 4.530432 4.941353 10.740956 4.604359 42 H 7.184549 6.300252 8.291610 14.951850 7.201570 43 H 6.762871 6.169269 7.455340 14.724577 7.046102 44 H 3.255140 3.966814 4.099975 10.999749 4.117017 45 H 2.502610 4.183026 2.764907 9.243813 3.735767 46 H 5.630406 6.945451 2.992424 9.638425 6.652174 47 H 6.629851 7.923925 3.467620 10.533763 7.737185 48 H 6.094499 6.953717 4.181366 11.328556 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206078 4.787692 4.820752 3.915364 4.675147 18 C 6.660401 4.388099 4.276859 3.672042 4.348346 19 C 10.358194 8.983877 8.944994 8.925040 9.262450 20 C 7.370174 5.371397 5.292237 4.935459 5.478749 21 C 8.355609 6.411056 6.535325 6.147794 6.770606 22 C 9.234039 7.494121 7.604135 7.346403 7.885144 23 C 9.239069 7.691978 7.643403 7.547167 7.933265 24 C 8.355082 6.849525 6.613096 6.601599 6.869273 25 C 7.379552 5.649099 5.356446 5.239247 5.559530 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720394 5.084929 4.352898 5.125935 5.100762 30 C 4.405552 4.397897 3.851229 4.424036 4.641587 31 C 3.710743 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623568 7.629429 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332839 2.645474 1.924004 2.496189 3.096272 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126053 5.746085 5.880042 4.951644 5.674300 37 H 8.595676 6.557761 6.822890 6.312841 7.049855 38 H 10.069732 8.353911 8.565215 8.278068 8.865378 39 H 8.606260 7.310163 6.957015 7.078425 7.210512 40 H 6.832158 5.163071 4.640612 4.613828 4.785004 41 H 3.981559 3.819017 2.722644 3.864015 3.820952 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064014 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057204 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722969 3.030873 2.503319 3.718857 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429825 2.802349 24 C 5.543672 4.943053 3.763990 2.454113 2.424421 25 C 4.159897 3.762584 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763374 10.314057 6.775111 27 C 4.875676 7.243431 6.564563 10.553810 7.385978 28 C 6.130566 8.535670 7.917332 11.890658 8.766155 29 C 6.579041 8.991057 8.560670 12.937362 9.560425 30 C 5.872798 8.217200 7.969607 12.752484 9.104712 31 C 4.530558 6.854910 6.616140 11.508984 7.774888 32 H 6.732517 7.881484 6.995815 8.833173 7.081991 33 H 5.738240 7.638306 7.222411 11.280765 8.078419 34 H 2.456342 4.208234 3.193652 7.119455 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606809 2.938856 37 H 4.829088 2.744601 2.729524 4.584515 2.162161 38 H 6.867994 5.073087 4.649780 2.672765 3.408477 39 H 6.186010 5.882183 4.633841 2.675365 3.408082 40 H 3.779262 4.031211 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287793 9.791644 6.922747 42 H 7.643646 10.057946 9.637377 13.955936 10.631109 43 H 6.516694 8.774821 8.669028 13.644161 9.878810 44 H 3.395142 5.153356 5.022542 9.905031 6.144475 45 H 2.546480 3.916774 3.536380 8.150697 4.488627 46 H 2.767613 4.804082 4.193186 8.574673 5.087836 47 H 2.691684 4.484090 4.393338 9.424741 5.576527 48 H 3.436137 5.708153 5.405109 10.243397 6.527925 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045123 9.089729 9.051079 7.944773 6.731777 27 C 8.715135 9.626727 9.389011 8.169864 7.082029 28 C 10.098542 11.010791 10.749380 9.508548 8.444386 29 C 10.856263 11.868245 11.733484 10.547287 9.401772 30 C 10.335020 11.446576 11.474315 10.382471 9.148612 31 C 8.979820 10.114774 10.203109 9.163153 7.898193 32 H 7.841775 8.290647 8.035545 7.286096 6.779526 33 H 9.094821 10.055934 10.113129 9.207967 8.153775 34 H 5.126622 6.019095 5.867298 4.751577 3.563643 35 H 6.803732 8.074424 8.405833 7.547954 6.172326 36 H 2.933480 4.253048 5.274654 5.284440 4.287800 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269427 9.066396 8.697491 7.426871 6.440308 42 H 11.933858 12.934979 12.771599 11.564907 10.440985 43 H 11.062540 12.226336 12.337344 11.291457 10.024931 44 H 7.106635 8.266944 8.584624 7.808193 6.570891 45 H 5.425562 6.531673 6.839295 6.122497 4.929076 46 H 6.445981 7.431450 7.308698 6.148419 4.918926 47 H 6.776865 7.930189 8.081771 7.112756 5.802171 48 H 7.834089 8.936219 8.936431 7.821879 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508008 7.280130 7.282968 33 H 3.139217 3.621660 4.036803 4.063078 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053843 4.100498 36 H 7.302252 8.319307 9.606205 10.030535 9.211746 37 H 8.342874 9.153823 10.523864 11.167552 10.521955 38 H 10.066859 10.649182 12.035360 12.863327 12.395623 39 H 8.171922 8.212966 9.498129 10.629529 10.606126 40 H 5.914433 6.148808 7.488492 8.494835 8.333476 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913801 4.970038 4.038902 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323270 3.655699 4.738554 5.443711 5.226125 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193270 3.931820 4.240540 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951184 4.913306 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851829 8.679528 8.565702 5.249570 5.203898 37 H 9.143895 8.289892 9.273563 5.652621 6.815308 38 H 11.048042 9.038299 10.897408 7.041290 8.943656 39 H 9.463337 7.351724 9.479879 5.038537 8.087413 40 H 7.142102 6.430543 7.563368 2.781905 5.629955 41 H 3.369128 5.308146 4.159717 3.167093 4.521331 42 H 3.390762 8.069718 4.830282 6.932728 6.061382 43 H 2.135737 8.075733 4.155196 6.558952 4.571772 44 H 2.797206 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015035 46 H 4.249166 7.395448 6.230514 2.672553 3.062344 47 H 4.431903 8.581356 6.845221 3.908532 2.517634 48 H 3.069276 7.893228 5.738729 3.764919 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.715538 2.459456 0.000000 39 H 6.298277 4.957898 4.302202 0.000000 40 H 4.757941 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819067 10.110471 7.368323 5.462783 42 H 11.093416 12.250850 13.935300 11.606019 9.513825 43 H 9.719742 11.165999 13.144031 11.567563 9.251562 44 H 6.045241 7.113549 9.073843 8.325070 6.127971 45 H 4.822887 5.519164 7.348679 6.698177 4.618202 46 H 5.815415 6.883755 8.458290 6.373331 4.036067 47 H 5.374415 6.967089 8.861967 7.529196 5.141339 48 H 6.704215 8.114517 9.926685 8.087047 5.700444 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399379 6.061012 4.768275 4.400703 47 H 4.899459 6.879768 5.990692 4.923653 4.818292 48 H 3.557224 5.138038 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821179544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000014 0.000014 -0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2366 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2366 1278. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000000994 -0.000000757 2 9 0.000000007 -0.000000199 -0.000000173 3 9 0.000000943 0.000001272 0.000000550 4 8 0.000000239 0.000000311 0.000000150 5 7 -0.000000553 0.000000220 0.000000588 6 7 -0.000000727 0.000000371 0.000000647 7 7 -0.000000755 0.000000709 0.000001067 8 7 0.000000055 -0.000000357 -0.000000301 9 7 -0.000000331 -0.000000072 0.000000097 10 6 -0.000000842 0.000000625 0.000001055 11 6 -0.000000696 0.000000426 0.000000772 12 6 -0.000000359 -0.000000046 0.000000174 13 6 0.000000105 0.000000086 0.000000020 14 6 0.000000284 -0.000000252 -0.000000409 15 6 0.000000752 -0.000000137 -0.000000556 16 6 0.000000121 -0.000000503 -0.000000442 17 6 -0.000000222 -0.000000961 -0.000000685 18 6 -0.000000115 -0.000000607 -0.000000516 19 6 -0.000000164 -0.000000249 0.000000118 20 6 -0.000000196 -0.000000492 -0.000000300 21 6 -0.000000465 -0.000000776 -0.000000426 22 6 -0.000000570 -0.000000604 -0.000000271 23 6 -0.000000279 -0.000000270 -0.000000099 24 6 0.000000049 -0.000000030 -0.000000121 25 6 0.000000039 -0.000000084 -0.000000191 26 6 0.000000297 0.000000311 0.000000104 27 6 0.000000549 0.000000692 0.000000280 28 6 0.000000719 0.000000907 0.000000364 29 6 0.000000648 0.000000755 0.000000275 30 6 0.000000415 0.000000376 0.000000082 31 6 0.000000226 0.000000176 0.000000007 32 1 -0.000000953 0.000000788 0.000001228 33 1 -0.000000581 0.000000428 0.000000674 34 1 0.000000150 0.000000180 0.000000054 35 1 0.000000173 -0.000000412 -0.000000466 36 1 -0.000000373 -0.000001229 -0.000000857 37 1 -0.000000623 -0.000001049 -0.000000529 38 1 -0.000000691 -0.000000855 -0.000000305 39 1 0.000000240 0.000000243 0.000000090 40 1 0.000000281 0.000000053 -0.000000106 41 1 0.000000599 0.000000824 0.000000369 42 1 0.000000791 0.000000929 0.000000344 43 1 0.000000352 0.000000245 0.000000008 44 1 -0.000000494 -0.000000215 0.000000089 45 1 -0.000000537 -0.000000247 0.000000093 46 1 0.000000876 0.000000065 -0.000000453 47 1 0.000000873 -0.000000371 -0.000000821 48 1 0.000000908 0.000000019 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000018 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 30 DE= -2.59D-11 DEPred=-3.72D-11 R= 6.97D-01 Trust test= 6.97D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00235 0.00249 0.00305 0.00331 0.00775 Eigenvalues --- 0.00954 0.01121 0.01312 0.01473 0.01619 Eigenvalues --- 0.01793 0.01874 0.01995 0.02052 0.02068 Eigenvalues --- 0.02129 0.02138 0.02170 0.02174 0.02177 Eigenvalues --- 0.02185 0.02203 0.02206 0.02212 0.02228 Eigenvalues --- 0.02233 0.02255 0.02262 0.02265 0.02294 Eigenvalues --- 0.02349 0.02483 0.02510 0.03117 0.04150 Eigenvalues --- 0.04365 0.04614 0.04857 0.05095 0.05417 Eigenvalues --- 0.05517 0.05616 0.05957 0.06491 0.06540 Eigenvalues --- 0.06986 0.08256 0.08472 0.09540 0.12692 Eigenvalues --- 0.14770 0.15534 0.15728 0.15909 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16029 0.16157 0.16757 0.17827 Eigenvalues --- 0.19006 0.19238 0.20582 0.21964 0.22052 Eigenvalues --- 0.22355 0.22941 0.23205 0.23486 0.23652 Eigenvalues --- 0.24063 0.24514 0.24761 0.24888 0.24993 Eigenvalues --- 0.24996 0.25108 0.25605 0.25806 0.26590 Eigenvalues --- 0.27019 0.28829 0.29355 0.29864 0.30167 Eigenvalues --- 0.32068 0.33456 0.33987 0.34448 0.34488 Eigenvalues --- 0.34558 0.34683 0.34775 0.34824 0.35353 Eigenvalues --- 0.35415 0.35429 0.35451 0.35481 0.35533 Eigenvalues --- 0.35664 0.35872 0.35954 0.36186 0.36510 Eigenvalues --- 0.38145 0.39609 0.40940 0.41776 0.42309 Eigenvalues --- 0.42975 0.43282 0.45397 0.45754 0.46319 Eigenvalues --- 0.46626 0.46800 0.46861 0.47243 0.47643 Eigenvalues --- 0.47686 0.48085 0.49239 0.51003 0.52137 Eigenvalues --- 0.52783 0.53439 0.54053 0.56037 0.59109 Eigenvalues --- 0.63563 0.66100 1.26617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.04450745D-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= 2.34672810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002230 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 -0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 -0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 -0.00000 0.00000 -0.00000 -0.00000 3.11733 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 -0.00000 0.00000 -0.00000 -0.00000 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00000 -0.00000 -0.87695 D7 -2.97333 0.00000 0.00000 -0.00000 -0.00000 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11116 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 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0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.599626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975955 6.687831 2 9 0 -2.023072 10.801317 2.789516 3 9 0 2.366672 9.389045 -0.064360 4 8 0 1.086725 8.436989 4.451641 5 7 0 1.114478 11.198072 5.101789 6 7 0 2.091500 10.926225 5.993000 7 7 0 2.730218 12.591030 4.598074 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758084 4.204134 11.986497 10 6 0 3.034048 11.786218 5.648967 11 6 0 1.514408 12.187874 4.279503 12 6 0 -0.113711 10.439112 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347736 8.334940 4.370523 15 6 0 -1.352044 7.106944 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180351 7.281621 8.048476 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978135 4.688874 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105092 6.381580 10.065752 22 6 0 0.823493 5.805732 10.917167 23 6 0 2.016633 5.283170 10.397749 24 6 0 2.264244 5.348908 9.020071 25 6 0 1.326479 5.924129 8.176603 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174308 9.306642 1.956443 28 6 0 1.280402 9.737403 0.642397 29 6 0 0.304992 10.513589 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973750 11.838072 6.182005 33 1 0 0.894736 12.578357 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961763 4.133343 36 1 0 -2.730404 7.073613 8.954849 37 1 0 -1.012248 6.804121 10.485756 38 1 0 0.637287 5.764822 11.985026 39 1 0 3.188333 4.946646 8.618768 40 1 0 1.513950 5.969553 7.109694 41 1 0 1.956501 8.704823 2.401813 42 1 0 0.423439 10.832038 -0.994594 43 1 0 -1.610088 11.470840 0.359342 44 1 0 -0.937204 11.094422 4.812067 45 1 0 -0.271814 10.114799 6.132281 46 1 0 -0.462543 6.499244 3.630763 47 1 0 -2.238543 6.494192 3.634459 48 1 0 -1.357622 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432464 3.917683 5.615128 2.836730 0.000000 6 N 5.892395 5.216091 6.255418 3.095425 1.350085 7 N 7.619866 5.391449 5.667730 4.469739 2.191958 8 N 2.556675 5.269120 7.423805 2.780961 4.364279 9 N 9.351799 12.709407 13.192516 9.045843 10.163810 10 C 7.179463 5.892449 6.231688 4.054996 2.080882 11 C 6.601107 4.081221 5.237265 3.779111 1.347518 12 C 4.085591 3.020716 5.826395 2.423343 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718240 3.812573 5.602845 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253720 17 C 1.715735 6.330059 9.535972 4.994585 5.905713 18 C 2.544209 6.351226 8.793633 4.094435 5.323419 19 C 8.192200 11.590941 12.288603 8.010111 9.161407 20 C 3.984201 7.639253 9.498605 4.775619 6.034151 21 C 4.702319 8.726759 10.852356 6.096177 7.023309 22 C 6.076495 9.955778 11.653989 6.985401 7.936034 23 C 6.767349 10.230071 11.244397 6.794667 7.990441 24 C 6.296806 9.323607 9.942841 5.638559 7.133556 25 C 4.981338 8.001697 9.000062 4.499699 6.108511 26 C 5.261464 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917098 2.344368 3.608288 4.794485 4.743187 31 C 5.596701 1.356071 4.067210 3.683607 3.709830 32 H 7.954267 6.967476 6.899095 4.785022 3.122804 33 H 6.805599 3.486275 4.993078 4.257190 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829375 37 H 4.426879 8.731062 11.375583 6.594126 7.267522 38 H 6.775035 10.816709 12.700924 8.005895 8.782191 39 H 7.122250 9.768116 9.788092 5.827881 7.466615 40 H 4.922786 7.383793 7.992941 3.651850 5.615040 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354623 2.554323 4.508660 5.764023 5.476172 44 H 4.164295 2.314246 6.132165 3.359784 2.074627 45 H 3.481097 3.835660 6.773971 2.735913 2.038921 46 H 4.215618 4.653040 5.478078 2.613222 5.170096 47 H 3.470081 4.394506 6.577951 3.936960 5.960058 48 H 4.611223 3.475401 4.884446 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406664 0.000000 9 N 9.158932 11.224319 7.634765 0.000000 10 C 1.321493 1.358091 5.699098 9.908406 0.000000 11 C 2.204736 1.319930 5.655033 11.321304 2.084722 12 C 2.427756 3.601762 3.378369 10.062861 3.467303 13 C 3.305711 4.411513 2.978561 10.030035 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932296 3.173272 10.363447 6.779836 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979702 8.013039 2.306442 7.761697 7.296506 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220283 10.347232 6.488971 1.162684 9.055905 20 C 5.585041 7.826862 2.462587 5.394848 6.797292 21 C 6.485840 8.745956 3.731878 4.832666 7.653254 22 C 7.216281 9.466087 4.877219 3.510043 8.270834 23 C 7.159015 9.356829 5.091051 2.592507 8.116385 24 C 6.348186 8.498207 4.251779 3.513082 7.307250 25 C 5.511293 7.695708 2.870737 4.835946 6.608240 26 C 4.061642 4.396076 4.436532 11.371205 4.692274 27 C 4.445007 4.492914 5.196915 11.546145 4.820962 28 C 5.540769 5.088470 6.546516 12.862526 5.686709 29 C 6.233798 5.569522 7.218165 13.948926 6.370598 30 C 5.967480 5.487224 6.696535 13.814740 6.273238 31 C 4.950141 4.922774 5.370145 12.591620 5.485173 32 H 2.100013 2.149920 6.310256 9.592479 1.081600 33 H 3.233526 2.147043 6.159784 12.272524 3.144870 34 H 3.195936 4.960895 1.948205 8.181633 4.320568 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845870 8.901785 3.349730 7.715262 8.146559 37 H 6.841773 9.064170 4.071615 5.636331 8.036687 38 H 8.041095 10.273487 5.836193 3.489287 9.063516 39 H 6.622165 8.649419 4.892462 3.495360 7.458101 40 H 5.113626 7.185506 2.522721 5.651199 6.186923 41 H 4.224864 4.530430 4.941352 10.740953 4.604358 42 H 7.184551 6.300255 8.291609 14.951846 7.201573 43 H 6.762873 6.169273 7.455340 14.724572 7.046105 44 H 3.255140 3.966814 4.099973 10.999738 4.117017 45 H 2.502611 4.183026 2.764901 9.243802 3.735768 46 H 5.630405 6.945449 2.992433 9.638439 6.652172 47 H 6.629850 7.923924 3.467627 10.533776 7.737184 48 H 6.094500 6.953717 4.181371 11.328568 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969357 2.523794 1.504031 2.481515 17 C 7.206089 4.787703 4.820756 3.915364 4.675142 18 C 6.660402 4.388101 4.276860 3.672043 4.348348 19 C 10.358174 8.983867 8.944989 8.925042 9.262460 20 C 7.370168 5.371395 5.292236 4.935459 5.478754 21 C 8.355627 6.411072 6.535335 6.147798 6.770606 22 C 9.234050 7.494130 7.604143 7.346407 7.885147 23 C 9.239052 7.691969 7.643399 7.547168 7.933274 24 C 8.355040 6.849499 6.613081 6.601598 6.869287 25 C 7.379512 5.649072 5.356430 5.239245 5.559543 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667925 28 C 4.391822 4.724888 3.809145 4.772099 4.662098 29 C 4.720397 5.084929 4.352898 5.125935 5.100760 30 C 4.405555 4.397897 3.851229 4.424035 4.641585 31 C 3.710745 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332834 2.645472 1.924003 2.496190 3.096277 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126067 5.746097 5.880046 4.951643 5.674294 37 H 8.595718 6.557795 6.822911 6.312848 7.049852 38 H 10.069758 8.353931 8.565227 8.278073 8.865379 39 H 8.606196 7.310122 6.956992 7.078422 7.210530 40 H 6.832093 5.163024 4.640583 4.613823 4.785024 41 H 3.981558 3.819017 2.722644 3.864015 3.820951 42 H 5.553792 6.132876 5.436723 6.177139 6.065355 43 H 5.064018 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220068 2.781305 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543670 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314054 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130566 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217203 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732516 7.881492 6.995811 8.833139 7.081979 33 H 5.738243 7.638317 7.222412 11.280747 8.078415 34 H 2.456342 4.208236 3.193653 7.119451 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744596 2.729524 4.584515 2.162162 38 H 6.867996 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878810 44 H 3.395147 5.153369 5.022546 9.905022 6.144474 45 H 2.546482 3.916786 3.536382 8.150687 4.488624 46 H 2.767613 4.804079 4.193189 8.574687 5.087844 47 H 2.691683 4.484081 4.393338 9.424753 5.576532 48 H 3.436137 5.708148 5.405112 10.243408 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045133 9.089736 9.051076 7.944759 6.731763 27 C 8.715145 9.626735 9.389009 8.169851 7.082016 28 C 10.098552 11.010799 10.749377 9.508536 8.444373 29 C 10.856272 11.868252 11.733482 10.547275 9.401760 30 C 10.335029 11.446583 11.474312 10.382458 9.148600 31 C 8.979829 10.114781 10.203106 9.163141 7.898180 32 H 7.841795 8.290658 8.035517 7.286033 6.779468 33 H 9.094838 10.055945 10.113115 9.207930 8.153741 34 H 5.126632 6.019102 5.867295 4.751562 3.563626 35 H 6.803735 8.074426 8.405833 7.547950 6.172322 36 H 2.933475 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269437 9.066404 8.697489 7.426858 6.440294 42 H 11.933867 12.934986 12.771597 11.564896 10.440973 43 H 11.062548 12.226342 12.337341 11.291445 10.024919 44 H 7.106652 8.266955 8.584617 7.808169 6.570867 45 H 5.425579 6.531684 6.839287 6.122470 4.929047 46 H 6.445983 7.431456 7.308710 6.148437 4.918945 47 H 6.776860 7.930188 8.081782 7.112776 5.802192 48 H 7.834091 8.936223 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508010 7.280133 7.282971 33 H 3.139219 3.621661 4.036804 4.063080 3.627602 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302256 8.319309 9.606206 10.030537 9.211750 37 H 8.342894 9.153843 10.523883 11.167570 10.521973 38 H 10.066871 10.649195 12.035374 12.863340 12.395636 39 H 8.171900 8.212943 9.498107 10.629508 10.606105 40 H 5.914407 6.148782 7.488469 8.494813 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970037 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738550 5.443707 5.226121 47 H 4.009955 4.730028 5.643919 5.965030 5.411110 48 H 2.667389 3.193271 3.931820 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951176 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851833 8.679540 8.565716 5.249572 5.203898 37 H 9.143914 8.289941 9.273603 5.652640 6.815314 38 H 11.048054 9.038330 10.897431 7.041302 8.943660 39 H 9.463316 7.351628 9.479823 5.038513 8.087408 40 H 7.142079 6.430454 7.563311 2.781869 5.629949 41 H 3.369128 5.308144 4.159716 3.167093 4.521331 42 H 3.390762 8.069721 4.830285 6.932729 6.061383 43 H 2.135737 8.075736 4.155200 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635793 2.575766 45 H 4.102272 4.582244 3.800278 2.549820 3.015032 46 H 4.249163 7.395446 6.230513 2.672559 3.062344 47 H 4.431902 8.581354 6.845223 3.908536 2.517635 48 H 3.069274 7.893228 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819086 10.110485 7.368299 5.462755 42 H 11.093418 12.250868 13.935313 11.605999 9.513804 43 H 9.719746 11.166018 13.144043 11.567544 9.251542 44 H 6.045256 7.113583 9.073864 8.325033 6.127930 45 H 4.822901 5.519201 7.348700 6.698137 4.618154 46 H 5.815410 6.883753 8.458292 6.373354 4.036094 47 H 5.374404 6.967075 8.861961 7.529224 5.141372 48 H 6.704209 8.114515 9.926687 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496665 6.399375 6.061008 4.768275 4.400705 47 H 4.899459 6.879767 5.990690 4.923654 4.818291 48 H 3.557226 5.138036 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822990846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000008 -0.000008 0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3137 1507. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000984 -0.000000823 2 9 0.000000026 -0.000000211 -0.000000202 3 9 0.000000961 0.000001275 0.000000533 4 8 0.000000245 0.000000345 0.000000104 5 7 -0.000000680 0.000000311 0.000000413 6 7 -0.000000586 0.000000270 0.000000855 7 7 -0.000000946 0.000000610 0.000001147 8 7 0.000000087 -0.000000300 -0.000000478 9 7 -0.000000329 -0.000000078 0.000000096 10 6 -0.000000803 0.000000748 0.000000906 11 6 -0.000000442 0.000000554 0.000000737 12 6 -0.000000483 -0.000000154 0.000000170 13 6 0.000000109 0.000000094 -0.000000018 14 6 0.000000230 -0.000000301 -0.000000266 15 6 0.000000746 -0.000000113 -0.000000541 16 6 -0.000000098 -0.000000412 -0.000000589 17 6 -0.000000392 -0.000000911 -0.000000715 18 6 -0.000000127 -0.000000682 -0.000000316 19 6 -0.000000362 -0.000000125 -0.000000050 20 6 -0.000000086 -0.000000527 -0.000000346 21 6 -0.000000470 -0.000000745 -0.000000335 22 6 -0.000000328 -0.000000702 -0.000000283 23 6 -0.000000236 -0.000000291 -0.000000142 24 6 -0.000000017 -0.000000045 0.000000046 25 6 0.000000173 -0.000000207 -0.000000110 26 6 0.000000301 0.000000337 0.000000089 27 6 0.000000543 0.000000707 0.000000278 28 6 0.000000708 0.000000895 0.000000414 29 6 0.000000642 0.000000772 0.000000259 30 6 0.000000410 0.000000373 0.000000095 31 6 0.000000235 0.000000168 0.000000042 32 1 -0.000000995 0.000000775 0.000001227 33 1 -0.000000572 0.000000377 0.000000714 34 1 0.000000144 0.000000160 0.000000088 35 1 0.000000209 -0.000000453 -0.000000463 36 1 -0.000000368 -0.000001250 -0.000000809 37 1 -0.000000652 -0.000000983 -0.000000510 38 1 -0.000000694 -0.000000809 -0.000000322 39 1 0.000000160 0.000000233 0.000000098 40 1 0.000000252 0.000000034 -0.000000146 41 1 0.000000599 0.000000830 0.000000367 42 1 0.000000790 0.000000928 0.000000343 43 1 0.000000350 0.000000240 0.000000002 44 1 -0.000000479 -0.000000214 0.000000097 45 1 -0.000000521 -0.000000232 0.000000143 46 1 0.000000877 0.000000051 -0.000000462 47 1 0.000000898 -0.000000364 -0.000000836 48 1 0.000000913 0.000000005 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000053 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 DE= -1.36D-12 DEPred=-4.60D-12 R= 2.97D-01 Trust test= 2.97D-01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00295 0.00309 0.00351 0.00768 Eigenvalues --- 0.00956 0.01117 0.01290 0.01456 0.01618 Eigenvalues --- 0.01793 0.01875 0.01999 0.02051 0.02068 Eigenvalues --- 0.02129 0.02138 0.02170 0.02174 0.02177 Eigenvalues --- 0.02184 0.02203 0.02205 0.02211 0.02228 Eigenvalues --- 0.02233 0.02255 0.02262 0.02267 0.02295 Eigenvalues --- 0.02349 0.02479 0.02506 0.03118 0.04150 Eigenvalues --- 0.04342 0.04613 0.04866 0.05094 0.05403 Eigenvalues --- 0.05519 0.05616 0.05958 0.06491 0.06536 Eigenvalues --- 0.06998 0.08239 0.08449 0.09506 0.12689 Eigenvalues --- 0.14883 0.15433 0.15698 0.15905 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16027 0.16156 0.16814 0.17774 Eigenvalues --- 0.19008 0.19123 0.20588 0.21839 0.22047 Eigenvalues --- 0.22362 0.22943 0.23195 0.23458 0.23660 Eigenvalues --- 0.24052 0.24478 0.24740 0.24884 0.24992 Eigenvalues --- 0.24997 0.25102 0.25621 0.25791 0.26457 Eigenvalues --- 0.26992 0.28829 0.29346 0.29833 0.30157 Eigenvalues --- 0.32008 0.33454 0.33985 0.34437 0.34489 Eigenvalues --- 0.34558 0.34684 0.34769 0.34810 0.35353 Eigenvalues --- 0.35413 0.35427 0.35451 0.35477 0.35535 Eigenvalues --- 0.35662 0.35872 0.35955 0.36180 0.36501 Eigenvalues --- 0.38049 0.39537 0.40966 0.41800 0.42309 Eigenvalues --- 0.42964 0.43188 0.45397 0.45605 0.46245 Eigenvalues --- 0.46605 0.46799 0.46847 0.47199 0.47630 Eigenvalues --- 0.47680 0.48083 0.49223 0.50993 0.52079 Eigenvalues --- 0.52674 0.53432 0.54052 0.55984 0.59058 Eigenvalues --- 0.63528 0.66066 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.08665743D-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= 2.42068287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004692 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.807253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975984 6.687839 2 9 0 -2.023080 10.801297 2.789505 3 9 0 2.366694 9.389068 -0.064347 4 8 0 1.086733 8.437002 4.451648 5 7 0 1.114455 11.198088 5.101790 6 7 0 2.091476 10.926257 5.993006 7 7 0 2.730179 12.591067 4.598080 8 7 0 -0.482869 7.381281 6.490168 9 7 0 3.758067 4.204083 11.986486 10 6 0 3.034015 11.786262 5.648977 11 6 0 1.514377 12.187893 4.279504 12 6 0 -0.113725 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347728 8.334930 4.370519 15 6 0 -1.352019 7.106930 3.450614 16 6 0 -1.466688 7.890380 5.802417 17 6 0 -2.180337 7.281651 8.048486 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978123 4.688834 11.273368 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105053 6.381646 10.065759 22 6 0 0.823528 5.805786 10.917172 23 6 0 2.016626 5.283143 10.397742 24 6 0 2.264203 5.348811 9.020055 25 6 0 1.326444 5.924045 8.176589 26 6 0 0.056272 9.652058 2.717140 27 6 0 1.174321 9.306654 1.956449 28 6 0 1.280416 9.737415 0.642404 29 6 0 0.305001 10.513591 0.034951 30 6 0 -0.814913 10.866127 0.781473 31 6 0 -0.918333 10.434423 2.093899 32 1 0 3.973714 11.838129 6.182019 33 1 0 0.894704 12.578366 3.484230 34 1 0 0.938640 8.021956 5.322109 35 1 0 -2.212215 8.961744 4.133331 36 1 0 -2.730385 7.073656 8.954865 37 1 0 -1.012175 6.804252 10.485770 38 1 0 0.637350 5.764930 11.985038 39 1 0 3.188261 4.946486 8.618743 40 1 0 1.513887 5.969417 7.109673 41 1 0 1.956517 8.704844 2.401824 42 1 0 0.423451 10.832040 -0.994593 43 1 0 -1.610090 11.470821 0.359332 44 1 0 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6.330048 9.535971 4.994579 5.905688 18 C 2.544208 6.351223 8.793632 4.094433 5.323415 19 C 8.192198 11.590952 12.288606 8.010118 9.161443 20 C 3.984200 7.639255 9.498604 4.775619 6.034161 21 C 4.702320 8.726741 10.852335 6.096153 7.023269 22 C 6.076496 9.955766 11.653971 6.985383 7.936009 23 C 6.767347 10.230079 11.244398 6.794672 7.990470 24 C 6.296803 9.323634 9.942864 5.638590 7.133636 25 C 4.981335 8.001723 9.000085 4.499733 6.108589 26 C 5.261455 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833945 3.618052 2.350530 4.942726 5.176544 30 C 6.917089 2.344368 3.608288 4.794485 4.743184 31 C 5.596689 1.356071 4.067210 3.683607 3.709828 32 H 7.954235 6.967475 6.899095 4.785030 3.122805 33 H 6.805564 3.486270 4.993074 4.257191 2.137746 34 H 4.132649 4.786502 5.737791 0.975652 3.188616 35 H 2.838790 2.285956 6.226517 3.355553 4.123819 36 H 2.450926 7.239285 10.615438 6.058718 6.829343 37 H 4.426882 8.731024 11.375544 6.594082 7.267434 38 H 6.775037 10.816686 12.700893 8.005865 8.782138 39 H 7.122245 9.768157 9.788134 5.827933 7.466737 40 H 4.922780 7.383837 7.992988 3.651921 5.615171 41 H 6.564184 4.514709 2.591990 2.242775 3.770298 42 H 8.867639 4.506202 2.593014 5.986459 6.146329 43 H 7.354612 2.554323 4.508660 5.764023 5.476170 44 H 4.164255 2.314247 6.132167 3.359783 2.074628 45 H 3.481060 3.835663 6.773969 2.735911 2.038921 46 H 4.215638 4.653043 5.478087 2.613222 5.170098 47 H 3.470114 4.394506 6.577956 3.936961 5.960059 48 H 4.611241 3.475405 4.884450 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409226 6.406679 0.000000 9 N 9.158982 11.224375 7.634765 0.000000 10 C 1.321493 1.358091 5.699116 9.908467 0.000000 11 C 2.204736 1.319930 5.655046 11.321349 2.084722 12 C 2.427756 3.601762 3.378379 10.062886 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294138 14 C 4.601691 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932300 3.173260 10.363426 6.779841 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979676 8.013012 2.306443 7.761695 7.296480 18 C 5.196121 7.335220 1.378391 6.864398 6.497903 19 C 8.220329 10.347282 6.488971 1.162684 9.055959 20 C 5.585056 7.826875 2.462587 5.394847 6.797308 21 C 6.485796 8.745911 3.731872 4.832666 7.653208 22 C 7.216254 9.466060 4.877215 3.510043 8.270806 23 C 7.159053 9.356869 5.091051 2.592506 8.116429 24 C 6.348288 8.498309 4.251784 3.513082 7.307363 25 C 5.511391 7.695803 2.870743 4.835946 6.608344 26 C 4.061642 4.396077 4.436535 11.371213 4.692275 27 C 4.445006 4.492915 5.196916 11.546151 4.820963 28 C 5.540767 5.088468 6.546517 12.862531 5.686708 29 C 6.233795 5.569519 7.218166 13.948933 6.370596 30 C 5.967478 5.487220 6.696536 13.814749 6.273236 31 C 4.950141 4.922772 5.370147 12.591629 5.485171 32 H 2.100013 2.149920 6.310275 9.592549 1.081600 33 H 3.233526 2.147043 6.159794 12.272564 3.144870 34 H 3.195950 4.960908 1.948207 8.181640 4.320583 35 H 5.083253 6.149409 3.323128 10.952243 6.148009 36 H 6.845837 8.901750 3.349730 7.715256 8.146524 37 H 6.841674 9.064068 4.071605 5.636332 8.036582 38 H 8.041034 10.273423 5.836187 3.489287 9.063449 39 H 6.622318 8.649577 4.892469 3.495359 7.458273 40 H 5.113787 7.185660 2.522733 5.651199 6.187092 41 H 4.224864 4.530433 4.941353 10.740957 4.604361 42 H 7.184548 6.300251 8.291610 14.951852 7.201569 43 H 6.762871 6.169268 7.455341 14.724581 7.046102 44 H 3.255139 3.966814 4.099979 10.999762 4.117016 45 H 2.502610 4.183025 2.764913 9.243827 3.735767 46 H 5.630409 6.945455 2.992416 9.638411 6.652179 47 H 6.629853 7.923927 3.467614 10.533750 7.737188 48 H 6.094502 6.953720 4.181360 11.328546 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969351 2.523792 1.504031 2.481516 17 C 7.206063 4.787678 4.820746 3.915364 4.675154 18 C 6.660398 4.388096 4.276857 3.672041 4.348345 19 C 10.358213 8.983889 8.944998 8.925040 9.262440 20 C 7.370178 5.371399 5.292237 4.935458 5.478745 21 C 8.355586 6.411038 6.535313 6.147790 6.770606 22 C 9.234025 7.494109 7.604127 7.346400 7.885143 23 C 9.239084 7.691987 7.643406 7.547166 7.933257 24 C 8.355125 6.849554 6.613111 6.601601 6.869259 25 C 7.379593 5.649128 5.356462 5.239250 5.559517 26 C 3.316250 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623908 3.667929 28 C 4.391819 4.724888 3.809145 4.772101 4.662104 29 C 4.720393 5.084928 4.352898 5.125936 5.100765 30 C 4.405551 4.397897 3.851229 4.424036 4.641590 31 C 3.710742 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221419 6.623570 7.629433 33 H 1.081168 2.865434 3.577862 4.880651 5.914855 34 H 4.332844 2.645477 1.924004 2.496188 3.096269 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126034 5.746068 5.880036 4.951644 5.674308 37 H 8.595626 6.557723 6.822868 6.312834 7.049860 38 H 10.069702 8.353889 8.565200 8.278064 8.865379 39 H 8.606327 7.310206 6.957040 7.078429 7.210494 40 H 6.832226 5.163120 4.640643 4.613833 4.784983 41 H 3.981558 3.819016 2.722644 3.864017 3.820955 42 H 5.553788 6.132875 5.436723 6.177140 6.065361 43 H 5.064013 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503319 3.718857 1.402549 22 C 5.979243 4.408032 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248559 5.763372 10.314061 6.775111 27 C 4.875677 7.243429 6.564561 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991055 8.560669 12.937364 9.560425 30 C 5.872798 8.217196 7.969605 12.752487 9.104712 31 C 4.530557 6.854905 6.616138 11.508989 7.774888 32 H 6.732517 7.881467 6.995813 8.833202 7.081997 33 H 5.738238 7.638291 7.222407 11.280781 8.078422 34 H 2.456341 4.208230 3.193650 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829084 2.744606 2.729523 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672765 3.408477 39 H 6.186013 5.882179 4.633841 2.675365 3.408082 40 H 3.779265 4.031206 2.684853 4.595676 2.150788 41 H 4.893436 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057944 9.637376 13.955938 10.631109 43 H 6.516694 8.774817 8.669026 13.644165 9.878810 44 H 3.395138 5.153341 5.022538 9.905042 6.144476 45 H 2.546477 3.916758 3.536375 8.150709 4.488630 46 H 2.767613 4.804090 4.193184 8.574661 5.087830 47 H 2.691685 4.484102 4.393338 9.424729 5.576523 48 H 3.436137 5.708159 5.405109 10.243388 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045112 9.089721 9.051081 7.944786 6.731791 27 C 8.715124 9.626718 9.389012 8.169877 7.082042 28 C 10.098531 11.010782 10.749380 9.508560 8.444398 29 C 10.856253 11.868236 11.733486 10.547299 9.401784 30 C 10.335010 11.446569 11.474317 10.382483 9.148624 31 C 8.979810 10.114767 10.203112 9.163166 7.898206 32 H 7.841746 8.290628 8.035569 7.286160 6.779582 33 H 9.094800 10.055921 10.113142 9.208005 8.153810 34 H 5.126610 6.019086 5.867300 4.751592 3.563661 35 H 6.803730 8.074422 8.405834 7.547958 6.172330 36 H 2.933485 4.253051 5.274651 5.284434 4.287794 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269414 9.066386 8.697492 7.426884 6.440322 42 H 11.933848 12.934970 12.771600 11.564919 10.440996 43 H 11.062530 12.226329 12.337347 11.291469 10.024942 44 H 7.106618 8.266934 8.584633 7.808219 6.570917 45 H 5.425543 6.531661 6.839305 6.122527 4.929107 46 H 6.445980 7.431447 7.308687 6.148401 4.918909 47 H 6.776871 7.930191 8.081760 7.112734 5.802150 48 H 7.834088 8.936216 8.936423 7.821867 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508009 7.280131 7.282969 33 H 3.139216 3.621658 4.036800 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100497 36 H 7.302248 8.319304 9.606203 10.030532 9.211742 37 H 8.342853 9.153802 10.523843 11.167531 10.521935 38 H 10.066844 10.649166 12.035344 12.863313 12.395610 39 H 8.171945 8.212988 9.498150 10.629550 10.606147 40 H 5.914460 6.148835 7.488517 8.494857 8.333498 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913800 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655703 4.738559 5.443715 5.226127 47 H 4.009957 4.730032 5.643924 5.965034 5.411113 48 H 2.667392 3.193273 3.931825 4.240543 3.853232 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951192 4.913309 0.000000 35 H 2.828816 7.122951 4.811885 3.496324 0.000000 36 H 7.851824 8.679505 8.565684 5.249565 5.203898 37 H 9.143875 8.289830 9.273518 5.652599 6.815302 38 H 11.048029 9.038258 10.897379 7.041276 8.943653 39 H 9.463359 7.351824 9.479938 5.038562 8.087419 40 H 7.142126 6.430636 7.563427 2.781943 5.629961 41 H 3.369128 5.308148 4.159715 3.167092 4.521331 42 H 3.390762 8.069718 4.830279 6.932728 6.061382 43 H 2.135737 8.075733 4.155194 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635797 2.575764 45 H 4.102274 4.582242 3.800278 2.549824 3.015036 46 H 4.249168 7.395454 6.230515 2.672549 3.062344 47 H 4.431904 8.581360 6.845221 3.908530 2.517634 48 H 3.069278 7.893232 5.738729 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.715543 2.459457 0.000000 39 H 6.298269 4.957898 4.302202 0.000000 40 H 4.757933 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819045 10.110454 7.368346 5.462812 42 H 11.093414 12.250830 13.935285 11.606039 9.513847 43 H 9.719738 11.165980 13.144018 11.567584 9.251583 44 H 6.045223 7.113512 9.073822 8.325111 6.128014 45 H 4.822868 5.519123 7.348656 6.698222 4.618254 46 H 5.815424 6.883760 8.458289 6.373307 4.036040 47 H 5.374429 6.967105 8.861975 7.529165 5.141304 48 H 6.704223 8.114520 9.926684 8.087030 5.700426 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496673 6.399384 6.061014 4.768275 4.400703 47 H 4.899463 6.879772 5.990693 4.923652 4.818292 48 H 3.557227 5.138042 4.550295 4.421020 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819680610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000018 0.000017 -0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2472 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3054 2482. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000274 -0.000000981 -0.000000678 2 9 0.000000001 -0.000000194 -0.000000159 3 9 0.000000967 0.000001255 0.000000541 4 8 0.000000249 0.000000286 0.000000153 5 7 -0.000000496 0.000000199 0.000000635 6 7 -0.000000800 0.000000410 0.000000620 7 7 -0.000000618 0.000000745 0.000001054 8 7 0.000000067 -0.000000380 -0.000000299 9 7 -0.000000302 -0.000000085 0.000000131 10 6 -0.000000869 0.000000589 0.000001057 11 6 -0.000000862 0.000000337 0.000000813 12 6 -0.000000280 0.000000009 0.000000149 13 6 0.000000030 0.000000073 -0.000000001 14 6 0.000000303 -0.000000249 -0.000000491 15 6 0.000000771 -0.000000092 -0.000000545 16 6 0.000000309 -0.000000541 -0.000000319 17 6 -0.000000186 -0.000001018 -0.000000729 18 6 -0.000000130 -0.000000538 -0.000000510 19 6 -0.000000343 -0.000000137 -0.000000059 20 6 -0.000000226 -0.000000496 -0.000000326 21 6 -0.000000420 -0.000000757 -0.000000421 22 6 -0.000000504 -0.000000670 -0.000000315 23 6 -0.000000215 -0.000000308 -0.000000028 24 6 0.000000083 -0.000000027 0.000000038 25 6 -0.000000027 -0.000000088 -0.000000207 26 6 0.000000294 0.000000307 0.000000131 27 6 0.000000559 0.000000681 0.000000294 28 6 0.000000665 0.000000939 0.000000361 29 6 0.000000682 0.000000741 0.000000277 30 6 0.000000411 0.000000380 0.000000088 31 6 0.000000220 0.000000178 -0.000000018 32 1 -0.000000936 0.000000780 0.000001227 33 1 -0.000000588 0.000000462 0.000000649 34 1 0.000000164 0.000000144 0.000000062 35 1 0.000000145 -0.000000414 -0.000000482 36 1 -0.000000387 -0.000001224 -0.000000881 37 1 -0.000000624 -0.000001082 -0.000000538 38 1 -0.000000705 -0.000000859 -0.000000356 39 1 0.000000216 0.000000276 0.000000083 40 1 0.000000293 0.000000080 -0.000000104 41 1 0.000000595 0.000000814 0.000000355 42 1 0.000000786 0.000000928 0.000000346 43 1 0.000000355 0.000000243 0.000000009 44 1 -0.000000518 -0.000000203 0.000000087 45 1 -0.000000523 -0.000000245 0.000000077 46 1 0.000000887 0.000000067 -0.000000438 47 1 0.000000867 -0.000000369 -0.000000814 48 1 0.000000911 0.000000035 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000048 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 DE= 1.36D-12 DEPred=-2.81D-11 R=-4.86D-02 Trust test=-4.86D-02 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00209 0.00250 0.00307 0.00330 0.00775 Eigenvalues --- 0.00955 0.01121 0.01312 0.01473 0.01621 Eigenvalues --- 0.01793 0.01874 0.01998 0.02053 0.02068 Eigenvalues --- 0.02129 0.02138 0.02170 0.02174 0.02179 Eigenvalues --- 0.02185 0.02203 0.02205 0.02213 0.02229 Eigenvalues --- 0.02233 0.02256 0.02262 0.02269 0.02295 Eigenvalues --- 0.02351 0.02483 0.02509 0.03118 0.04151 Eigenvalues --- 0.04367 0.04614 0.04860 0.05095 0.05412 Eigenvalues --- 0.05519 0.05616 0.05959 0.06494 0.06561 Eigenvalues --- 0.07012 0.08259 0.08471 0.09546 0.12706 Eigenvalues --- 0.14891 0.15545 0.15733 0.15910 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16011 0.16026 0.16165 0.16819 0.17828 Eigenvalues --- 0.18998 0.19225 0.20595 0.21999 0.22055 Eigenvalues --- 0.22367 0.22942 0.23219 0.23493 0.23668 Eigenvalues --- 0.24070 0.24526 0.24781 0.24895 0.24992 Eigenvalues --- 0.24997 0.25119 0.25642 0.25809 0.26622 Eigenvalues --- 0.27030 0.28861 0.29360 0.29843 0.30171 Eigenvalues --- 0.32099 0.33455 0.34001 0.34439 0.34490 Eigenvalues --- 0.34561 0.34686 0.34779 0.34832 0.35352 Eigenvalues --- 0.35414 0.35433 0.35452 0.35482 0.35536 Eigenvalues --- 0.35665 0.35877 0.35956 0.36184 0.36504 Eigenvalues --- 0.38146 0.39618 0.40977 0.41797 0.42318 Eigenvalues --- 0.42976 0.43334 0.45399 0.45816 0.46242 Eigenvalues --- 0.46598 0.46799 0.46847 0.47254 0.47651 Eigenvalues --- 0.47681 0.48088 0.49286 0.51086 0.52155 Eigenvalues --- 0.52836 0.53435 0.54049 0.56046 0.59104 Eigenvalues --- 0.63623 0.66122 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.55633240D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51396 0.48604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002291 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 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-0.00097 D115 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D117 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.169453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961554 7.975970 6.687835 2 9 0 -2.023076 10.801306 2.789510 3 9 0 2.366684 9.389057 -0.064353 4 8 0 1.086729 8.436995 4.451645 5 7 0 1.114466 11.198080 5.101789 6 7 0 2.091487 10.926241 5.993003 7 7 0 2.730199 12.591048 4.598077 8 7 0 -0.482871 7.381288 6.490170 9 7 0 3.758076 4.204109 11.986491 10 6 0 3.034031 11.786240 5.648972 11 6 0 1.514392 12.187883 4.279504 12 6 0 -0.113719 10.439113 5.102063 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347732 8.334935 4.370520 15 6 0 -1.352032 7.106937 3.450613 16 6 0 -1.466691 7.890382 5.802418 17 6 0 -2.180344 7.281637 8.048481 18 6 0 -0.859627 7.036329 7.770413 19 6 0 2.978129 4.688855 11.273372 20 6 0 0.127340 6.443666 8.683989 21 6 0 -0.105072 6.381614 10.065756 22 6 0 0.823511 5.805760 10.917170 23 6 0 2.016630 5.283157 10.397745 24 6 0 2.264223 5.348859 9.020063 25 6 0 1.326461 5.924086 8.176596 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174315 9.306648 1.956446 28 6 0 1.280409 9.737410 0.642401 29 6 0 0.304997 10.513590 0.034951 30 6 0 -0.814914 10.866132 0.781476 31 6 0 -0.918333 10.434427 2.093901 32 1 0 3.973731 11.838100 6.182013 33 1 0 0.894720 12.578362 3.484232 34 1 0 0.938637 8.021953 5.322107 35 1 0 -2.212217 8.961753 4.133337 36 1 0 -2.730394 7.073635 8.954857 37 1 0 -1.012211 6.804188 10.485763 38 1 0 0.637320 5.764878 11.985032 39 1 0 3.188296 4.946564 8.618755 40 1 0 1.513917 5.969483 7.109683 41 1 0 1.956509 8.704834 2.401819 42 1 0 0.423446 10.832040 -0.994593 43 1 0 -1.610089 11.470831 0.359337 44 1 0 -0.937215 11.094418 4.812065 45 1 0 -0.271820 10.114799 6.132280 46 1 0 -0.462528 6.499241 3.630768 47 1 0 -2.238528 6.494181 3.634457 48 1 0 -1.357606 7.412356 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905120 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647762 4.245414 4.789462 0.000000 5 N 5.432447 3.917682 5.615126 2.836731 0.000000 6 N 5.892378 5.216091 6.255416 3.095427 1.350085 7 N 7.619848 5.391448 5.667728 4.469741 2.191958 8 N 2.556675 5.269122 7.423805 2.780962 4.364286 9 N 9.351797 12.709413 13.192517 9.045846 10.163829 10 C 7.179446 5.892449 6.231687 4.054999 2.080883 11 C 6.601089 4.081220 5.237263 3.779112 1.347518 12 C 4.085574 3.020717 5.826394 2.423343 1.443769 13 C 4.035296 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718250 3.812574 5.602848 2.952740 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330054 9.535972 4.994582 5.905700 18 C 2.544208 6.351225 8.793632 4.094434 5.323417 19 C 8.192199 11.590946 12.288604 8.010114 9.161424 20 C 3.984201 7.639254 9.498605 4.775619 6.034155 21 C 4.702320 8.726750 10.852345 6.096165 7.023288 22 C 6.076496 9.955772 11.653979 6.985392 7.936020 23 C 6.767348 10.230075 11.244397 6.794669 7.990455 24 C 6.296804 9.323621 9.942852 5.638575 7.133596 25 C 4.981336 8.001710 9.000074 4.499716 6.108550 26 C 5.261459 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670733 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833948 3.618052 2.350530 4.942726 5.176545 30 C 6.917093 2.344368 3.608288 4.794485 4.743185 31 C 5.596695 1.356071 4.067210 3.683607 3.709829 32 H 7.954250 6.967476 6.899094 4.785026 3.122804 33 H 6.805581 3.486273 4.993075 4.257190 2.137746 34 H 4.132653 4.786502 5.737791 0.975652 3.188611 35 H 2.838791 2.285957 6.226518 3.355553 4.123819 36 H 2.450925 7.239291 10.615439 6.058721 6.829358 37 H 4.426881 8.731043 11.375563 6.594103 7.267476 38 H 6.775036 10.816697 12.700908 8.005879 8.782163 39 H 7.122247 9.768137 9.788112 5.827907 7.466677 40 H 4.922783 7.383815 7.992965 3.651886 5.615107 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354618 2.554323 4.508660 5.764023 5.476171 44 H 4.164275 2.314247 6.132166 3.359784 2.074628 45 H 3.481078 3.835661 6.773970 2.735912 2.038921 46 H 4.215628 4.653041 5.478083 2.613222 5.170097 47 H 3.470098 4.394506 6.577954 3.936960 5.960059 48 H 4.611232 3.475403 4.884448 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406671 0.000000 9 N 9.158955 11.224345 7.634765 0.000000 10 C 1.321493 1.358091 5.699107 9.908435 0.000000 11 C 2.204736 1.319930 5.655039 11.321326 2.084722 12 C 2.427756 3.601762 3.378374 10.062873 3.467303 13 C 3.305712 4.411514 2.978563 10.030040 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932298 3.173266 10.363436 6.779838 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979688 8.013025 2.306443 7.761696 7.296492 18 C 5.196121 7.335221 1.378391 6.864398 6.497903 19 C 8.220305 10.347255 6.488970 1.162684 9.055930 20 C 5.585048 7.826868 2.462587 5.394847 6.797300 21 C 6.485817 8.745932 3.731875 4.832666 7.653230 22 C 7.216266 9.466072 4.877217 3.510043 8.270819 23 C 7.159033 9.356848 5.091051 2.592506 8.116406 24 C 6.348237 8.498258 4.251782 3.513082 7.307307 25 C 5.511342 7.695756 2.870740 4.835946 6.608292 26 C 4.061642 4.396076 4.436533 11.371208 4.692275 27 C 4.445006 4.492914 5.196916 11.546147 4.820962 28 C 5.540768 5.088468 6.546516 12.862528 5.686708 29 C 6.233796 5.569520 7.218166 13.948929 6.370597 30 C 5.967479 5.487222 6.696535 13.814744 6.273237 31 C 4.950141 4.922773 5.370146 12.591624 5.485172 32 H 2.100013 2.149920 6.310265 9.592512 1.081600 33 H 3.233526 2.147043 6.159789 12.272543 3.144870 34 H 3.195944 4.960901 1.948206 8.181636 4.320576 35 H 5.083251 6.149410 3.323127 10.952242 6.148008 36 H 6.845853 8.901767 3.349730 7.715259 8.146541 37 H 6.841721 9.064117 4.071610 5.636331 8.036632 38 H 8.041062 10.273453 5.836190 3.489286 9.063480 39 H 6.622242 8.649499 4.892465 3.495359 7.458188 40 H 5.113708 7.185584 2.522727 5.651199 6.187009 41 H 4.224864 4.530431 4.941353 10.740954 4.604359 42 H 7.184549 6.300253 8.291610 14.951848 7.201571 43 H 6.762872 6.169271 7.455341 14.724576 7.046104 44 H 3.255140 3.966814 4.099976 10.999750 4.117017 45 H 2.502610 4.183026 2.764907 9.243814 3.735767 46 H 5.630407 6.945452 2.992424 9.638425 6.652175 47 H 6.629851 7.923925 3.467620 10.533763 7.737185 48 H 6.094500 6.953718 4.181365 11.328556 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206075 4.787690 4.820751 3.915364 4.675148 18 C 6.660400 4.388098 4.276858 3.672042 4.348346 19 C 10.358193 8.983877 8.944993 8.925040 9.262450 20 C 7.370173 5.371397 5.292236 4.935459 5.478749 21 C 8.355605 6.411054 6.535324 6.147794 6.770606 22 C 9.234036 7.494119 7.604134 7.346403 7.885145 23 C 9.239068 7.691978 7.643402 7.547167 7.933265 24 C 8.355082 6.849527 6.613096 6.601599 6.869272 25 C 7.379553 5.649101 5.356446 5.239247 5.559530 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084928 4.352898 5.125936 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623568 7.629430 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332839 2.645475 1.924004 2.496189 3.096273 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126050 5.746082 5.880041 4.951644 5.674301 37 H 8.595671 6.557758 6.822889 6.312841 7.049856 38 H 10.069728 8.353909 8.565213 8.278068 8.865379 39 H 8.606262 7.310165 6.957016 7.078425 7.210511 40 H 6.832160 5.163073 4.640613 4.613828 4.785003 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553790 6.132875 5.436723 6.177139 6.065358 43 H 5.064016 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722969 3.030873 2.503319 3.718857 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429825 2.802349 24 C 5.543672 4.943053 3.763990 2.454113 2.424421 25 C 4.159897 3.762584 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763373 10.314057 6.775111 27 C 4.875677 7.243431 6.564562 10.553809 7.385978 28 C 6.130567 8.535670 7.917332 11.890656 8.766154 29 C 6.579041 8.991057 8.560670 12.937361 9.560424 30 C 5.872798 8.217200 7.969607 12.752483 9.104711 31 C 4.530558 6.854909 6.616139 11.508984 7.774887 32 H 6.732516 7.881479 6.995811 8.833169 7.081987 33 H 5.738240 7.638304 7.222410 11.280763 8.078418 34 H 2.456341 4.208233 3.193651 7.119454 3.801505 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606809 2.938856 37 H 4.829088 2.744601 2.729524 4.584515 2.162161 38 H 6.867994 5.073088 4.649780 2.672765 3.408477 39 H 6.186010 5.882183 4.633841 2.675365 3.408082 40 H 3.779262 4.031210 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791642 6.922746 42 H 7.643647 10.057946 9.637377 13.955935 10.631109 43 H 6.516695 8.774821 8.669028 13.644160 9.878810 44 H 3.395142 5.153354 5.022542 9.905032 6.144475 45 H 2.546479 3.916771 3.536378 8.150698 4.488627 46 H 2.767613 4.804084 4.193187 8.574673 5.087837 47 H 2.691684 4.484092 4.393338 9.424741 5.576528 48 H 3.436137 5.708154 5.405110 10.243397 6.527926 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045122 9.089728 9.051078 7.944773 6.731777 27 C 8.715134 9.626726 9.389010 8.169864 7.082029 28 C 10.098541 11.010790 10.749378 9.508548 8.444386 29 C 10.856262 11.868244 11.733483 10.547287 9.401772 30 C 10.335020 11.446575 11.474315 10.382471 9.148612 31 C 8.979819 10.114774 10.203109 9.163154 7.898193 32 H 7.841769 8.290641 8.035542 7.286096 6.779526 33 H 9.094818 10.055932 10.113128 9.207968 8.153776 34 H 5.126620 6.019093 5.867297 4.751577 3.563644 35 H 6.803732 8.074424 8.405833 7.547954 6.172326 36 H 2.933480 4.253048 5.274654 5.284440 4.287800 37 H 1.085300 2.133740 3.390451 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269425 9.066394 8.697490 7.426871 6.440308 42 H 11.933857 12.934977 12.771598 11.564907 10.440985 43 H 11.062539 12.226335 12.337343 11.291457 10.024931 44 H 7.106634 8.266944 8.584625 7.808194 6.570893 45 H 5.425560 6.531672 6.839296 6.122499 4.929078 46 H 6.445982 7.431451 7.308698 6.148419 4.918926 47 H 6.776866 7.930190 8.081771 7.112755 5.802170 48 H 7.834089 8.936220 8.936432 7.821879 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280131 7.282970 33 H 3.139217 3.621659 4.036801 4.063077 3.627599 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302252 8.319306 9.606205 10.030535 9.211746 37 H 8.342872 9.153822 10.523862 11.167550 10.521954 38 H 10.066857 10.649180 12.035358 12.863326 12.395622 39 H 8.171922 8.212966 9.498129 10.629529 10.606126 40 H 5.914434 6.148809 7.488493 8.494835 8.333476 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655700 4.738555 5.443711 5.226124 47 H 4.009956 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931823 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951184 4.913306 0.000000 35 H 2.828816 7.122949 4.811887 3.496324 0.000000 36 H 7.851828 8.679522 8.565700 5.249568 5.203898 37 H 9.143894 8.289883 9.273559 5.652619 6.815308 38 H 11.048041 9.038291 10.897404 7.041288 8.943656 39 H 9.463337 7.351727 9.479881 5.038538 8.087413 40 H 7.142103 6.430546 7.563370 2.781907 5.629955 41 H 3.369128 5.308146 4.159715 3.167092 4.521331 42 H 3.390762 8.069719 4.830281 6.932728 6.061383 43 H 2.135737 8.075735 4.155197 6.558952 4.571773 44 H 2.797206 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549822 3.015034 46 H 4.249166 7.395449 6.230514 2.672554 3.062344 47 H 4.431903 8.581357 6.845222 3.908533 2.517635 48 H 3.069276 7.893230 5.738729 3.764920 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.715538 2.459456 0.000000 39 H 6.298277 4.957898 4.302202 0.000000 40 H 4.757941 4.298369 4.957753 2.475319 0.000000 41 H 8.220108 8.819065 10.110468 7.368323 5.462784 42 H 11.093416 12.250849 13.935299 11.606019 9.513826 43 H 9.719742 11.165998 13.144030 11.567564 9.251562 44 H 6.045239 7.113547 9.073842 8.325073 6.127973 45 H 4.822884 5.519161 7.348677 6.698180 4.618205 46 H 5.815417 6.883757 8.458291 6.373330 4.036066 47 H 5.374417 6.967091 8.861969 7.529194 5.141337 48 H 6.704216 8.114518 9.926686 8.087046 5.700443 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496669 6.399380 6.061011 4.768275 4.400704 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557226 5.138039 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821811468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000008 -0.000009 0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3168 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3149 759. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 -0.000000961 -0.000000809 2 9 0.000000009 -0.000000200 -0.000000174 3 9 0.000000956 0.000001269 0.000000540 4 8 0.000000225 0.000000324 0.000000148 5 7 -0.000000596 0.000000327 0.000000479 6 7 -0.000000626 0.000000301 0.000000767 7 7 -0.000000905 0.000000711 0.000001033 8 7 0.000000024 -0.000000344 -0.000000290 9 7 -0.000000283 -0.000000113 0.000000138 10 6 -0.000000833 0.000000614 0.000001052 11 6 -0.000000603 0.000000474 0.000000716 12 6 -0.000000456 -0.000000100 0.000000178 13 6 0.000000124 0.000000108 0.000000007 14 6 0.000000271 -0.000000263 -0.000000346 15 6 0.000000776 -0.000000137 -0.000000559 16 6 0.000000046 -0.000000470 -0.000000497 17 6 -0.000000145 -0.000000980 -0.000000721 18 6 -0.000000110 -0.000000656 -0.000000382 19 6 -0.000000274 -0.000000176 0.000000036 20 6 -0.000000142 -0.000000496 -0.000000435 21 6 -0.000000454 -0.000000733 -0.000000441 22 6 -0.000000499 -0.000000632 -0.000000237 23 6 -0.000000238 -0.000000281 -0.000000157 24 6 -0.000000019 -0.000000009 -0.000000126 25 6 0.000000046 -0.000000150 -0.000000102 26 6 0.000000312 0.000000320 0.000000087 27 6 0.000000525 0.000000705 0.000000301 28 6 0.000000702 0.000000907 0.000000383 29 6 0.000000658 0.000000753 0.000000266 30 6 0.000000404 0.000000379 0.000000096 31 6 0.000000259 0.000000153 0.000000018 32 1 -0.000000947 0.000000784 0.000001237 33 1 -0.000000546 0.000000391 0.000000727 34 1 0.000000157 0.000000172 0.000000050 35 1 0.000000174 -0.000000438 -0.000000469 36 1 -0.000000391 -0.000001238 -0.000000829 37 1 -0.000000648 -0.000001025 -0.000000508 38 1 -0.000000697 -0.000000841 -0.000000304 39 1 0.000000202 0.000000245 0.000000106 40 1 0.000000272 0.000000047 -0.000000086 41 1 0.000000592 0.000000829 0.000000359 42 1 0.000000789 0.000000930 0.000000342 43 1 0.000000349 0.000000244 0.000000004 44 1 -0.000000472 -0.000000225 0.000000102 45 1 -0.000000519 -0.000000232 0.000000086 46 1 0.000000866 0.000000069 -0.000000455 47 1 0.000000873 -0.000000374 -0.000000825 48 1 0.000000910 0.000000016 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000019 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 33 DE= 1.64D-11 DEPred=-2.17D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00241 0.00283 0.00307 0.00340 0.00768 Eigenvalues --- 0.00954 0.01115 0.01282 0.01452 0.01619 Eigenvalues --- 0.01793 0.01875 0.02000 0.02051 0.02068 Eigenvalues --- 0.02129 0.02138 0.02171 0.02174 0.02178 Eigenvalues --- 0.02185 0.02203 0.02205 0.02212 0.02229 Eigenvalues --- 0.02233 0.02255 0.02262 0.02269 0.02295 Eigenvalues --- 0.02350 0.02479 0.02506 0.03120 0.04151 Eigenvalues --- 0.04331 0.04614 0.04862 0.05096 0.05402 Eigenvalues --- 0.05522 0.05617 0.05959 0.06494 0.06546 Eigenvalues --- 0.07012 0.08239 0.08445 0.09501 0.12701 Eigenvalues --- 0.14905 0.15413 0.15696 0.15904 0.15993 Eigenvalues --- 0.15999 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16011 0.16023 0.16167 0.16817 0.17784 Eigenvalues --- 0.19002 0.19112 0.20587 0.21793 0.22047 Eigenvalues --- 0.22367 0.22949 0.23197 0.23468 0.23664 Eigenvalues --- 0.24057 0.24467 0.24740 0.24878 0.24991 Eigenvalues --- 0.24996 0.25106 0.25643 0.25788 0.26423 Eigenvalues --- 0.27007 0.28848 0.29358 0.29812 0.30152 Eigenvalues --- 0.32030 0.33455 0.34022 0.34434 0.34492 Eigenvalues --- 0.34559 0.34686 0.34766 0.34812 0.35352 Eigenvalues --- 0.35414 0.35429 0.35451 0.35477 0.35539 Eigenvalues --- 0.35662 0.35876 0.35958 0.36187 0.36496 Eigenvalues --- 0.38050 0.39525 0.40899 0.41792 0.42316 Eigenvalues --- 0.42964 0.43199 0.45395 0.45625 0.46258 Eigenvalues --- 0.46608 0.46801 0.46846 0.47198 0.47643 Eigenvalues --- 0.47669 0.48086 0.49268 0.51061 0.52073 Eigenvalues --- 0.52672 0.53434 0.54065 0.55979 0.59050 Eigenvalues --- 0.63548 0.66075 1.26684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.96618734D-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= 2.40930560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001292 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 -0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 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0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.940143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975978 6.687838 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366689 9.389062 -0.064350 4 8 0 1.086732 8.436999 4.451647 5 7 0 1.114460 11.198086 5.101789 6 7 0 2.091482 10.926251 5.993003 7 7 0 2.730187 12.591060 4.598077 8 7 0 -0.482869 7.381284 6.490170 9 7 0 3.758069 4.204091 11.986488 10 6 0 3.034022 11.786254 5.648973 11 6 0 1.514382 12.187890 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352024 7.106933 3.450614 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180339 7.281645 8.048484 18 6 0 -0.859625 7.036331 7.770414 19 6 0 2.978124 4.688841 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105061 6.381631 10.065758 22 6 0 0.823520 5.805773 10.917171 23 6 0 2.016627 5.283147 10.397744 24 6 0 2.264211 5.348832 9.020059 25 6 0 1.326452 5.924063 8.176593 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973722 11.838119 6.182014 33 1 0 0.894709 12.578365 3.484231 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961748 4.133334 36 1 0 -2.730389 7.073647 8.954862 37 1 0 -1.012192 6.804223 10.485767 38 1 0 0.637335 5.764905 11.985036 39 1 0 3.188276 4.946520 8.618748 40 1 0 1.513901 5.969447 7.109678 41 1 0 1.956514 8.704839 2.401822 42 1 0 0.423448 10.832039 -0.994593 43 1 0 -1.610090 11.470825 0.359334 44 1 0 -0.937220 11.094416 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462519 6.499239 3.630771 47 1 0 -2.238519 6.494175 3.634457 48 1 0 -1.357597 7.412351 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432438 3.917681 5.615125 2.836732 0.000000 6 N 5.892371 5.216090 6.255415 3.095428 1.350085 7 N 7.619839 5.391445 5.667728 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709417 13.192519 9.045849 10.163843 10 C 7.179438 5.892447 6.231687 4.055001 2.080883 11 C 6.601079 4.081218 5.237263 3.779114 1.347518 12 C 4.085565 3.020717 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535972 4.994581 5.905694 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590950 12.288606 8.010117 9.161437 20 C 3.984200 7.639255 9.498605 4.775619 6.034160 21 C 4.702320 8.726745 10.852340 6.096159 7.023280 22 C 6.076496 9.955769 11.653976 6.985388 7.936016 23 C 6.767347 10.230078 11.244398 6.794671 7.990466 24 C 6.296803 9.323628 9.942859 5.638584 7.133620 25 C 4.981335 8.001717 9.000080 4.499726 6.108574 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596691 1.356071 4.067210 3.683607 3.709827 32 H 7.954243 6.967474 6.899094 4.785029 3.122805 33 H 6.805571 3.486270 4.993076 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058720 6.829350 37 H 4.426881 8.731033 11.375553 6.594092 7.267455 38 H 6.775037 10.816692 12.700901 8.005872 8.782152 39 H 7.122246 9.768148 9.788125 5.827922 7.466712 40 H 4.922781 7.383827 7.992978 3.651906 5.615143 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354614 2.554323 4.508660 5.764023 5.476169 44 H 4.164263 2.314247 6.132167 3.359784 2.074628 45 H 3.481068 3.835662 6.773969 2.735911 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170098 47 H 3.470107 4.394506 6.577955 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158974 11.224367 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908458 0.000000 11 C 2.204736 1.319930 5.655044 11.321342 2.084722 12 C 2.427756 3.601762 3.378377 10.062881 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173262 10.363430 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979683 8.013018 2.306443 7.761695 7.296487 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220322 10.347274 6.488970 1.162684 9.055951 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485808 8.745924 3.731873 4.832666 7.653221 22 C 7.216263 9.466069 4.877216 3.510043 8.270816 23 C 7.159048 9.356864 5.091051 2.592507 8.116423 24 C 6.348268 8.498290 4.251783 3.513082 7.307341 25 C 5.511372 7.695784 2.870742 4.835946 6.608324 26 C 4.061642 4.396076 4.436534 11.371212 4.692274 27 C 4.445006 4.492914 5.196916 11.546151 4.820962 28 C 5.540767 5.088468 6.546517 12.862531 5.686707 29 C 6.233795 5.569518 7.218166 13.948932 6.370595 30 C 5.967477 5.487220 6.696536 13.814747 6.273235 31 C 4.950140 4.922771 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310273 9.592539 1.081600 33 H 3.233526 2.147043 6.159792 12.272558 3.144870 34 H 3.195948 4.960906 1.948207 8.181639 4.320581 35 H 5.083252 6.149409 3.323127 10.952243 6.148008 36 H 6.845845 8.901759 3.349730 7.715257 8.146533 37 H 6.841698 9.064093 4.071607 5.636332 8.036608 38 H 8.041050 10.273441 5.836188 3.489287 9.063468 39 H 6.622287 8.649546 4.892467 3.495359 7.458239 40 H 5.113753 7.185628 2.522730 5.651199 6.187057 41 H 4.224863 4.530433 4.941353 10.740957 4.604360 42 H 7.184547 6.300251 8.291610 14.951852 7.201569 43 H 6.762871 6.169268 7.455341 14.724580 7.046101 44 H 3.255140 3.966814 4.099978 10.999758 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735767 46 H 5.630408 6.945454 2.992420 9.638416 6.652177 47 H 6.629853 7.923926 3.467616 10.533754 7.737187 48 H 6.094501 6.953719 4.181362 11.328550 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820748 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358207 8.983885 8.944997 8.925040 9.262444 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355597 6.411046 6.535319 6.147792 6.770606 22 C 9.234032 7.494115 7.604131 7.346401 7.885143 23 C 9.239080 7.691984 7.643405 7.547166 7.933260 24 C 8.355108 6.849542 6.613104 6.601600 6.869264 25 C 7.379577 5.649116 5.356455 5.239248 5.559522 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914855 34 H 4.332842 2.645476 1.924004 2.496189 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746074 5.880038 4.951644 5.674305 37 H 8.595648 6.557740 6.822877 6.312837 7.049858 38 H 10.069716 8.353899 8.565207 8.278066 8.865378 39 H 8.606301 7.310188 6.957029 7.078427 7.210500 40 H 6.832198 5.163100 4.640630 4.613831 4.784991 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132875 5.436723 6.177139 6.065360 43 H 5.064013 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220067 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917332 11.890659 8.766155 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732518 7.881474 6.995815 8.833193 7.081996 33 H 5.738238 7.638296 7.222409 11.280776 8.078422 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882180 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684853 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153346 5.022539 9.905038 6.144476 45 H 2.546478 3.916764 3.536377 8.150705 4.488629 46 H 2.767613 4.804087 4.193185 8.574665 5.087832 47 H 2.691685 4.484097 4.393338 9.424733 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089725 9.051080 7.944781 6.731785 27 C 8.715129 9.626722 9.389012 8.169872 7.082037 28 C 10.098536 11.010786 10.749380 9.508555 8.444393 29 C 10.856257 11.868240 11.733485 10.547294 9.401779 30 C 10.335015 11.446572 11.474317 10.382478 9.148619 31 C 8.979814 10.114770 10.203111 9.163161 7.898200 32 H 7.841761 8.290639 8.035562 7.286136 6.779561 33 H 9.094809 10.055928 10.113138 9.207990 8.153796 34 H 5.126615 6.019090 5.867299 4.751585 3.563654 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274653 5.284436 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066391 8.697492 7.426879 6.440316 42 H 11.933852 12.934974 12.771600 11.564914 10.440991 43 H 11.062534 12.226332 12.337346 11.291464 10.024937 44 H 7.106625 8.266939 8.584630 7.808208 6.570906 45 H 5.425552 6.531667 6.839302 6.122515 4.929094 46 H 6.445980 7.431448 7.308691 6.148408 4.918916 47 H 6.776868 7.930189 8.081764 7.112742 5.802158 48 H 7.834088 8.936217 8.936426 7.821872 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508008 7.280130 7.282968 33 H 3.139216 3.621659 4.036801 4.063076 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342862 9.153811 10.523852 11.167540 10.521944 38 H 10.066851 10.649173 12.035351 12.863319 12.395616 39 H 8.171935 8.212979 9.498141 10.629541 10.606138 40 H 5.914448 6.148823 7.488506 8.494848 8.333488 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913801 4.970039 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738557 5.443714 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951189 4.913309 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679515 8.565691 5.249567 5.203898 37 H 9.143884 8.289858 9.273538 5.652609 6.815305 38 H 11.048035 9.038278 10.897393 7.041282 8.943655 39 H 9.463349 7.351785 9.479915 5.038551 8.087416 40 H 7.142115 6.430598 7.563403 2.781927 5.629958 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069717 4.830280 6.932728 6.061382 43 H 2.135737 8.075732 4.155194 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575764 45 H 4.102274 4.582243 3.800278 2.549823 3.015036 46 H 4.249167 7.395452 6.230514 2.672551 3.062344 47 H 4.431904 8.581359 6.845221 3.908531 2.517634 48 H 3.069277 7.893231 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475319 0.000000 41 H 8.220108 8.819055 10.110461 7.368336 5.462800 42 H 11.093415 12.250839 13.935292 11.606031 9.513837 43 H 9.719739 11.165989 13.144024 11.567575 9.251574 44 H 6.045230 7.113528 9.073832 8.325094 6.127996 45 H 4.822875 5.519141 7.348667 6.698203 4.618232 46 H 5.815421 6.883758 8.458289 6.373316 4.036051 47 H 5.374423 6.967098 8.861971 7.529177 5.141318 48 H 6.704220 8.114518 9.926684 8.087037 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400703 47 H 4.899462 6.879771 5.990692 4.923652 4.818292 48 H 3.557226 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820285142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000003 0.000005 -0.000006 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2817 2697. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 -0.000000978 -0.000000730 2 9 -0.000000002 -0.000000191 -0.000000161 3 9 0.000000950 0.000001263 0.000000547 4 8 0.000000238 0.000000308 0.000000153 5 7 -0.000000544 0.000000204 0.000000557 6 7 -0.000000741 0.000000408 0.000000685 7 7 -0.000000736 0.000000740 0.000001031 8 7 0.000000058 -0.000000358 -0.000000295 9 7 -0.000000331 -0.000000071 0.000000099 10 6 -0.000000848 0.000000572 0.000001046 11 6 -0.000000719 0.000000419 0.000000815 12 6 -0.000000355 -0.000000046 0.000000164 13 6 0.000000086 0.000000095 0.000000023 14 6 0.000000293 -0.000000240 -0.000000429 15 6 0.000000773 -0.000000124 -0.000000552 16 6 0.000000179 -0.000000517 -0.000000418 17 6 -0.000000196 -0.000001009 -0.000000696 18 6 -0.000000129 -0.000000579 -0.000000498 19 6 -0.000000151 -0.000000258 0.000000130 20 6 -0.000000209 -0.000000495 -0.000000335 21 6 -0.000000439 -0.000000757 -0.000000436 22 6 -0.000000607 -0.000000607 -0.000000256 23 6 -0.000000284 -0.000000260 -0.000000117 24 6 0.000000065 -0.000000019 -0.000000133 25 6 -0.000000007 -0.000000094 -0.000000176 26 6 0.000000297 0.000000306 0.000000114 27 6 0.000000551 0.000000689 0.000000285 28 6 0.000000695 0.000000922 0.000000354 29 6 0.000000664 0.000000745 0.000000278 30 6 0.000000413 0.000000379 0.000000085 31 6 0.000000234 0.000000175 -0.000000013 32 1 -0.000000945 0.000000785 0.000001224 33 1 -0.000000578 0.000000434 0.000000672 34 1 0.000000153 0.000000164 0.000000053 35 1 0.000000156 -0.000000421 -0.000000477 36 1 -0.000000385 -0.000001228 -0.000000868 37 1 -0.000000622 -0.000001065 -0.000000524 38 1 -0.000000690 -0.000000866 -0.000000312 39 1 0.000000250 0.000000254 0.000000099 40 1 0.000000296 0.000000068 -0.000000105 41 1 0.000000599 0.000000818 0.000000363 42 1 0.000000789 0.000000928 0.000000346 43 1 0.000000354 0.000000245 0.000000010 44 1 -0.000000496 -0.000000212 0.000000091 45 1 -0.000000529 -0.000000247 0.000000084 46 1 0.000000879 0.000000066 -0.000000445 47 1 0.000000866 -0.000000372 -0.000000818 48 1 0.000000909 0.000000026 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000033 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 34 DE= -3.46D-11 DEPred=-1.94D-12 R= 1.78D+01 Trust test= 1.78D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00225 0.00249 0.00305 0.00330 0.00774 Eigenvalues --- 0.00955 0.01120 0.01311 0.01468 0.01620 Eigenvalues --- 0.01793 0.01874 0.01997 0.02052 0.02068 Eigenvalues --- 0.02129 0.02138 0.02170 0.02174 0.02178 Eigenvalues --- 0.02185 0.02203 0.02205 0.02213 0.02229 Eigenvalues --- 0.02233 0.02255 0.02262 0.02269 0.02295 Eigenvalues --- 0.02350 0.02483 0.02510 0.03119 0.04152 Eigenvalues --- 0.04361 0.04612 0.04858 0.05096 0.05404 Eigenvalues --- 0.05518 0.05616 0.05960 0.06493 0.06550 Eigenvalues --- 0.07002 0.08254 0.08472 0.09540 0.12696 Eigenvalues --- 0.14760 0.15526 0.15726 0.15907 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16011 0.16025 0.16172 0.16767 0.17836 Eigenvalues --- 0.19002 0.19213 0.20600 0.21965 0.22052 Eigenvalues --- 0.22364 0.22947 0.23211 0.23485 0.23656 Eigenvalues --- 0.24068 0.24515 0.24768 0.24896 0.24992 Eigenvalues --- 0.24996 0.25122 0.25656 0.25804 0.26591 Eigenvalues --- 0.27036 0.28845 0.29358 0.29829 0.30161 Eigenvalues --- 0.32115 0.33456 0.34027 0.34439 0.34490 Eigenvalues --- 0.34562 0.34687 0.34771 0.34822 0.35352 Eigenvalues --- 0.35415 0.35427 0.35452 0.35481 0.35539 Eigenvalues --- 0.35664 0.35872 0.35957 0.36189 0.36520 Eigenvalues --- 0.38154 0.39671 0.40959 0.41805 0.42310 Eigenvalues --- 0.42977 0.43294 0.45397 0.45787 0.46226 Eigenvalues --- 0.46592 0.46800 0.46845 0.47231 0.47655 Eigenvalues --- 0.47697 0.48093 0.49308 0.51106 0.52146 Eigenvalues --- 0.52783 0.53433 0.54067 0.56045 0.59102 Eigenvalues --- 0.63618 0.66102 1.26670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.61539369D-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= 2.24550556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004519 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.763321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961565 7.975950 6.687830 2 9 0 -2.023070 10.801321 2.789519 3 9 0 2.366668 9.389040 -0.064362 4 8 0 1.086724 8.436987 4.451641 5 7 0 1.114482 11.198070 5.101787 6 7 0 2.091505 10.926222 5.992996 7 7 0 2.730223 12.591025 4.598069 8 7 0 -0.482874 7.381297 6.490175 9 7 0 3.758086 4.204141 11.986499 10 6 0 3.034055 11.786213 5.648962 11 6 0 1.514412 12.187872 4.279501 12 6 0 -0.113708 10.439112 5.102065 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347738 8.334942 4.370524 15 6 0 -1.352048 7.106947 3.450613 16 6 0 -1.466695 7.890385 5.802420 17 6 0 -2.180354 7.281616 8.048475 18 6 0 -0.859633 7.036325 7.770413 19 6 0 2.978137 4.688880 11.273379 20 6 0 0.127336 6.443668 8.683991 21 6 0 -0.105100 6.381568 10.065751 22 6 0 0.823486 5.805721 10.917166 23 6 0 2.016634 5.283174 10.397750 24 6 0 2.264251 5.348925 9.020075 25 6 0 1.326485 5.924144 8.176606 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174307 9.306639 1.956442 28 6 0 1.280399 9.737401 0.642397 29 6 0 0.304990 10.513589 0.034950 30 6 0 -0.814915 10.866138 0.781480 31 6 0 -0.918332 10.434434 2.093905 32 1 0 3.973758 11.838065 6.181998 33 1 0 0.894739 12.578356 3.484234 34 1 0 0.938634 8.021949 5.322106 35 1 0 -2.212219 8.961766 4.133345 36 1 0 -2.730408 7.073605 8.954847 37 1 0 -1.012262 6.804096 10.485754 38 1 0 0.637275 5.764800 11.985024 39 1 0 3.188346 4.946675 8.618772 40 1 0 1.513961 5.969578 7.109698 41 1 0 1.956498 8.704819 2.401811 42 1 0 0.423438 10.832038 -0.994594 43 1 0 -1.610087 11.470843 0.359344 44 1 0 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6.330061 9.535972 4.994587 5.905719 18 C 2.544209 6.351227 8.793633 4.094436 5.323421 19 C 8.192200 11.590940 12.288603 8.010110 9.161403 20 C 3.984201 7.639253 9.498605 4.775619 6.034151 21 C 4.702319 8.726762 10.852360 6.096181 7.023319 22 C 6.076495 9.955780 11.653993 6.985405 7.936041 23 C 6.767349 10.230070 11.244396 6.794666 7.990438 24 C 6.296807 9.323602 9.942837 5.638553 7.133543 25 C 4.981339 8.001692 9.000058 4.499692 6.108499 26 C 5.261465 2.376907 3.625450 2.355150 3.032576 27 C 6.423566 3.626473 2.347800 2.643858 3.670734 28 C 7.592380 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176546 30 C 6.917099 2.344368 3.608288 4.794485 4.743186 31 C 5.596703 1.356071 4.067210 3.683607 3.709829 32 H 7.954275 6.967474 6.899092 4.785022 3.122804 33 H 6.805604 3.486272 4.993080 4.257191 2.137746 34 H 4.132658 4.786501 5.737792 0.975652 3.188606 35 H 2.838793 2.285958 6.226517 3.355552 4.123818 36 H 2.450924 7.239300 10.615439 6.058727 6.829382 37 H 4.426879 8.731070 11.375591 6.594134 7.267541 38 H 6.775035 10.816713 12.700930 8.005901 8.782203 39 H 7.122250 9.768108 9.788084 5.827871 7.466595 40 H 4.922787 7.383785 7.992932 3.651836 5.615018 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354624 2.554323 4.508660 5.764023 5.476171 44 H 4.164301 2.314246 6.132166 3.359784 2.074627 45 H 3.481105 3.835660 6.773971 2.735913 2.038921 46 H 4.215615 4.653039 5.478076 2.613221 5.170096 47 H 3.470075 4.394506 6.577950 3.936960 5.960058 48 H 4.611219 3.475401 4.884445 3.350821 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409207 6.406663 0.000000 9 N 9.158927 11.224314 7.634765 0.000000 10 C 1.321493 1.358091 5.699098 9.908402 0.000000 11 C 2.204736 1.319930 5.655032 11.321300 2.084722 12 C 2.427756 3.601762 3.378368 10.062857 3.467303 13 C 3.305711 4.411513 2.978560 10.030034 4.294134 14 C 4.601688 5.898795 2.479990 10.056641 5.722392 15 C 5.736605 6.932295 3.173274 10.363450 6.779836 16 C 4.681177 6.415653 1.303872 8.895480 5.954643 17 C 5.979709 8.013046 2.306442 7.761698 7.296514 18 C 5.196126 7.335225 1.378391 6.864399 6.497907 19 C 8.220279 10.347228 6.488971 1.162684 9.055901 20 C 5.585043 7.826863 2.462587 5.394848 6.797294 21 C 6.485853 8.745969 3.731878 4.832666 7.653268 22 C 7.216291 9.466097 4.877220 3.510044 8.270845 23 C 7.159012 9.356826 5.091051 2.592507 8.116382 24 C 6.348172 8.498193 4.251778 3.513083 7.307235 25 C 5.511279 7.695695 2.870736 4.835946 6.608225 26 C 4.061641 4.396075 4.436532 11.371204 4.692272 27 C 4.445006 4.492913 5.196915 11.546144 4.820960 28 C 5.540768 5.088468 6.546516 12.862525 5.686706 29 C 6.233796 5.569520 7.218165 13.948925 6.370595 30 C 5.967478 5.487221 6.696534 13.814739 6.273236 31 C 4.950140 4.922772 5.370145 12.591618 5.485170 32 H 2.100013 2.149920 6.310255 9.592473 1.081600 33 H 3.233526 2.147043 6.159783 12.272520 3.144870 34 H 3.195936 4.960895 1.948205 8.181632 4.320568 35 H 5.083250 6.149409 3.323126 10.952241 6.148006 36 H 6.845879 8.901794 3.349730 7.715264 8.146569 37 H 6.841796 9.064193 4.071617 5.636331 8.036712 38 H 8.041110 10.273504 5.836194 3.489287 9.063534 39 H 6.622140 8.649395 4.892460 3.495360 7.458074 40 H 5.113600 7.185482 2.522719 5.651199 6.186896 41 H 4.224863 4.530430 4.941352 10.740952 4.604357 42 H 7.184549 6.300252 8.291609 14.951845 7.201570 43 H 6.762872 6.169270 7.455339 14.724570 7.046103 44 H 3.255140 3.966814 4.099970 10.999734 4.117017 45 H 2.502611 4.183026 2.764899 9.243797 3.735768 46 H 5.630404 6.945448 2.992435 9.638443 6.652171 47 H 6.629850 7.923923 3.467629 10.533780 7.737183 48 H 6.094499 6.953716 4.181373 11.328571 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447447 2.969357 2.523794 1.504031 2.481515 17 C 7.206095 4.787707 4.820758 3.915364 4.675140 18 C 6.660404 4.388103 4.276861 3.672043 4.348348 19 C 10.358170 8.983863 8.944988 8.925042 9.262463 20 C 7.370168 5.371394 5.292236 4.935460 5.478755 21 C 8.355637 6.411078 6.535339 6.147799 6.770606 22 C 9.234058 7.494135 7.604146 7.346408 7.885148 23 C 9.239050 7.691966 7.643398 7.547168 7.933277 24 C 8.355027 6.849489 6.613075 6.601597 6.869291 25 C 7.379500 5.649062 5.356424 5.239244 5.559548 26 C 3.316250 2.517183 1.524913 2.537656 2.999820 27 C 3.716689 3.582795 2.533334 3.623906 3.667924 28 C 4.391822 4.724889 3.809145 4.772099 4.662097 29 C 4.720396 5.084929 4.352898 5.125935 5.100759 30 C 4.405553 4.397897 3.851229 4.424035 4.641585 31 C 3.710744 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221414 6.623565 7.629427 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332835 2.645471 1.924003 2.496190 3.096278 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126074 5.746102 5.880048 4.951643 5.674291 37 H 8.595737 6.557809 6.822919 6.312850 7.049850 38 H 10.069771 8.353939 8.565233 8.278075 8.865378 39 H 8.606176 7.310107 6.956983 7.078420 7.210536 40 H 6.832071 5.163007 4.640572 4.613821 4.785031 41 H 3.981559 3.819017 2.722644 3.864015 3.820950 42 H 5.553791 6.132876 5.436723 6.177138 6.065354 43 H 5.064016 5.079076 4.700319 5.098261 5.354075 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718858 1.402549 22 C 5.979246 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543670 4.943057 3.763990 2.454114 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248568 5.763375 10.314052 6.775111 27 C 4.875676 7.243434 6.564564 10.553806 7.385978 28 C 6.130566 8.535672 7.917333 11.890654 8.766155 29 C 6.579041 8.991060 8.560671 12.937358 9.560425 30 C 5.872799 8.217204 7.969608 12.752479 9.104711 31 C 4.530560 6.854915 6.616141 11.508979 7.774887 32 H 6.732517 7.881501 6.995816 8.833135 7.081981 33 H 5.738243 7.638321 7.222414 11.280743 8.078415 34 H 2.456343 4.208238 3.193654 7.119450 3.801506 35 H 2.118839 4.260536 4.331868 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829094 2.744594 2.729525 4.584515 2.162162 38 H 6.867997 5.073084 4.649780 2.672766 3.408477 39 H 6.186007 5.882188 4.633842 2.675366 3.408082 40 H 3.779258 4.031217 2.684855 4.595676 2.150788 41 H 4.893434 7.143099 6.287794 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516696 8.774825 8.669030 13.644156 9.878809 44 H 3.395147 5.153373 5.022546 9.905017 6.144472 45 H 2.546483 3.916792 3.536383 8.150682 4.488623 46 H 2.767613 4.804077 4.193190 8.574691 5.087846 47 H 2.691682 4.484077 4.393338 9.424757 5.576533 48 H 3.436137 5.708146 5.405112 10.243411 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045137 9.089739 9.051075 7.944754 6.731758 27 C 8.715149 9.626738 9.389008 8.169846 7.082011 28 C 10.098556 11.010802 10.749377 9.508531 8.444369 29 C 10.856276 11.868255 11.733481 10.547270 9.401756 30 C 10.335033 11.446586 11.474311 10.382454 9.148595 31 C 8.979833 10.114784 10.203105 9.163136 7.898175 32 H 7.841810 8.290670 8.035515 7.286016 6.779453 33 H 9.094847 10.055951 10.113113 9.207919 8.153730 34 H 5.126636 6.019105 5.867294 4.751557 3.563620 35 H 6.803736 8.074427 8.405832 7.547949 6.172320 36 H 2.933474 4.253045 5.274658 5.284448 4.287808 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269441 9.066408 8.697489 7.426853 6.440289 42 H 11.933871 12.934989 12.771597 11.564891 10.440969 43 H 11.062552 12.226345 12.337340 11.291440 10.024915 44 H 7.106657 8.266958 8.584613 7.808159 6.570857 45 H 5.425586 6.531688 6.839283 6.122458 4.929036 46 H 6.445983 7.431457 7.308714 6.148443 4.918951 47 H 6.776857 7.930187 8.081784 7.112783 5.802198 48 H 7.834091 8.936224 8.936443 7.821897 6.540013 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665718 6.508006 7.280129 7.282968 33 H 3.139219 3.621662 4.036805 4.063080 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302257 8.319309 9.606207 10.030538 9.211751 37 H 8.342902 9.153850 10.523890 11.167578 10.521981 38 H 10.066877 10.649201 12.035379 12.863346 12.395641 39 H 8.171891 8.212934 9.498099 10.629500 10.606097 40 H 5.914397 6.148772 7.488460 8.494804 8.333446 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323265 3.655694 4.738548 5.443705 5.226119 47 H 4.009955 4.730027 5.643918 5.965030 5.411110 48 H 2.667389 3.193270 3.931819 4.240537 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951175 4.913303 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851835 8.679551 8.565722 5.249574 5.203898 37 H 9.143922 8.289968 9.273620 5.652648 6.815317 38 H 11.048059 9.038350 10.897443 7.041308 8.943661 39 H 9.463308 7.351599 9.479804 5.038504 8.087405 40 H 7.142070 6.430426 7.563292 2.781855 5.629946 41 H 3.369128 5.308142 4.159719 3.167093 4.521331 42 H 3.390762 8.069717 4.830285 6.932729 6.061383 43 H 2.135737 8.075733 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635793 2.575765 45 H 4.102273 4.582244 3.800278 2.549818 3.015033 46 H 4.249162 7.395444 6.230512 2.672560 3.062344 47 H 4.431902 8.581354 6.845222 3.908537 2.517635 48 H 3.069273 7.893227 5.738729 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316967 0.000000 38 H 4.715531 2.459455 0.000000 39 H 6.298287 4.957897 4.302202 0.000000 40 H 4.757953 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819094 10.110491 7.368290 5.462745 42 H 11.093419 12.250876 13.935319 11.605991 9.513796 43 H 9.719748 11.166025 13.144048 11.567536 9.251534 44 H 6.045261 7.113596 9.073871 8.325018 6.127914 45 H 4.822908 5.519216 7.348708 6.698120 4.618135 46 H 5.815407 6.883752 8.458293 6.373362 4.036103 47 H 5.374398 6.967069 8.861957 7.529234 5.141383 48 H 6.704206 8.114514 9.926687 8.087069 5.700467 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518986 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496663 6.399373 6.061007 4.768274 4.400705 47 H 4.899458 6.879766 5.990690 4.923654 4.818292 48 H 3.557225 5.138035 4.550288 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823187497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000017 -0.000017 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2453 584. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3110 755. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000000964 -0.000000831 2 9 0.000000029 -0.000000209 -0.000000204 3 9 0.000000956 0.000001279 0.000000531 4 8 0.000000255 0.000000352 0.000000110 5 7 -0.000000665 0.000000352 0.000000501 6 7 -0.000000572 0.000000293 0.000000663 7 7 -0.000000897 0.000000711 0.000001136 8 7 0.000000050 -0.000000300 -0.000000338 9 7 -0.000000367 -0.000000063 0.000000067 10 6 -0.000000825 0.000000655 0.000001059 11 6 -0.000000497 0.000000410 0.000000717 12 6 -0.000000490 -0.000000158 0.000000202 13 6 0.000000176 0.000000201 -0.000000004 14 6 0.000000230 -0.000000316 -0.000000276 15 6 0.000000786 -0.000000146 -0.000000534 16 6 -0.000000077 -0.000000470 -0.000000567 17 6 -0.000000333 -0.000000912 -0.000000688 18 6 -0.000000103 -0.000000681 -0.000000501 19 6 -0.000000263 -0.000000180 0.000000024 20 6 -0.000000114 -0.000000518 -0.000000250 21 6 -0.000000440 -0.000000761 -0.000000372 22 6 -0.000000356 -0.000000665 -0.000000310 23 6 -0.000000326 -0.000000245 -0.000000128 24 6 -0.000000011 -0.000000060 -0.000000004 25 6 0.000000150 -0.000000191 -0.000000126 26 6 0.000000293 0.000000317 0.000000099 27 6 0.000000559 0.000000707 0.000000260 28 6 0.000000712 0.000000879 0.000000440 29 6 0.000000635 0.000000776 0.000000247 30 6 0.000000423 0.000000373 0.000000074 31 6 0.000000219 0.000000174 0.000000071 32 1 -0.000000972 0.000000802 0.000001224 33 1 -0.000000584 0.000000390 0.000000685 34 1 0.000000128 0.000000175 0.000000086 35 1 0.000000178 -0.000000439 -0.000000467 36 1 -0.000000358 -0.000001249 -0.000000819 37 1 -0.000000638 -0.000000989 -0.000000519 38 1 -0.000000687 -0.000000824 -0.000000324 39 1 0.000000188 0.000000229 0.000000100 40 1 0.000000257 0.000000031 -0.000000131 41 1 0.000000597 0.000000837 0.000000369 42 1 0.000000788 0.000000929 0.000000344 43 1 0.000000345 0.000000245 0.000000001 44 1 -0.000000476 -0.000000224 0.000000084 45 1 -0.000000529 -0.000000235 0.000000116 46 1 0.000000851 0.000000059 -0.000000471 47 1 0.000000870 -0.000000380 -0.000000835 48 1 0.000000909 0.000000004 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000048 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 DE= 4.91D-11 DEPred=-1.76D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00288 0.00306 0.00344 0.00768 Eigenvalues --- 0.00955 0.01115 0.01289 0.01453 0.01619 Eigenvalues --- 0.01793 0.01875 0.01999 0.02051 0.02068 Eigenvalues --- 0.02129 0.02138 0.02171 0.02174 0.02178 Eigenvalues --- 0.02185 0.02203 0.02205 0.02212 0.02229 Eigenvalues --- 0.02233 0.02255 0.02262 0.02273 0.02295 Eigenvalues --- 0.02350 0.02479 0.02508 0.03119 0.04151 Eigenvalues --- 0.04338 0.04613 0.04864 0.05096 0.05392 Eigenvalues --- 0.05520 0.05616 0.05961 0.06492 0.06543 Eigenvalues --- 0.07011 0.08239 0.08451 0.09503 0.12693 Eigenvalues --- 0.14857 0.15419 0.15702 0.15904 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16011 0.16024 0.16170 0.16812 0.17796 Eigenvalues --- 0.19011 0.19114 0.20598 0.21834 0.22047 Eigenvalues --- 0.22371 0.22945 0.23201 0.23454 0.23663 Eigenvalues --- 0.24056 0.24488 0.24752 0.24890 0.24991 Eigenvalues --- 0.24996 0.25109 0.25661 0.25789 0.26454 Eigenvalues --- 0.27020 0.28839 0.29344 0.29805 0.30145 Eigenvalues --- 0.32046 0.33455 0.34034 0.34432 0.34491 Eigenvalues --- 0.34562 0.34688 0.34758 0.34806 0.35351 Eigenvalues --- 0.35413 0.35425 0.35452 0.35477 0.35540 Eigenvalues --- 0.35662 0.35870 0.35955 0.36186 0.36512 Eigenvalues --- 0.38053 0.39600 0.41006 0.41831 0.42304 Eigenvalues --- 0.42963 0.43182 0.45398 0.45615 0.46139 Eigenvalues --- 0.46595 0.46798 0.46841 0.47191 0.47646 Eigenvalues --- 0.47687 0.48090 0.49267 0.51104 0.52104 Eigenvalues --- 0.52663 0.53428 0.54061 0.55990 0.59055 Eigenvalues --- 0.63554 0.66057 1.26674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.98328563D-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= 2.42204811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004865 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 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2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.883346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975980 6.687838 2 9 0 -2.023078 10.801300 2.789507 3 9 0 2.366690 9.389064 -0.064350 4 8 0 1.086732 8.437001 4.451647 5 7 0 1.114459 11.198086 5.101789 6 7 0 2.091480 10.926253 5.993005 7 7 0 2.730185 12.591063 4.598079 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758068 4.204088 11.986488 10 6 0 3.034020 11.786257 5.648975 11 6 0 1.514381 12.187891 4.279503 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370519 15 6 0 -1.352022 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802417 17 6 0 -2.180338 7.281647 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688838 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105058 6.381636 10.065758 22 6 0 0.823522 5.805778 10.917172 23 6 0 2.016627 5.283146 10.397744 24 6 0 2.264209 5.348825 9.020058 25 6 0 1.326449 5.924057 8.176591 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956448 28 6 0 1.280414 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973719 11.838123 6.182018 33 1 0 0.894708 12.578365 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730387 7.073650 8.954862 37 1 0 -1.012186 6.804233 10.485768 38 1 0 0.637340 5.764914 11.985036 39 1 0 3.188271 4.946508 8.618747 40 1 0 1.513897 5.969436 7.109676 41 1 0 1.956515 8.704841 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470824 0.359334 44 1 0 -0.937222 11.094416 4.812064 45 1 0 -0.271824 10.114800 6.132280 46 1 0 -0.462517 6.499239 3.630771 47 1 0 -2.238517 6.494174 3.634457 48 1 0 -1.357595 7.412350 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432435 3.917681 5.615126 2.836732 0.000000 6 N 5.892368 5.216091 6.255416 3.095428 1.350085 7 N 7.619836 5.391446 5.667730 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709418 13.192520 9.045850 10.163846 10 C 7.179435 5.892448 6.231689 4.055002 2.080883 11 C 6.601077 4.081219 5.237263 3.779113 1.347518 12 C 4.085563 3.020717 5.826395 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812575 5.602849 2.952740 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905692 18 C 2.544208 6.351223 8.793632 4.094433 5.323416 19 C 8.192198 11.590951 12.288607 8.010117 9.161439 20 C 3.984200 7.639255 9.498605 4.775619 6.034160 21 C 4.702320 8.726744 10.852338 6.096157 7.023276 22 C 6.076496 9.955768 11.653974 6.985386 7.936013 23 C 6.767347 10.230078 11.244399 6.794672 7.990467 24 C 6.296803 9.323630 9.942861 5.638586 7.133626 25 C 4.981335 8.001719 9.000082 4.499729 6.108579 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743185 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954240 6.967475 6.899097 4.785029 3.122805 33 H 6.805569 3.486270 4.993075 4.257190 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188614 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829348 37 H 4.426881 8.731029 11.375550 6.594088 7.267447 38 H 6.775037 10.816690 12.700899 8.005870 8.782147 39 H 7.122246 9.768152 9.788129 5.827926 7.466721 40 H 4.922781 7.383831 7.992981 3.651912 5.615153 41 H 6.564184 4.514709 2.591990 2.242776 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164261 2.314247 6.132167 3.359783 2.074628 45 H 3.481065 3.835662 6.773970 2.735911 2.038921 46 H 4.215635 4.653042 5.478085 2.613222 5.170098 47 H 3.470109 4.394506 6.577955 3.936961 5.960059 48 H 4.611238 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158977 11.224369 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908461 0.000000 11 C 2.204736 1.319930 5.655044 11.321345 2.084722 12 C 2.427756 3.601762 3.378378 10.062883 3.467303 13 C 3.305713 4.411515 2.978564 10.030045 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722396 15 C 5.736608 6.932299 3.173262 10.363429 6.779840 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979680 8.013016 2.306443 7.761695 7.296484 18 C 5.196122 7.335221 1.378391 6.864398 6.497904 19 C 8.220324 10.347277 6.488971 1.162684 9.055953 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485803 8.745919 3.731873 4.832666 7.653215 22 C 7.216260 9.466065 4.877215 3.510044 8.270812 23 C 7.159049 9.356865 5.091051 2.592507 8.116424 24 C 6.348274 8.498296 4.251783 3.513082 7.307348 25 C 5.511378 7.695790 2.870743 4.835946 6.608330 26 C 4.061642 4.396077 4.436534 11.371213 4.692275 27 C 4.445007 4.492915 5.196916 11.546152 4.820963 28 C 5.540768 5.088470 6.546517 12.862532 5.686709 29 C 6.233796 5.569520 7.218166 13.948933 6.370597 30 C 5.967478 5.487222 6.696536 13.814748 6.273237 31 C 4.950141 4.922772 5.370147 12.591629 5.485172 32 H 2.100013 2.149920 6.310273 9.592542 1.081600 33 H 3.233526 2.147043 6.159792 12.272560 3.144870 34 H 3.195948 4.960906 1.948207 8.181640 4.320581 35 H 5.083252 6.149410 3.323127 10.952243 6.148009 36 H 6.845842 8.901756 3.349730 7.715257 8.146530 37 H 6.841689 9.064084 4.071606 5.636332 8.036598 38 H 8.041044 10.273434 5.836188 3.489287 9.063461 39 H 6.622297 8.649556 4.892468 3.495359 7.458250 40 H 5.113764 7.185639 2.522731 5.651199 6.187069 41 H 4.224864 4.530433 4.941353 10.740958 4.604361 42 H 7.184549 6.300253 8.291610 14.951853 7.201571 43 H 6.762872 6.169269 7.455341 14.724581 7.046103 44 H 3.255140 3.966813 4.099979 10.999760 4.117016 45 H 2.502610 4.183025 2.764912 9.243825 3.735767 46 H 5.630408 6.945455 2.992419 9.638415 6.652178 47 H 6.629853 7.923927 3.467615 10.533753 7.737188 48 H 6.094501 6.953720 4.181362 11.328549 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787682 4.820748 3.915364 4.675152 18 C 6.660399 4.388097 4.276857 3.672041 4.348345 19 C 10.358209 8.983887 8.944998 8.925040 9.262443 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355592 6.411043 6.535317 6.147791 6.770606 22 C 9.234029 7.494113 7.604130 7.346401 7.885143 23 C 9.239081 7.691985 7.643405 7.547166 7.933259 24 C 8.355114 6.849547 6.613107 6.601601 6.869263 25 C 7.379582 5.649121 5.356457 5.239249 5.559520 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084929 4.352898 5.125936 5.100764 30 C 4.405552 4.397897 3.851229 4.424036 4.641589 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623570 7.629433 33 H 1.081168 2.865434 3.577862 4.880651 5.914855 34 H 4.332842 2.645476 1.924004 2.496189 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126039 5.746073 5.880037 4.951644 5.674306 37 H 8.595640 6.557734 6.822874 6.312835 7.049859 38 H 10.069711 8.353896 8.565205 8.278065 8.865379 39 H 8.606310 7.310195 6.957033 7.078428 7.210499 40 H 6.832207 5.163107 4.640634 4.613832 4.784989 41 H 3.981558 3.819016 2.722644 3.864017 3.820954 42 H 5.553789 6.132876 5.436723 6.177139 6.065360 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579040 8.991055 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508988 7.774888 32 H 6.732517 7.881471 6.995813 8.833196 7.081996 33 H 5.738238 7.638295 7.222408 11.280778 8.078422 34 H 2.456341 4.208231 3.193650 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744605 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684854 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153345 5.022539 9.905041 6.144476 45 H 2.546478 3.916762 3.536377 8.150707 4.488629 46 H 2.767613 4.804088 4.193185 8.574664 5.087832 47 H 2.691685 4.484098 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051081 7.944783 6.731787 27 C 8.715127 9.626721 9.389013 8.169874 7.082039 28 C 10.098534 11.010785 10.749381 9.508557 8.444395 29 C 10.856256 11.868239 11.733486 10.547296 9.401781 30 C 10.335013 11.446571 11.474317 10.382480 9.148621 31 C 8.979813 10.114769 10.203111 9.163163 7.898202 32 H 7.841754 8.290634 8.035563 7.286143 6.779567 33 H 9.094806 10.055925 10.113140 9.207995 8.153801 34 H 5.126613 6.019089 5.867300 4.751588 3.563656 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933483 4.253049 5.274652 5.284435 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269418 9.066389 8.697492 7.426881 6.440318 42 H 11.933851 12.934973 12.771601 11.564916 10.440993 43 H 11.062533 12.226331 12.337346 11.291466 10.024939 44 H 7.106623 8.266937 8.584631 7.808213 6.570910 45 H 5.425549 6.531665 6.839304 6.122519 4.929099 46 H 6.445980 7.431448 7.308690 6.148406 4.918914 47 H 6.776869 7.930190 8.081763 7.112739 5.802155 48 H 7.834088 8.936217 8.936426 7.821870 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665724 6.508011 7.280132 7.282970 33 H 3.139216 3.621658 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053842 4.100497 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342859 9.153808 10.523849 11.167537 10.521940 38 H 10.066849 10.649171 12.035349 12.863317 12.395614 39 H 8.171939 8.212983 9.498145 10.629544 10.606141 40 H 5.914452 6.148827 7.488510 8.494851 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323271 3.655702 4.738557 5.443714 5.226126 47 H 4.009957 4.730031 5.643923 5.965033 5.411112 48 H 2.667391 3.193273 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951190 4.913308 0.000000 35 H 2.828816 7.122951 4.811885 3.496324 0.000000 36 H 7.851825 8.679511 8.565689 5.249566 5.203898 37 H 9.143880 8.289847 9.273531 5.652605 6.815303 38 H 11.048033 9.038270 10.897388 7.041280 8.943654 39 H 9.463353 7.351798 9.479923 5.038555 8.087418 40 H 7.142119 6.430611 7.563411 2.781933 5.629959 41 H 3.369128 5.308149 4.159715 3.167092 4.521331 42 H 3.390762 8.069720 4.830280 6.932728 6.061382 43 H 2.135737 8.075734 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575764 45 H 4.102273 4.582242 3.800278 2.549823 3.015035 46 H 4.249167 7.395453 6.230514 2.672551 3.062344 47 H 4.431904 8.581359 6.845221 3.908531 2.517634 48 H 3.069278 7.893232 5.738729 3.764917 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819051 10.110459 7.368340 5.462805 42 H 11.093415 12.250835 13.935290 11.606034 9.513841 43 H 9.719739 11.165985 13.144022 11.567579 9.251577 44 H 6.045228 7.113523 9.073829 8.325100 6.128003 45 H 4.822873 5.519135 7.348663 6.698210 4.618240 46 H 5.815422 6.883759 8.458290 6.373314 4.036047 47 H 5.374425 6.967100 8.861973 7.529173 5.141314 48 H 6.704221 8.114519 9.926685 8.087035 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400703 47 H 4.899462 6.879770 5.990692 4.923652 4.818292 48 H 3.557226 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819642315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000018 0.000018 -0.000023 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000001002 -0.000000686 2 9 0.000000012 -0.000000196 -0.000000175 3 9 0.000000974 0.000001256 0.000000536 4 8 0.000000256 0.000000290 0.000000129 5 7 -0.000000513 0.000000144 0.000000523 6 7 -0.000000802 0.000000429 0.000000782 7 7 -0.000000655 0.000000630 0.000001075 8 7 0.000000083 -0.000000351 -0.000000452 9 7 -0.000000330 -0.000000060 0.000000102 10 6 -0.000000846 0.000000668 0.000000922 11 6 -0.000000775 0.000000493 0.000000881 12 6 -0.000000288 -0.000000042 0.000000128 13 6 -0.000000015 0.000000034 -0.000000016 14 6 0.000000278 -0.000000244 -0.000000445 15 6 0.000000750 -0.000000077 -0.000000536 16 6 0.000000248 -0.000000498 -0.000000393 17 6 -0.000000331 -0.000000991 -0.000000722 18 6 -0.000000127 -0.000000550 -0.000000411 19 6 -0.000000224 -0.000000216 0.000000052 20 6 -0.000000195 -0.000000514 -0.000000306 21 6 -0.000000467 -0.000000748 -0.000000412 22 6 -0.000000553 -0.000000655 -0.000000274 23 6 -0.000000229 -0.000000300 -0.000000067 24 6 0.000000108 -0.000000031 -0.000000021 25 6 -0.000000008 -0.000000082 -0.000000225 26 6 0.000000290 0.000000316 0.000000125 27 6 0.000000553 0.000000682 0.000000294 28 6 0.000000675 0.000000932 0.000000368 29 6 0.000000672 0.000000750 0.000000275 30 6 0.000000403 0.000000377 0.000000102 31 6 0.000000216 0.000000182 -0.000000013 32 1 -0.000000967 0.000000765 0.000001220 33 1 -0.000000597 0.000000452 0.000000658 34 1 0.000000163 0.000000140 0.000000074 35 1 0.000000178 -0.000000430 -0.000000475 36 1 -0.000000381 -0.000001230 -0.000000866 37 1 -0.000000626 -0.000001070 -0.000000532 38 1 -0.000000697 -0.000000857 -0.000000323 39 1 0.000000228 0.000000262 0.000000086 40 1 0.000000291 0.000000076 -0.000000131 41 1 0.000000603 0.000000811 0.000000360 42 1 0.000000788 0.000000929 0.000000342 43 1 0.000000359 0.000000241 0.000000009 44 1 -0.000000514 -0.000000190 0.000000091 45 1 -0.000000523 -0.000000243 0.000000118 46 1 0.000000896 0.000000055 -0.000000441 47 1 0.000000887 -0.000000359 -0.000000821 48 1 0.000000913 0.000000027 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001256 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000040 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 36 DE= -2.41D-11 DEPred=-2.88D-11 R= 8.36D-01 Trust test= 8.36D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00212 0.00250 0.00306 0.00330 0.00774 Eigenvalues --- 0.00955 0.01120 0.01314 0.01468 0.01621 Eigenvalues --- 0.01794 0.01875 0.01997 0.02052 0.02068 Eigenvalues --- 0.02129 0.02138 0.02170 0.02174 0.02179 Eigenvalues --- 0.02185 0.02203 0.02205 0.02213 0.02229 Eigenvalues --- 0.02233 0.02255 0.02262 0.02275 0.02295 Eigenvalues --- 0.02354 0.02483 0.02513 0.03120 0.04152 Eigenvalues --- 0.04365 0.04612 0.04858 0.05096 0.05402 Eigenvalues --- 0.05519 0.05616 0.05961 0.06494 0.06561 Eigenvalues --- 0.07017 0.08257 0.08473 0.09542 0.12707 Eigenvalues --- 0.14832 0.15539 0.15733 0.15908 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16027 0.16177 0.16801 0.17845 Eigenvalues --- 0.19003 0.19233 0.20610 0.21985 0.22053 Eigenvalues --- 0.22371 0.22942 0.23219 0.23486 0.23665 Eigenvalues --- 0.24069 0.24526 0.24774 0.24906 0.24992 Eigenvalues --- 0.24996 0.25120 0.25681 0.25808 0.26605 Eigenvalues --- 0.27044 0.28864 0.29349 0.29820 0.30162 Eigenvalues --- 0.32135 0.33456 0.34040 0.34435 0.34490 Eigenvalues --- 0.34566 0.34687 0.34773 0.34821 0.35350 Eigenvalues --- 0.35414 0.35429 0.35453 0.35481 0.35543 Eigenvalues --- 0.35664 0.35877 0.35955 0.36187 0.36515 Eigenvalues --- 0.38161 0.39714 0.41069 0.41838 0.42313 Eigenvalues --- 0.42977 0.43301 0.45399 0.45770 0.46114 Eigenvalues --- 0.46577 0.46798 0.46836 0.47241 0.47643 Eigenvalues --- 0.47694 0.48095 0.49326 0.51162 0.52151 Eigenvalues --- 0.52808 0.53428 0.54051 0.56054 0.59107 Eigenvalues --- 0.63619 0.66111 1.26702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.36783895D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54613 0.45387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002212 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 3.28720 0.00000 0.00000 -0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 -0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 -0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 -0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 -0.00000 0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R34 2.64919 0.00000 -0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 0.00000 2.64997 R38 2.04987 0.00000 -0.00000 0.00000 -0.00000 2.04987 R39 2.64806 0.00000 -0.00000 0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 -0.00000 0.00000 -0.00000 1.56326 A2 1.86235 0.00000 -0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 -0.00000 0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 -0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 0.00000 2.14994 A12 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A14 2.20826 -0.00000 -0.00000 0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90298 0.00000 -0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 -0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 0.00000 1.92628 A19 1.91235 0.00000 -0.00000 0.00000 0.00000 1.91235 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 -0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 0.00000 1.90873 A25 1.91380 -0.00000 -0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 -0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 -0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 -0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 0.00000 1.88418 A30 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A31 1.90330 0.00000 -0.00000 0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 -0.00000 0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 -0.00000 0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 -0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 -0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 -0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 0.00000 1.92835 A43 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 -0.00000 0.00000 2.24692 A45 1.98961 0.00000 -0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 -0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 -0.00000 0.00000 2.09312 A50 2.07363 0.00000 -0.00000 0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 -0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 -0.00000 0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.790317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975966 6.687834 2 9 0 -2.023075 10.801309 2.789512 3 9 0 2.366681 9.389054 -0.064355 4 8 0 1.086728 8.436994 4.451644 5 7 0 1.114469 11.198078 5.101789 6 7 0 2.091491 10.926238 5.993002 7 7 0 2.730203 12.591044 4.598075 8 7 0 -0.482871 7.381289 6.490171 9 7 0 3.758077 4.204114 11.986493 10 6 0 3.034036 11.786235 5.648970 11 6 0 1.514396 12.187882 4.279503 12 6 0 -0.113717 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347733 8.334936 4.370521 15 6 0 -1.352034 7.106939 3.450613 16 6 0 -1.466692 7.890383 5.802418 17 6 0 -2.180346 7.281633 8.048480 18 6 0 -0.859628 7.036329 7.770413 19 6 0 2.978130 4.688859 11.273374 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105077 6.381606 10.065755 22 6 0 0.823507 5.805753 10.917169 23 6 0 2.016631 5.283159 10.397746 24 6 0 2.264228 5.348871 9.020065 25 6 0 1.326465 5.924096 8.176598 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174313 9.306646 1.956445 28 6 0 1.280408 9.737408 0.642400 29 6 0 0.304996 10.513590 0.034951 30 6 0 -0.814914 10.866133 0.781476 31 6 0 -0.918333 10.434429 2.093902 32 1 0 3.973736 11.838095 6.182010 33 1 0 0.894723 12.578361 3.484232 34 1 0 0.938637 8.021952 5.322107 35 1 0 -2.212217 8.961755 4.133338 36 1 0 -2.730397 7.073630 8.954855 37 1 0 -1.012220 6.804172 10.485762 38 1 0 0.637311 5.764863 11.985031 39 1 0 3.188305 4.946584 8.618758 40 1 0 1.513926 5.969500 7.109686 41 1 0 1.956507 8.704831 2.401818 42 1 0 0.423444 10.832039 -0.994594 43 1 0 -1.610089 11.470833 0.359338 44 1 0 -0.937212 11.094419 4.812066 45 1 0 -0.271818 10.114799 6.132280 46 1 0 -0.462531 6.499242 3.630767 47 1 0 -2.238532 6.494184 3.634458 48 1 0 -1.357610 7.412359 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905122 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647762 4.245414 4.789462 0.000000 5 N 5.432451 3.917682 5.615126 2.836731 0.000000 6 N 5.892383 5.216091 6.255416 3.095427 1.350085 7 N 7.619853 5.391447 5.667728 4.469741 2.191958 8 N 2.556675 5.269121 7.423805 2.780962 4.364285 9 N 9.351798 12.709412 13.192517 9.045846 10.163826 10 C 7.179450 5.892448 6.231687 4.054999 2.080883 11 C 6.601093 4.081220 5.237264 3.779112 1.347518 12 C 4.085578 3.020717 5.826395 2.423343 1.443769 13 C 4.035298 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718248 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253719 17 C 1.715735 6.330055 9.535972 4.994583 5.905704 18 C 2.544208 6.351225 8.793632 4.094434 5.323418 19 C 8.192199 11.590945 12.288604 8.010114 9.161421 20 C 3.984201 7.639254 9.498605 4.775619 6.034155 21 C 4.702320 8.726752 10.852348 6.096168 7.023294 22 C 6.076496 9.955773 11.653982 6.985394 7.936024 23 C 6.767348 10.230075 11.244397 6.794669 7.990452 24 C 6.296805 9.323617 9.942850 5.638571 7.133587 25 C 4.981337 8.001707 9.000071 4.499712 6.108541 26 C 5.261460 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670733 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917094 2.344368 3.608288 4.794485 4.743185 31 C 5.596696 1.356071 4.067210 3.683607 3.709829 32 H 7.954255 6.967475 6.899094 4.785025 3.122804 33 H 6.805585 3.486272 4.993076 4.257191 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188610 35 H 2.838791 2.285957 6.226518 3.355553 4.123818 36 H 2.450925 7.239293 10.615439 6.058722 6.829362 37 H 4.426880 8.731048 11.375568 6.594109 7.267488 38 H 6.775036 10.816700 12.700912 8.005884 8.782171 39 H 7.122248 9.768132 9.788108 5.827901 7.466663 40 H 4.922784 7.383810 7.992959 3.651877 5.615091 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354619 2.554323 4.508660 5.764023 5.476171 44 H 4.164279 2.314246 6.132166 3.359784 2.074627 45 H 3.481082 3.835661 6.773970 2.735912 2.038921 46 H 4.215626 4.653041 5.478082 2.613222 5.170097 47 H 3.470094 4.394506 6.577953 3.936960 5.960059 48 H 4.611230 3.475403 4.884448 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409215 6.406670 0.000000 9 N 9.158952 11.224341 7.634765 0.000000 10 C 1.321493 1.358091 5.699106 9.908431 0.000000 11 C 2.204736 1.319930 5.655038 11.321322 2.084722 12 C 2.427756 3.601762 3.378373 10.062871 3.467303 13 C 3.305712 4.411514 2.978562 10.030039 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173267 10.363439 6.779838 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979692 8.013028 2.306442 7.761697 7.296497 18 C 5.196122 7.335222 1.378391 6.864399 6.497904 19 C 8.220302 10.347252 6.488971 1.162684 9.055926 20 C 5.585048 7.826867 2.462587 5.394847 6.797299 21 C 6.485824 8.745940 3.731876 4.832666 7.653237 22 C 7.216272 9.466077 4.877217 3.510044 8.270824 23 C 7.159030 9.356845 5.091051 2.592507 8.116402 24 C 6.348226 8.498247 4.251781 3.513082 7.307294 25 C 5.511331 7.695745 2.870739 4.835946 6.608281 26 C 4.061642 4.396076 4.436533 11.371208 4.692274 27 C 4.445006 4.492914 5.196916 11.546148 4.820961 28 C 5.540768 5.088468 6.546516 12.862528 5.686708 29 C 6.233796 5.569520 7.218166 13.948929 6.370596 30 C 5.967478 5.487222 6.696535 13.814743 6.273237 31 C 4.950141 4.922773 5.370146 12.591623 5.485171 32 H 2.100013 2.149920 6.310264 9.592507 1.081600 33 H 3.233526 2.147043 6.159788 12.272540 3.144870 34 H 3.195942 4.960901 1.948206 8.181636 4.320575 35 H 5.083251 6.149409 3.323127 10.952242 6.148008 36 H 6.845857 8.901772 3.349730 7.715260 8.146546 37 H 6.841736 9.064131 4.071611 5.636331 8.036647 38 H 8.041072 10.273463 5.836191 3.489287 9.063491 39 H 6.622224 8.649481 4.892465 3.495360 7.458168 40 H 5.113689 7.185566 2.522725 5.651199 6.186989 41 H 4.224863 4.530431 4.941353 10.740955 4.604359 42 H 7.184549 6.300252 8.291610 14.951848 7.201570 43 H 6.762872 6.169270 7.455340 14.724576 7.046103 44 H 3.255140 3.966814 4.099975 10.999747 4.117017 45 H 2.502611 4.183026 2.764906 9.243812 3.735767 46 H 5.630406 6.945451 2.992426 9.638428 6.652175 47 H 6.629851 7.923925 3.467622 10.533766 7.737185 48 H 6.094500 6.953718 4.181367 11.328559 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206079 4.787693 4.820752 3.915364 4.675147 18 C 6.660401 4.388099 4.276859 3.672042 4.348347 19 C 10.358190 8.983875 8.944993 8.925041 9.262452 20 C 7.370172 5.371396 5.292236 4.935459 5.478750 21 C 8.355611 6.411059 6.535327 6.147795 6.770606 22 C 9.234041 7.494122 7.604137 7.346404 7.885146 23 C 9.239065 7.691976 7.643402 7.547167 7.933268 24 C 8.355073 6.849520 6.613092 6.601599 6.869276 25 C 7.379544 5.649094 5.356442 5.239247 5.559533 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391821 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084929 4.352898 5.125935 5.100762 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332838 2.645474 1.924004 2.496189 3.096274 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126054 5.746085 5.880042 4.951644 5.674299 37 H 8.595683 6.557767 6.822894 6.312842 7.049855 38 H 10.069736 8.353915 8.565217 8.278069 8.865379 39 H 8.606247 7.310155 6.957010 7.078424 7.210516 40 H 6.832144 5.163061 4.640606 4.613827 4.785008 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065358 43 H 5.064016 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030873 2.503319 3.718858 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543672 4.943054 3.763990 2.454114 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763374 10.314056 6.775111 27 C 4.875676 7.243432 6.564563 10.553809 7.385978 28 C 6.130567 8.535670 7.917332 11.890657 8.766155 29 C 6.579041 8.991058 8.560670 12.937361 9.560425 30 C 5.872799 8.217200 7.969607 12.752483 9.104711 31 C 4.530559 6.854910 6.616140 11.508984 7.774887 32 H 6.732516 7.881483 6.995813 8.833165 7.081987 33 H 5.738241 7.638306 7.222410 11.280761 8.078418 34 H 2.456342 4.208234 3.193652 7.119454 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672766 3.408477 39 H 6.186010 5.882184 4.633842 2.675366 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287793 9.791642 6.922746 42 H 7.643647 10.057946 9.637377 13.955935 10.631109 43 H 6.516695 8.774821 8.669028 13.644160 9.878810 44 H 3.395143 5.153357 5.022542 9.905030 6.144474 45 H 2.546480 3.916775 3.536379 8.150695 4.488626 46 H 2.767613 4.804083 4.193187 8.574677 5.087838 47 H 2.691684 4.484089 4.393338 9.424744 5.576529 48 H 3.436137 5.708153 5.405110 10.243400 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045125 9.089730 9.051078 7.944770 6.731773 27 C 8.715137 9.626728 9.389010 8.169861 7.082026 28 C 10.098544 11.010792 10.749378 9.508545 8.444383 29 C 10.856265 11.868246 11.733483 10.547284 9.401769 30 C 10.335022 11.446578 11.474314 10.382468 9.148609 31 C 8.979822 10.114776 10.203108 9.163150 7.898190 32 H 7.841777 8.290647 8.035538 7.286083 6.779513 33 H 9.094823 10.055936 10.113126 9.207959 8.153768 34 H 5.126623 6.019096 5.867297 4.751573 3.563639 35 H 6.803733 8.074425 8.405833 7.547953 6.172325 36 H 2.933479 4.253048 5.274655 5.284441 4.287802 37 H 1.085300 2.133740 3.390451 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269428 9.066397 8.697490 7.426868 6.440305 42 H 11.933860 12.934980 12.771598 11.564904 10.440982 43 H 11.062541 12.226337 12.337343 11.291454 10.024928 44 H 7.106638 8.266947 8.584623 7.808188 6.570886 45 H 5.425565 6.531675 6.839294 6.122491 4.929070 46 H 6.445982 7.431452 7.308701 6.148423 4.918931 47 H 6.776864 7.930189 8.081773 7.112760 5.802175 48 H 7.834090 8.936220 8.936434 7.821882 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508008 7.280131 7.282969 33 H 3.139218 3.621660 4.036803 4.063078 3.627599 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342878 9.153827 10.523867 11.167555 10.521959 38 H 10.066861 10.649184 12.035362 12.863330 12.395626 39 H 8.171917 8.212960 9.498124 10.629524 10.606121 40 H 5.914427 6.148802 7.488487 8.494830 8.333471 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655699 4.738554 5.443710 5.226123 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951182 4.913306 0.000000 35 H 2.828817 7.122949 4.811886 3.496324 0.000000 36 H 7.851829 8.679528 8.565703 5.249569 5.203898 37 H 9.143899 8.289899 9.273570 5.652624 6.815310 38 H 11.048045 9.038303 10.897412 7.041292 8.943657 39 H 9.463332 7.351705 9.479868 5.038532 8.087412 40 H 7.142097 6.430525 7.563356 2.781897 5.629953 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069718 4.830282 6.932728 6.061383 43 H 2.135737 8.075734 4.155197 6.558952 4.571773 44 H 2.797206 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015034 46 H 4.249165 7.395449 6.230514 2.672555 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069276 7.893230 5.738729 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316983 0.000000 38 H 4.715537 2.459456 0.000000 39 H 6.298279 4.957898 4.302202 0.000000 40 H 4.757943 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819070 10.110473 7.368317 5.462777 42 H 11.093417 12.250854 13.935303 11.606014 9.513820 43 H 9.719743 11.166003 13.144034 11.567559 9.251557 44 H 6.045243 7.113556 9.073848 8.325063 6.127962 45 H 4.822888 5.519171 7.348683 6.698169 4.618192 46 H 5.815415 6.883756 8.458291 6.373336 4.036073 47 H 5.374414 6.967087 8.861967 7.529201 5.141346 48 H 6.704214 8.114517 9.926686 8.087051 5.700447 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399379 6.061011 4.768275 4.400704 47 H 4.899461 6.879769 5.990692 4.923653 4.818292 48 H 3.557226 5.138038 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821698745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000007 -0.000008 0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2826 406. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000000956 -0.000000793 2 9 0.000000004 -0.000000199 -0.000000173 3 9 0.000000948 0.000001271 0.000000545 4 8 0.000000224 0.000000319 0.000000151 5 7 -0.000000562 0.000000313 0.000000539 6 7 -0.000000654 0.000000309 0.000000697 7 7 -0.000000865 0.000000753 0.000001034 8 7 0.000000036 -0.000000374 -0.000000224 9 7 -0.000000271 -0.000000117 0.000000150 10 6 -0.000000849 0.000000585 0.000001094 11 6 -0.000000656 0.000000422 0.000000699 12 6 -0.000000436 -0.000000070 0.000000186 13 6 0.000000144 0.000000118 0.000000014 14 6 0.000000280 -0.000000265 -0.000000377 15 6 0.000000772 -0.000000139 -0.000000564 16 6 0.000000071 -0.000000479 -0.000000470 17 6 -0.000000125 -0.000000992 -0.000000712 18 6 -0.000000109 -0.000000627 -0.000000457 19 6 -0.000000363 -0.000000122 -0.000000053 20 6 -0.000000163 -0.000000494 -0.000000405 21 6 -0.000000431 -0.000000746 -0.000000427 22 6 -0.000000443 -0.000000658 -0.000000270 23 6 -0.000000241 -0.000000285 -0.000000124 24 6 -0.000000015 -0.000000019 -0.000000053 25 6 0.000000053 -0.000000153 -0.000000105 26 6 0.000000307 0.000000313 0.000000098 27 6 0.000000538 0.000000700 0.000000289 28 6 0.000000704 0.000000908 0.000000381 29 6 0.000000657 0.000000754 0.000000271 30 6 0.000000413 0.000000378 0.000000082 31 6 0.000000248 0.000000158 0.000000016 32 1 -0.000000940 0.000000791 0.000001235 33 1 -0.000000549 0.000000400 0.000000712 34 1 0.000000152 0.000000171 0.000000047 35 1 0.000000163 -0.000000430 -0.000000473 36 1 -0.000000385 -0.000001236 -0.000000843 37 1 -0.000000640 -0.000001023 -0.000000515 38 1 -0.000000695 -0.000000834 -0.000000330 39 1 0.000000186 0.000000248 0.000000103 40 1 0.000000269 0.000000044 -0.000000086 41 1 0.000000590 0.000000830 0.000000361 42 1 0.000000788 0.000000928 0.000000344 43 1 0.000000348 0.000000244 0.000000005 44 1 -0.000000482 -0.000000224 0.000000100 45 1 -0.000000522 -0.000000234 0.000000081 46 1 0.000000872 0.000000068 -0.000000451 47 1 0.000000871 -0.000000371 -0.000000822 48 1 0.000000911 0.000000019 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000021 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 37 DE= -3.14D-11 DEPred=-1.79D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00281 0.00306 0.00339 0.00767 Eigenvalues --- 0.00955 0.01113 0.01285 0.01448 0.01619 Eigenvalues --- 0.01794 0.01875 0.02001 0.02051 0.02068 Eigenvalues --- 0.02129 0.02138 0.02171 0.02174 0.02179 Eigenvalues --- 0.02185 0.02203 0.02205 0.02212 0.02229 Eigenvalues --- 0.02233 0.02255 0.02262 0.02280 0.02295 Eigenvalues --- 0.02352 0.02479 0.02508 0.03121 0.04152 Eigenvalues --- 0.04335 0.04613 0.04862 0.05097 0.05393 Eigenvalues --- 0.05521 0.05616 0.05962 0.06494 0.06550 Eigenvalues --- 0.07022 0.08239 0.08446 0.09505 0.12701 Eigenvalues --- 0.14871 0.15413 0.15701 0.15903 0.15993 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16011 0.16024 0.16175 0.16824 0.17804 Eigenvalues --- 0.19008 0.19115 0.20603 0.21813 0.22047 Eigenvalues --- 0.22373 0.22946 0.23203 0.23458 0.23660 Eigenvalues --- 0.24060 0.24479 0.24747 0.24883 0.24990 Eigenvalues --- 0.24996 0.25106 0.25674 0.25789 0.26447 Eigenvalues --- 0.27018 0.28859 0.29346 0.29794 0.30143 Eigenvalues --- 0.32066 0.33455 0.34053 0.34427 0.34491 Eigenvalues --- 0.34563 0.34688 0.34761 0.34810 0.35350 Eigenvalues --- 0.35413 0.35427 0.35453 0.35476 0.35544 Eigenvalues --- 0.35662 0.35879 0.35955 0.36187 0.36488 Eigenvalues --- 0.38062 0.39620 0.41058 0.41841 0.42310 Eigenvalues --- 0.42962 0.43171 0.45399 0.45572 0.46109 Eigenvalues --- 0.46591 0.46798 0.46841 0.47204 0.47649 Eigenvalues --- 0.47663 0.48091 0.49308 0.51144 0.52101 Eigenvalues --- 0.52670 0.53428 0.54063 0.55989 0.59041 Eigenvalues --- 0.63546 0.66059 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.72753591D-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= 2.41846867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.579540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975977 6.687837 2 9 0 -2.023078 10.801302 2.789508 3 9 0 2.366688 9.389062 -0.064351 4 8 0 1.086732 8.436999 4.451647 5 7 0 1.114461 11.198085 5.101789 6 7 0 2.091483 10.926250 5.993004 7 7 0 2.730188 12.591059 4.598077 8 7 0 -0.482869 7.381285 6.490170 9 7 0 3.758070 4.204093 11.986489 10 6 0 3.034023 11.786253 5.648973 11 6 0 1.514384 12.187889 4.279503 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334933 4.370520 15 6 0 -1.352024 7.106934 3.450614 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180340 7.281644 8.048484 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978125 4.688842 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105062 6.381630 10.065758 22 6 0 0.823519 5.805772 10.917171 23 6 0 2.016627 5.283148 10.397744 24 6 0 2.264212 5.348834 9.020059 25 6 0 1.326453 5.924065 8.176593 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956447 28 6 0 1.280412 9.737412 0.642402 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973723 11.838117 6.182015 33 1 0 0.894710 12.578365 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212215 8.961748 4.133334 36 1 0 -2.730389 7.073645 8.954861 37 1 0 -1.012193 6.804220 10.485767 38 1 0 0.637334 5.764903 11.985035 39 1 0 3.188278 4.946524 8.618749 40 1 0 1.513903 5.969450 7.109678 41 1 0 1.956513 8.704839 2.401821 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470825 0.359335 44 1 0 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6.330051 9.535971 4.994581 5.905695 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590950 12.288606 8.010117 9.161436 20 C 3.984200 7.639254 9.498605 4.775619 6.034159 21 C 4.702320 8.726746 10.852340 6.096159 7.023280 22 C 6.076496 9.955769 11.653976 6.985388 7.936016 23 C 6.767347 10.230078 11.244398 6.794671 7.990464 24 C 6.296803 9.323627 9.942859 5.638583 7.133618 25 C 4.981335 8.001717 9.000080 4.499725 6.108571 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954244 6.967475 6.899095 4.785028 3.122805 33 H 6.805572 3.486270 4.993075 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058720 6.829351 37 H 4.426881 8.731033 11.375554 6.594093 7.267456 38 H 6.775037 10.816692 12.700901 8.005873 8.782152 39 H 7.122246 9.768147 9.788124 5.827921 7.466709 40 H 4.922781 7.383826 7.992977 3.651904 5.615140 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476170 44 H 4.164265 2.314247 6.132167 3.359784 2.074628 45 H 3.481069 3.835662 6.773970 2.735912 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170097 47 H 3.470106 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409222 6.406676 0.000000 9 N 9.158972 11.224365 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908455 0.000000 11 C 2.204736 1.319930 5.655043 11.321341 2.084722 12 C 2.427756 3.601762 3.378377 10.062881 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932299 3.173263 10.363431 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979684 8.013019 2.306442 7.761695 7.296487 18 C 5.196123 7.335222 1.378391 6.864398 6.497904 19 C 8.220320 10.347272 6.488971 1.162684 9.055949 20 C 5.585054 7.826873 2.462587 5.394847 6.797306 21 C 6.485808 8.745924 3.731873 4.832666 7.653221 22 C 7.216263 9.466069 4.877216 3.510043 8.270815 23 C 7.159046 9.356862 5.091051 2.592507 8.116421 24 C 6.348265 8.498287 4.251783 3.513082 7.307338 25 C 5.511369 7.695782 2.870742 4.835946 6.608321 26 C 4.061642 4.396076 4.436534 11.371212 4.692275 27 C 4.445006 4.492915 5.196916 11.546151 4.820962 28 C 5.540767 5.088469 6.546517 12.862531 5.686708 29 C 6.233796 5.569520 7.218166 13.948932 6.370596 30 C 5.967478 5.487221 6.696536 13.814747 6.273236 31 C 4.950140 4.922772 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310272 9.592536 1.081600 33 H 3.233526 2.147043 6.159792 12.272556 3.144870 34 H 3.195947 4.960905 1.948207 8.181639 4.320580 35 H 5.083252 6.149409 3.323127 10.952243 6.148008 36 H 6.845846 8.901760 3.349730 7.715257 8.146534 37 H 6.841700 9.064095 4.071607 5.636332 8.036609 38 H 8.041051 10.273441 5.836188 3.489287 9.063468 39 H 6.622282 8.649541 4.892467 3.495359 7.458234 40 H 5.113749 7.185624 2.522730 5.651199 6.187053 41 H 4.224864 4.530433 4.941353 10.740957 4.604360 42 H 7.184548 6.300252 8.291610 14.951852 7.201570 43 H 6.762871 6.169269 7.455341 14.724580 7.046102 44 H 3.255140 3.966814 4.099978 10.999757 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735767 46 H 5.630408 6.945454 2.992420 9.638417 6.652177 47 H 6.629852 7.923926 3.467617 10.533755 7.737187 48 H 6.094501 6.953719 4.181363 11.328551 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206070 4.787684 4.820749 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358206 8.983884 8.944996 8.925040 9.262444 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355597 6.411047 6.535319 6.147792 6.770606 22 C 9.234032 7.494115 7.604131 7.346402 7.885143 23 C 9.239078 7.691983 7.643404 7.547166 7.933261 24 C 8.355106 6.849541 6.613104 6.601600 6.869265 25 C 7.379574 5.649115 5.356454 5.239248 5.559522 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084929 4.352898 5.125936 5.100763 30 C 4.405551 4.397897 3.851229 4.424036 4.641588 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496189 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126042 5.746075 5.880038 4.951644 5.674304 37 H 8.595650 6.557741 6.822878 6.312837 7.049858 38 H 10.069717 8.353900 8.565207 8.278066 8.865379 39 H 8.606297 7.310187 6.957028 7.078427 7.210502 40 H 6.832194 5.163097 4.640628 4.613831 4.784993 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553789 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917332 11.890659 8.766155 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732517 7.881474 6.995814 8.833191 7.081995 33 H 5.738239 7.638297 7.222409 11.280775 8.078421 34 H 2.456341 4.208232 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684853 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644163 9.878810 44 H 3.395140 5.153347 5.022540 9.905038 6.144476 45 H 2.546478 3.916765 3.536377 8.150705 4.488629 46 H 2.767613 4.804087 4.193185 8.574666 5.087833 47 H 2.691685 4.484096 4.393338 9.424734 5.576524 48 H 3.436137 5.708156 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089725 9.051080 7.944780 6.731784 27 C 8.715129 9.626722 9.389012 8.169871 7.082036 28 C 10.098536 11.010787 10.749380 9.508555 8.444392 29 C 10.856258 11.868241 11.733485 10.547293 9.401778 30 C 10.335015 11.446572 11.474317 10.382477 9.148618 31 C 8.979815 10.114771 10.203111 9.163160 7.898200 32 H 7.841760 8.290638 8.035559 7.286132 6.779557 33 H 9.094810 10.055928 10.113137 9.207988 8.153794 34 H 5.126616 6.019090 5.867299 4.751585 3.563653 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274652 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066391 8.697492 7.426878 6.440315 42 H 11.933852 12.934974 12.771600 11.564913 10.440991 43 H 11.062535 12.226332 12.337346 11.291464 10.024937 44 H 7.106626 8.266939 8.584630 7.808207 6.570905 45 H 5.425552 6.531667 6.839301 6.122513 4.929093 46 H 6.445980 7.431448 7.308692 6.148409 4.918917 47 H 6.776867 7.930189 8.081764 7.112743 5.802159 48 H 7.834088 8.936217 8.936427 7.821872 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665722 6.508009 7.280131 7.282969 33 H 3.139216 3.621659 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342863 9.153812 10.523853 11.167541 10.521944 38 H 10.066851 10.649174 12.035352 12.863320 12.395616 39 H 8.171934 8.212978 9.498140 10.629540 10.606137 40 H 5.914447 6.148822 7.488505 8.494847 8.333487 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951188 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679515 8.565692 5.249567 5.203898 37 H 9.143884 8.289859 9.273539 5.652609 6.815305 38 H 11.048036 9.038278 10.897393 7.041283 8.943655 39 H 9.463349 7.351779 9.479912 5.038550 8.087416 40 H 7.142114 6.430594 7.563400 2.781925 5.629958 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069718 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575764 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395452 6.230514 2.672551 3.062344 47 H 4.431904 8.581359 6.845221 3.908531 2.517634 48 H 3.069277 7.893231 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819056 10.110462 7.368335 5.462799 42 H 11.093415 12.250839 13.935293 11.606030 9.513836 43 H 9.719740 11.165989 13.144025 11.567574 9.251573 44 H 6.045231 7.113529 9.073833 8.325092 6.127994 45 H 4.822877 5.519143 7.348668 6.698201 4.618230 46 H 5.815420 6.883758 8.458290 6.373318 4.036052 47 H 5.374422 6.967097 8.861971 7.529179 5.141320 48 H 6.704219 8.114518 9.926685 8.087038 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557226 5.138040 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820278035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000006 0.000007 -0.000008 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000148 -0.000000996 -0.000000711 2 9 0.000000006 -0.000000195 -0.000000166 3 9 0.000000954 0.000001262 0.000000547 4 8 0.000000247 0.000000313 0.000000142 5 7 -0.000000556 0.000000154 0.000000575 6 7 -0.000000780 0.000000426 0.000000688 7 7 -0.000000683 0.000000698 0.000001088 8 7 0.000000067 -0.000000307 -0.000000440 9 7 -0.000000347 -0.000000062 0.000000088 10 6 -0.000000832 0.000000634 0.000000970 11 6 -0.000000717 0.000000433 0.000000845 12 6 -0.000000322 -0.000000036 0.000000156 13 6 0.000000041 0.000000071 0.000000021 14 6 0.000000284 -0.000000242 -0.000000423 15 6 0.000000766 -0.000000114 -0.000000543 16 6 0.000000193 -0.000000523 -0.000000416 17 6 -0.000000330 -0.000000973 -0.000000695 18 6 -0.000000163 -0.000000573 -0.000000494 19 6 -0.000000390 -0.000000108 -0.000000099 20 6 -0.000000201 -0.000000506 -0.000000268 21 6 -0.000000410 -0.000000794 -0.000000281 22 6 -0.000000396 -0.000000701 -0.000000349 23 6 -0.000000215 -0.000000308 -0.000000010 24 6 0.000000075 -0.000000059 0.000000145 25 6 0.000000114 -0.000000145 -0.000000216 26 6 0.000000288 0.000000315 0.000000120 27 6 0.000000562 0.000000686 0.000000279 28 6 0.000000693 0.000000927 0.000000344 29 6 0.000000659 0.000000747 0.000000283 30 6 0.000000416 0.000000375 0.000000093 31 6 0.000000221 0.000000188 -0.000000024 32 1 -0.000000963 0.000000778 0.000001219 33 1 -0.000000593 0.000000444 0.000000657 34 1 0.000000154 0.000000157 0.000000067 35 1 0.000000169 -0.000000426 -0.000000473 36 1 -0.000000382 -0.000001233 -0.000000854 37 1 -0.000000639 -0.000001058 -0.000000544 38 1 -0.000000709 -0.000000851 -0.000000379 39 1 0.000000199 0.000000284 0.000000079 40 1 0.000000283 0.000000081 -0.000000147 41 1 0.000000604 0.000000813 0.000000367 42 1 0.000000790 0.000000928 0.000000347 43 1 0.000000358 0.000000242 0.000000012 44 1 -0.000000498 -0.000000213 0.000000089 45 1 -0.000000532 -0.000000248 0.000000095 46 1 0.000000881 0.000000062 -0.000000447 47 1 0.000000872 -0.000000370 -0.000000821 48 1 0.000000910 0.000000025 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000038 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 38 DE= 1.36D-12 DEPred=-3.58D-12 R=-3.81D-01 Trust test=-3.81D-01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00215 0.00250 0.00306 0.00330 0.00773 Eigenvalues --- 0.00955 0.01119 0.01312 0.01466 0.01621 Eigenvalues --- 0.01793 0.01875 0.01997 0.02052 0.02068 Eigenvalues --- 0.02129 0.02138 0.02171 0.02174 0.02179 Eigenvalues --- 0.02185 0.02203 0.02205 0.02214 0.02229 Eigenvalues --- 0.02233 0.02255 0.02262 0.02276 0.02294 Eigenvalues --- 0.02352 0.02483 0.02514 0.03120 0.04153 Eigenvalues --- 0.04362 0.04612 0.04859 0.05097 0.05398 Eigenvalues --- 0.05519 0.05616 0.05962 0.06494 0.06558 Eigenvalues --- 0.07017 0.08256 0.08475 0.09537 0.12704 Eigenvalues --- 0.14784 0.15534 0.15731 0.15911 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16011 0.16025 0.16177 0.16788 0.17850 Eigenvalues --- 0.19006 0.19225 0.20613 0.21971 0.22052 Eigenvalues --- 0.22372 0.22945 0.23217 0.23491 0.23662 Eigenvalues --- 0.24069 0.24526 0.24774 0.24910 0.24993 Eigenvalues --- 0.24996 0.25130 0.25686 0.25807 0.26597 Eigenvalues --- 0.27051 0.28857 0.29351 0.29807 0.30164 Eigenvalues --- 0.32124 0.33454 0.34056 0.34436 0.34490 Eigenvalues --- 0.34567 0.34690 0.34770 0.34820 0.35351 Eigenvalues --- 0.35414 0.35434 0.35454 0.35481 0.35547 Eigenvalues --- 0.35664 0.35882 0.35956 0.36188 0.36519 Eigenvalues --- 0.38158 0.39688 0.41054 0.41858 0.42318 Eigenvalues --- 0.42976 0.43315 0.45400 0.45771 0.46158 Eigenvalues --- 0.46584 0.46799 0.46846 0.47225 0.47648 Eigenvalues --- 0.47687 0.48098 0.49342 0.51188 0.52148 Eigenvalues --- 0.52803 0.53429 0.54062 0.56057 0.59109 Eigenvalues --- 0.63617 0.66103 1.26726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.30378207D-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= 2.14666189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005279 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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-0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.307941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961568 7.975945 6.687828 2 9 0 -2.023069 10.801324 2.789520 3 9 0 2.366665 9.389036 -0.064364 4 8 0 1.086722 8.436984 4.451639 5 7 0 1.114486 11.198067 5.101788 6 7 0 2.091508 10.926216 5.992996 7 7 0 2.730231 12.591017 4.598069 8 7 0 -0.482875 7.381299 6.490176 9 7 0 3.758090 4.204152 11.986500 10 6 0 3.034060 11.786204 5.648961 11 6 0 1.514418 12.187867 4.279502 12 6 0 -0.113706 10.439112 5.102065 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347740 8.334944 4.370524 15 6 0 -1.352054 7.106949 3.450613 16 6 0 -1.466697 7.890386 5.802421 17 6 0 -2.180357 7.281611 8.048473 18 6 0 -0.859635 7.036325 7.770413 19 6 0 2.978139 4.688889 11.273380 20 6 0 0.127335 6.443669 8.683991 21 6 0 -0.105106 6.381556 10.065750 22 6 0 0.823481 5.805711 10.917165 23 6 0 2.016636 5.283180 10.397751 24 6 0 2.264259 5.348944 9.020077 25 6 0 1.326492 5.924159 8.176608 26 6 0 0.056266 9.652057 2.717140 27 6 0 1.174304 9.306637 1.956441 28 6 0 1.280397 9.737399 0.642396 29 6 0 0.304989 10.513588 0.034950 30 6 0 -0.814915 10.866140 0.781480 31 6 0 -0.918332 10.434436 2.093906 32 1 0 3.973764 11.838053 6.181997 33 1 0 0.894746 12.578354 3.484235 34 1 0 0.938632 8.021948 5.322105 35 1 0 -2.212221 8.961770 4.133347 36 1 0 -2.730411 7.073598 8.954845 37 1 0 -1.012275 6.804072 10.485752 38 1 0 0.637264 5.764781 11.985021 39 1 0 3.188360 4.946705 8.618776 40 1 0 1.513973 5.969603 7.109701 41 1 0 1.956495 8.704815 2.401810 42 1 0 0.423436 10.832037 -0.994595 43 1 0 -1.610086 11.470847 0.359345 44 1 0 -0.937197 11.094425 4.812069 45 1 0 -0.271808 10.114798 6.132281 46 1 0 -0.462553 6.499247 3.630760 47 1 0 -2.238554 6.494199 3.634460 48 1 0 -1.357633 7.412372 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905135 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647768 4.245414 4.789462 0.000000 5 N 5.432477 3.917682 5.615129 2.836730 0.000000 6 N 5.892407 5.216091 6.255417 3.095424 1.350085 7 N 7.619879 5.391448 5.667729 4.469738 2.191958 8 N 2.556675 5.269119 7.423804 2.780959 4.364275 9 N 9.351799 12.709403 13.192513 9.045839 10.163796 10 C 7.179476 5.892449 6.231687 4.054995 2.080882 11 C 6.601119 4.081221 5.237266 3.779111 1.347518 12 C 4.085603 3.020716 5.826395 2.423344 1.443769 13 C 4.035308 2.888579 4.880697 1.401383 2.498485 14 C 2.846615 3.006438 5.880148 2.437949 3.846397 15 C 3.718233 3.812572 5.602843 2.952740 5.054447 16 C 1.739513 4.226190 7.166574 2.939954 4.253721 17 C 1.715735 6.330064 9.535973 4.994588 5.905723 18 C 2.544209 6.351228 8.793633 4.094436 5.323421 19 C 8.192200 11.590937 12.288601 8.010107 9.161395 20 C 3.984201 7.639253 9.498605 4.775618 6.034148 21 C 4.702319 8.726766 10.852363 6.096185 7.023326 22 C 6.076495 9.955782 11.653995 6.985407 7.936044 23 C 6.767350 10.230069 11.244395 6.794664 7.990431 24 C 6.296807 9.323598 9.942832 5.638547 7.133527 25 C 4.981340 8.001688 9.000053 4.499685 6.108483 26 C 5.261467 2.376907 3.625450 2.355150 3.032577 27 C 6.423567 3.626473 2.347800 2.643858 3.670735 28 C 7.592381 4.081050 1.341955 4.029755 4.695451 29 C 7.833953 3.618052 2.350530 4.942726 5.176547 30 C 6.917101 2.344368 3.608288 4.794485 4.743187 31 C 5.596705 1.356071 4.067210 3.683607 3.709829 32 H 7.954280 6.967475 6.899093 4.785020 3.122804 33 H 6.805611 3.486274 4.993080 4.257191 2.137746 34 H 4.132659 4.786501 5.737792 0.975652 3.188604 35 H 2.838793 2.285959 6.226518 3.355552 4.123818 36 H 2.450924 7.239302 10.615440 6.058728 6.829387 37 H 4.426878 8.731077 11.375598 6.594142 7.267556 38 H 6.775035 10.816718 12.700934 8.005906 8.782212 39 H 7.122251 9.768100 9.788075 5.827861 7.466571 40 H 4.922789 7.383777 7.992923 3.651822 5.614992 41 H 6.564187 4.514709 2.591989 2.242775 3.770300 42 H 8.867646 4.506202 2.593014 5.986459 6.146333 43 H 7.354627 2.554323 4.508660 5.764023 5.476172 44 H 4.164309 2.314245 6.132166 3.359784 2.074627 45 H 3.481110 3.835660 6.773971 2.735913 2.038921 46 H 4.215611 4.653038 5.478074 2.613221 5.170095 47 H 3.470069 4.394506 6.577949 3.936960 5.960058 48 H 4.611216 3.475399 4.884445 3.350821 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409203 6.406659 0.000000 9 N 9.158915 11.224300 7.634765 0.000000 10 C 1.321493 1.358091 5.699093 9.908387 0.000000 11 C 2.204736 1.319930 5.655029 11.321289 2.084722 12 C 2.427756 3.601762 3.378366 10.062852 3.467303 13 C 3.305711 4.411513 2.978559 10.030031 4.294134 14 C 4.601688 5.898795 2.479990 10.056641 5.722392 15 C 5.736604 6.932295 3.173276 10.363454 6.779835 16 C 4.681176 6.415653 1.303872 8.895480 5.954643 17 C 5.979712 8.013049 2.306442 7.761698 7.296517 18 C 5.196124 7.335224 1.378392 6.864399 6.497905 19 C 8.220268 10.347215 6.488970 1.162684 9.055887 20 C 5.585038 7.826859 2.462587 5.394848 6.797289 21 C 6.485859 8.745975 3.731880 4.832665 7.653275 22 C 7.216294 9.466100 4.877220 3.510043 8.270848 23 C 7.159003 9.356817 5.091051 2.592506 8.116371 24 C 6.348151 8.498171 4.251778 3.513082 7.307211 25 C 5.511259 7.695675 2.870735 4.835946 6.608204 26 C 4.061641 4.396075 4.436532 11.371201 4.692273 27 C 4.445006 4.492913 5.196914 11.546142 4.820960 28 C 5.540769 5.088469 6.546515 12.862523 5.686707 29 C 6.233797 5.569521 7.218165 13.948923 6.370597 30 C 5.967479 5.487223 6.696534 13.814736 6.273237 31 C 4.950141 4.922773 5.370144 12.591615 5.485172 32 H 2.100013 2.149920 6.310250 9.592456 1.081600 33 H 3.233526 2.147043 6.159781 12.272511 3.144870 34 H 3.195933 4.960892 1.948204 8.181630 4.320565 35 H 5.083249 6.149409 3.323126 10.952240 6.148006 36 H 6.845883 8.901799 3.349730 7.715264 8.146573 37 H 6.841812 9.064210 4.071620 5.636330 8.036729 38 H 8.041119 10.273513 5.836195 3.489286 9.063544 39 H 6.622111 8.649363 4.892459 3.495360 7.458040 40 H 5.113569 7.185451 2.522717 5.651199 6.186863 41 H 4.224863 4.530430 4.941352 10.740950 4.604357 42 H 7.184550 6.300254 8.291609 14.951843 7.201571 43 H 6.762873 6.169272 7.455339 14.724568 7.046104 44 H 3.255140 3.966814 4.099970 10.999729 4.117017 45 H 2.502611 4.183026 2.764897 9.243792 3.735768 46 H 5.630404 6.945447 2.992438 9.638448 6.652170 47 H 6.629849 7.923923 3.467631 10.533785 7.737182 48 H 6.094499 6.953716 4.181375 11.328575 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447447 2.969358 2.523794 1.504031 2.481515 17 C 7.206099 4.787711 4.820759 3.915364 4.675138 18 C 6.660404 4.388103 4.276861 3.672043 4.348349 19 C 10.358160 8.983858 8.944985 8.925042 9.262466 20 C 7.370166 5.371393 5.292236 4.935460 5.478757 21 C 8.355644 6.411085 6.535344 6.147801 6.770607 22 C 9.234061 7.494139 7.604148 7.346409 7.885149 23 C 9.239042 7.691962 7.643396 7.547168 7.933280 24 C 8.355010 6.849478 6.613070 6.601597 6.869297 25 C 7.379484 5.649051 5.356418 5.239243 5.559553 26 C 3.316251 2.517184 1.524913 2.537656 2.999820 27 C 3.716690 3.582795 2.533334 3.623906 3.667923 28 C 4.391823 4.724889 3.809145 4.772099 4.662097 29 C 4.720397 5.084929 4.352898 5.125935 5.100758 30 C 4.405555 4.397897 3.851229 4.424035 4.641584 31 C 3.710745 3.113915 2.564684 3.126539 3.619521 32 H 3.128936 4.453168 5.221414 6.623564 7.629426 33 H 1.081168 2.865433 3.577863 4.880654 5.914855 34 H 4.332832 2.645470 1.924003 2.496191 3.096280 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126079 5.746107 5.880050 4.951643 5.674288 37 H 8.595753 6.557822 6.822927 6.312853 7.049849 38 H 10.069780 8.353946 8.565237 8.278076 8.865378 39 H 8.606150 7.310091 6.956973 7.078419 7.210543 40 H 6.832045 5.162989 4.640560 4.613819 4.785039 41 H 3.981559 3.819017 2.722644 3.864015 3.820950 42 H 5.553793 6.132876 5.436723 6.177138 6.065354 43 H 5.064018 5.079076 4.700319 5.098261 5.354074 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171982 46 H 6.057201 4.220067 2.781304 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722973 3.030869 2.503319 3.718857 1.402549 22 C 5.979247 4.408028 3.774829 2.452903 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802350 24 C 5.543670 4.943058 3.763991 2.454113 2.424421 25 C 4.159894 3.762590 2.486173 3.720730 1.401893 26 C 3.865470 6.248569 5.763376 10.314050 6.775110 27 C 4.875676 7.243435 6.564564 10.553804 7.385978 28 C 6.130566 8.535672 7.917333 11.890652 8.766155 29 C 6.579041 8.991061 8.560671 12.937355 9.560425 30 C 5.872800 8.217206 7.969609 12.752476 9.104711 31 C 4.530560 6.854917 6.616142 11.508977 7.774887 32 H 6.732516 7.881504 6.995813 8.833119 7.081975 33 H 5.738245 7.638326 7.222414 11.280735 8.078413 34 H 2.456342 4.208239 3.193654 7.119448 3.801505 35 H 2.118839 4.260536 4.331868 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606814 2.938858 37 H 4.829096 2.744592 2.729525 4.584514 2.162162 38 H 6.867998 5.073083 4.649780 2.672765 3.408477 39 H 6.186006 5.882189 4.633842 2.675366 3.408082 40 H 3.779257 4.031219 2.684855 4.595675 2.150788 41 H 4.893434 7.143099 6.287794 9.791638 6.922746 42 H 7.643647 10.057949 9.637378 13.955930 10.631109 43 H 6.516696 8.774827 8.669030 13.644153 9.878809 44 H 3.395149 5.153378 5.022548 9.905013 6.144472 45 H 2.546483 3.916797 3.536384 8.150678 4.488622 46 H 2.767613 4.804075 4.193191 8.574696 5.087849 47 H 2.691682 4.484074 4.393338 9.424761 5.576535 48 H 3.436137 5.708145 5.405113 10.243414 6.527934 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045141 9.089742 9.051073 7.944749 6.731752 27 C 8.715153 9.626741 9.389007 8.169841 7.082005 28 C 10.098560 11.010805 10.749376 9.508526 8.444364 29 C 10.856280 11.868258 11.733480 10.547265 9.401751 30 C 10.335037 11.446588 11.474310 10.382449 9.148591 31 C 8.979837 10.114786 10.203103 9.163131 7.898170 32 H 7.841816 8.290672 8.035502 7.285990 6.779429 33 H 9.094854 10.055955 10.113106 9.207904 8.153716 34 H 5.126640 6.019108 5.867293 4.751551 3.563613 35 H 6.803737 8.074428 8.405832 7.547948 6.172319 36 H 2.933472 4.253045 5.274659 5.284450 4.287811 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269445 9.066411 8.697487 7.426847 6.440283 42 H 11.933875 12.934992 12.771595 11.564886 10.440964 43 H 11.062555 12.226347 12.337338 11.291436 10.024910 44 H 7.106664 8.266963 8.584610 7.808150 6.570849 45 H 5.425593 6.531692 6.839279 6.122448 4.929025 46 H 6.445984 7.431459 7.308719 6.148450 4.918958 47 H 6.776856 7.930187 8.081789 7.112791 5.802207 48 H 7.834092 8.936226 8.936447 7.821902 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508007 7.280131 7.282970 33 H 3.139220 3.621663 4.036806 4.063082 3.627603 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302259 8.319310 9.606208 10.030539 9.211753 37 H 8.342909 9.153858 10.523898 11.167585 10.521988 38 H 10.066881 10.649206 12.035384 12.863350 12.395645 39 H 8.171882 8.212925 9.498090 10.629491 10.606089 40 H 5.914387 6.148761 7.488450 8.494795 8.333437 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970037 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323264 3.655692 4.738547 5.443704 5.226118 47 H 4.009955 4.730027 5.643918 5.965029 5.411109 48 H 2.667388 3.193270 3.931819 4.240536 3.853224 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951171 4.913302 0.000000 35 H 2.828818 7.122947 4.811888 3.496324 0.000000 36 H 7.851837 8.679555 8.565727 5.249575 5.203898 37 H 9.143930 8.289986 9.273636 5.652655 6.815320 38 H 11.048064 9.038360 10.897452 7.041312 8.943662 39 H 9.463300 7.351560 9.479781 5.038495 8.087403 40 H 7.142061 6.430390 7.563269 2.781840 5.629944 41 H 3.369128 5.308142 4.159719 3.167093 4.521331 42 H 3.390762 8.069719 4.830286 6.932729 6.061384 43 H 2.135737 8.075735 4.155200 6.558952 4.571774 44 H 2.797205 5.152399 2.705773 3.635792 2.575765 45 H 4.102272 4.582244 3.800278 2.549818 3.015031 46 H 4.249161 7.395443 6.230512 2.672562 3.062344 47 H 4.431902 8.581352 6.845223 3.908538 2.517635 48 H 3.069272 7.893227 5.738730 3.764928 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316962 0.000000 38 H 4.715529 2.459454 0.000000 39 H 6.298291 4.957897 4.302202 0.000000 40 H 4.757957 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819101 10.110495 7.368280 5.462733 42 H 11.093420 12.250883 13.935323 11.605983 9.513787 43 H 9.719749 11.166032 13.144052 11.567528 9.251526 44 H 6.045267 7.113610 9.073879 8.325004 6.127899 45 H 4.822913 5.519231 7.348716 6.698104 4.618117 46 H 5.815405 6.883751 8.458293 6.373371 4.036114 47 H 5.374394 6.967064 8.861955 7.529245 5.141396 48 H 6.704204 8.114514 9.926688 8.087076 5.700473 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496662 6.399372 6.061006 4.768275 4.400705 47 H 4.899458 6.879766 5.990690 4.923654 4.818292 48 H 3.557226 5.138034 4.550287 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303385 0.0722007 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824181202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000020 -0.000020 0.000025 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2640 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2308 2108. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000000939 -0.000000887 2 9 0.000000035 -0.000000211 -0.000000216 3 9 0.000000968 0.000001278 0.000000517 4 8 0.000000249 0.000000347 0.000000113 5 7 -0.000000639 0.000000519 0.000000443 6 7 -0.000000467 0.000000208 0.000000701 7 7 -0.000001034 0.000000738 0.000001063 8 7 0.000000029 -0.000000360 -0.000000165 9 7 -0.000000283 -0.000000118 0.000000139 10 6 -0.000000849 0.000000597 0.000001165 11 6 -0.000000489 0.000000398 0.000000629 12 6 -0.000000572 -0.000000206 0.000000213 13 6 0.000000226 0.000000246 -0.000000031 14 6 0.000000224 -0.000000340 -0.000000248 15 6 0.000000798 -0.000000151 -0.000000535 16 6 -0.000000151 -0.000000431 -0.000000604 17 6 -0.000000167 -0.000000936 -0.000000731 18 6 -0.000000041 -0.000000730 -0.000000413 19 6 -0.000000203 -0.000000217 0.000000096 20 6 -0.000000079 -0.000000510 -0.000000390 21 6 -0.000000514 -0.000000694 -0.000000544 22 6 -0.000000466 -0.000000614 -0.000000221 23 6 -0.000000281 -0.000000262 -0.000000194 24 6 -0.000000078 -0.000000002 -0.000000241 25 6 0.000000060 -0.000000169 -0.000000059 26 6 0.000000323 0.000000312 0.000000078 27 6 0.000000536 0.000000716 0.000000277 28 6 0.000000694 0.000000868 0.000000500 29 6 0.000000647 0.000000779 0.000000224 30 6 0.000000414 0.000000378 0.000000076 31 6 0.000000234 0.000000151 0.000000113 32 1 -0.000000948 0.000000811 0.000001234 33 1 -0.000000544 0.000000361 0.000000736 34 1 0.000000131 0.000000183 0.000000073 35 1 0.000000171 -0.000000443 -0.000000465 36 1 -0.000000355 -0.000001251 -0.000000819 37 1 -0.000000641 -0.000000981 -0.000000498 38 1 -0.000000694 -0.000000823 -0.000000253 39 1 0.000000197 0.000000214 0.000000111 40 1 0.000000250 0.000000018 -0.000000066 41 1 0.000000582 0.000000850 0.000000357 42 1 0.000000785 0.000000931 0.000000340 43 1 0.000000336 0.000000250 -0.000000007 44 1 -0.000000467 -0.000000226 0.000000089 45 1 -0.000000520 -0.000000222 0.000000114 46 1 0.000000840 0.000000066 -0.000000475 47 1 0.000000868 -0.000000382 -0.000000837 48 1 0.000000910 -0.000000000 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000064 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 39 DE= 2.18D-11 DEPred=-2.31D-11 R=-9.46D-01 Trust test=-9.46D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00241 0.00292 0.00307 0.00346 0.00766 Eigenvalues --- 0.00956 0.01112 0.01288 0.01448 0.01619 Eigenvalues --- 0.01794 0.01875 0.01999 0.02050 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02179 Eigenvalues --- 0.02185 0.02203 0.02205 0.02213 0.02229 Eigenvalues --- 0.02233 0.02255 0.02262 0.02283 0.02294 Eigenvalues --- 0.02352 0.02480 0.02512 0.03121 0.04152 Eigenvalues --- 0.04334 0.04612 0.04865 0.05098 0.05386 Eigenvalues --- 0.05520 0.05616 0.05963 0.06493 0.06549 Eigenvalues --- 0.07023 0.08237 0.08447 0.09495 0.12696 Eigenvalues --- 0.14850 0.15396 0.15709 0.15904 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16012 0.16022 0.16174 0.16822 0.17808 Eigenvalues --- 0.19013 0.19099 0.20608 0.21809 0.22047 Eigenvalues --- 0.22378 0.22947 0.23206 0.23445 0.23658 Eigenvalues --- 0.24058 0.24487 0.24749 0.24894 0.24990 Eigenvalues --- 0.24996 0.25112 0.25684 0.25789 0.26433 Eigenvalues --- 0.27032 0.28849 0.29341 0.29792 0.30136 Eigenvalues --- 0.32055 0.33456 0.34068 0.34429 0.34492 Eigenvalues --- 0.34567 0.34689 0.34761 0.34806 0.35352 Eigenvalues --- 0.35413 0.35433 0.35454 0.35477 0.35546 Eigenvalues --- 0.35663 0.35882 0.35954 0.36189 0.36492 Eigenvalues --- 0.38037 0.39591 0.40945 0.41822 0.42321 Eigenvalues --- 0.42962 0.43210 0.45399 0.45630 0.46187 Eigenvalues --- 0.46594 0.46799 0.46837 0.47188 0.47645 Eigenvalues --- 0.47684 0.48092 0.49291 0.51181 0.52094 Eigenvalues --- 0.52672 0.53426 0.54064 0.55990 0.59046 Eigenvalues --- 0.63573 0.66047 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.93311552D-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= 2.40867441D-03 Quartic linear search produced a step of -0.68180. Iteration 1 RMS(Cart)= 0.00003595 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 0.00000 1.78424 A8 1.96209 0.00000 -0.00000 0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 -0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 0.00000 1.96925 A16 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 -0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 -0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 -0.00000 0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 0.00000 -0.00000 1.92841 A35 1.93046 0.00000 -0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 -0.00000 0.00000 2.13888 A41 2.16265 -0.00000 -0.00000 0.00000 -0.00000 2.16265 A42 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 0.00000 -0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 -0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 -0.00000 0.00000 -0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 0.00000 2.07363 A51 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 -0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 -0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 -0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 -0.00000 0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 -0.00000 0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 0.00000 2.10022 A63 2.10854 0.00000 -0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 -0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 0.00000 -0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 -0.00000 0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 0.00000 2.07178 A73 2.07600 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 -0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 -0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 -0.00000 0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 -0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00001 -0.00000 0.00001 3.11733 D3 0.00707 -0.00000 -0.00000 0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00001 -0.00000 0.00001 1.23066 D6 -0.87695 0.00000 0.00001 -0.00000 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00001 -0.00000 0.00001 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11116 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.863949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975966 6.687834 2 9 0 -2.023075 10.801309 2.789512 3 9 0 2.366680 9.389053 -0.064355 4 8 0 1.086729 8.436995 4.451644 5 7 0 1.114469 11.198079 5.101789 6 7 0 2.091491 10.926239 5.993001 7 7 0 2.730202 12.591045 4.598075 8 7 0 -0.482871 7.381289 6.490171 9 7 0 3.758076 4.204112 11.986493 10 6 0 3.034035 11.786237 5.648969 11 6 0 1.514395 12.187882 4.279503 12 6 0 -0.113716 10.439113 5.102064 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347733 8.334936 4.370521 15 6 0 -1.352033 7.106938 3.450614 16 6 0 -1.466691 7.890383 5.802419 17 6 0 -2.180346 7.281633 8.048480 18 6 0 -0.859628 7.036329 7.770413 19 6 0 2.978129 4.688858 11.273374 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105076 6.381606 10.065755 22 6 0 0.823507 5.805753 10.917169 23 6 0 2.016630 5.283159 10.397747 24 6 0 2.264227 5.348869 9.020065 25 6 0 1.326465 5.924095 8.176598 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174313 9.306646 1.956445 28 6 0 1.280407 9.737408 0.642400 29 6 0 0.304995 10.513590 0.034951 30 6 0 -0.814915 10.866133 0.781476 31 6 0 -0.918333 10.434429 2.093902 32 1 0 3.973736 11.838096 6.182009 33 1 0 0.894722 12.578361 3.484232 34 1 0 0.938637 8.021953 5.322107 35 1 0 -2.212217 8.961755 4.133338 36 1 0 -2.730397 7.073629 8.954855 37 1 0 -1.012220 6.804173 10.485762 38 1 0 0.637312 5.764864 11.985031 39 1 0 3.188304 4.946582 8.618758 40 1 0 1.513925 5.969498 7.109686 41 1 0 1.956507 8.704831 2.401817 42 1 0 0.423444 10.832039 -0.994594 43 1 0 -1.610089 11.470833 0.359338 44 1 0 -0.937212 11.094419 4.812066 45 1 0 -0.271817 10.114799 6.132281 46 1 0 -0.462530 6.499242 3.630768 47 1 0 -2.238530 6.494183 3.634458 48 1 0 -1.357608 7.412358 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905122 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789462 0.000000 5 N 5.432451 3.917681 5.615127 2.836731 0.000000 6 N 5.892383 5.216091 6.255416 3.095427 1.350085 7 N 7.619853 5.391447 5.667729 4.469741 2.191958 8 N 2.556675 5.269122 7.423805 2.780962 4.364285 9 N 9.351797 12.709412 13.192518 9.045846 10.163827 10 C 7.179451 5.892448 6.231687 4.054999 2.080882 11 C 6.601093 4.081219 5.237264 3.779112 1.347518 12 C 4.085578 3.020717 5.826395 2.423343 1.443769 13 C 4.035298 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846398 15 C 3.718248 3.812575 5.602846 2.952740 5.054448 16 C 1.739513 4.226187 7.166574 2.939954 4.253719 17 C 1.715735 6.330055 9.535972 4.994583 5.905704 18 C 2.544208 6.351225 8.793633 4.094435 5.323418 19 C 8.192199 11.590945 12.288605 8.010114 9.161422 20 C 3.984201 7.639254 9.498605 4.775619 6.034156 21 C 4.702320 8.726752 10.852348 6.096168 7.023294 22 C 6.076496 9.955773 11.653982 6.985394 7.936025 23 C 6.767348 10.230075 11.244398 6.794669 7.990454 24 C 6.296805 9.323618 9.942851 5.638572 7.133589 25 C 4.981337 8.001708 9.000072 4.499713 6.108543 26 C 5.261460 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833948 3.618052 2.350530 4.942726 5.176545 30 C 6.917094 2.344368 3.608288 4.794485 4.743185 31 C 5.596696 1.356071 4.067210 3.683607 3.709828 32 H 7.954256 6.967475 6.899094 4.785025 3.122804 33 H 6.805585 3.486271 4.993077 4.257190 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188610 35 H 2.838792 2.285958 6.226517 3.355553 4.123819 36 H 2.450925 7.239293 10.615439 6.058723 6.829363 37 H 4.426880 8.731047 11.375568 6.594108 7.267488 38 H 6.775036 10.816700 12.700912 8.005883 8.782171 39 H 7.122248 9.768133 9.788109 5.827902 7.466665 40 H 4.922784 7.383811 7.992960 3.651879 5.615093 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354618 2.554323 4.508660 5.764023 5.476171 44 H 4.164279 2.314246 6.132167 3.359784 2.074628 45 H 3.481083 3.835661 6.773970 2.735912 2.038921 46 H 4.215626 4.653041 5.478081 2.613221 5.170097 47 H 3.470094 4.394506 6.577952 3.936960 5.960059 48 H 4.611230 3.475404 4.884446 3.350819 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406671 0.000000 9 N 9.158953 11.224344 7.634765 0.000000 10 C 1.321493 1.358091 5.699106 9.908433 0.000000 11 C 2.204736 1.319930 5.655039 11.321324 2.084722 12 C 2.427756 3.601762 3.378373 10.062871 3.467303 13 C 3.305712 4.411514 2.978562 10.030039 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173267 10.363438 6.779838 16 C 4.681176 6.415652 1.303872 8.895479 5.954643 17 C 5.979693 8.013029 2.306442 7.761696 7.296498 18 C 5.196123 7.335223 1.378391 6.864398 6.497905 19 C 8.220303 10.347254 6.488971 1.162684 9.055929 20 C 5.585049 7.826869 2.462587 5.394847 6.797301 21 C 6.485824 8.745940 3.731875 4.832666 7.653238 22 C 7.216273 9.466078 4.877217 3.510043 8.270826 23 C 7.159032 9.356847 5.091051 2.592506 8.116405 24 C 6.348229 8.498250 4.251781 3.513082 7.307298 25 C 5.511334 7.695748 2.870740 4.835946 6.608284 26 C 4.061641 4.396076 4.436533 11.371209 4.692274 27 C 4.445006 4.492914 5.196916 11.546148 4.820961 28 C 5.540768 5.088469 6.546516 12.862529 5.686708 29 C 6.233796 5.569520 7.218166 13.948929 6.370596 30 C 5.967478 5.487221 6.696535 13.814744 6.273236 31 C 4.950140 4.922772 5.370146 12.591624 5.485171 32 H 2.100013 2.149920 6.310265 9.592510 1.081600 33 H 3.233526 2.147043 6.159788 12.272542 3.144870 34 H 3.195942 4.960901 1.948206 8.181636 4.320575 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845859 8.901773 3.349730 7.715259 8.146547 37 H 6.841735 9.064131 4.071611 5.636331 8.036647 38 H 8.041072 10.273464 5.836190 3.489286 9.063492 39 H 6.622228 8.649485 4.892465 3.495359 7.458172 40 H 5.113692 7.185570 2.522726 5.651199 6.186993 41 H 4.224864 4.530432 4.941353 10.740955 4.604359 42 H 7.184549 6.300252 8.291610 14.951849 7.201570 43 H 6.762872 6.169270 7.455340 14.724576 7.046103 44 H 3.255140 3.966814 4.099975 10.999748 4.117017 45 H 2.502611 4.183026 2.764906 9.243812 3.735767 46 H 5.630406 6.945451 2.992426 9.638427 6.652174 47 H 6.629851 7.923925 3.467621 10.533765 7.737185 48 H 6.094500 6.953717 4.181366 11.328558 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206079 4.787693 4.820752 3.915364 4.675146 18 C 6.660401 4.388099 4.276859 3.672042 4.348346 19 C 10.358191 8.983876 8.944993 8.925040 9.262451 20 C 7.370173 5.371397 5.292237 4.935459 5.478750 21 C 8.355612 6.411058 6.535327 6.147795 6.770606 22 C 9.234041 7.494122 7.604137 7.346404 7.885145 23 C 9.239067 7.691976 7.643402 7.547167 7.933267 24 C 8.355075 6.849521 6.613093 6.601599 6.869275 25 C 7.379546 5.649095 5.356443 5.239247 5.559532 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100762 30 C 4.405552 4.397897 3.851229 4.424036 4.641587 31 C 3.710743 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623568 7.629429 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332839 2.645474 1.924004 2.496189 3.096274 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126055 5.746086 5.880042 4.951644 5.674299 37 H 8.595682 6.557767 6.822894 6.312842 7.049855 38 H 10.069737 8.353914 8.565217 8.278069 8.865378 39 H 8.606250 7.310156 6.957011 7.078425 7.210515 40 H 6.832147 5.163063 4.640607 4.613827 4.785007 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064015 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722969 3.030873 2.503319 3.718857 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429825 2.802349 24 C 5.543672 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314057 6.775111 27 C 4.875676 7.243432 6.564563 10.553809 7.385978 28 C 6.130566 8.535670 7.917332 11.890657 8.766155 29 C 6.579041 8.991058 8.560670 12.937361 9.560425 30 C 5.872798 8.217200 7.969607 12.752483 9.104712 31 C 4.530559 6.854910 6.616140 11.508984 7.774887 32 H 6.732517 7.881484 6.995814 8.833168 7.081989 33 H 5.738241 7.638307 7.222411 11.280762 8.078419 34 H 2.456342 4.208234 3.193652 7.119454 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672765 3.408477 39 H 6.186010 5.882183 4.633841 2.675365 3.408082 40 H 3.779261 4.031211 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287793 9.791643 6.922746 42 H 7.643646 10.057946 9.637377 13.955935 10.631109 43 H 6.516695 8.774821 8.669028 13.644160 9.878810 44 H 3.395143 5.153357 5.022543 9.905030 6.144475 45 H 2.546480 3.916776 3.536380 8.150696 4.488626 46 H 2.767613 4.804082 4.193187 8.574675 5.087837 47 H 2.691684 4.484089 4.393338 9.424743 5.576528 48 H 3.436137 5.708152 5.405110 10.243399 6.527926 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045125 9.089730 9.051078 7.944771 6.731774 27 C 8.715137 9.626728 9.389011 8.169862 7.082027 28 C 10.098544 11.010793 10.749379 9.508546 8.444384 29 C 10.856265 11.868246 11.733484 10.547285 9.401770 30 C 10.335022 11.446578 11.474315 10.382469 9.148610 31 C 8.979822 10.114776 10.203108 9.163151 7.898191 32 H 7.841778 8.290649 8.035541 7.286087 6.779517 33 H 9.094824 10.055936 10.113127 9.207961 8.153770 34 H 5.126624 6.019096 5.867297 4.751574 3.563641 35 H 6.803733 8.074425 8.405833 7.547953 6.172325 36 H 2.933479 4.253048 5.274655 5.284441 4.287801 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269428 9.066398 8.697491 7.426869 6.440306 42 H 11.933860 12.934980 12.771599 11.564905 10.440983 43 H 11.062541 12.226337 12.337343 11.291455 10.024929 44 H 7.106638 8.266946 8.584623 7.808189 6.570887 45 H 5.425565 6.531675 6.839294 6.122492 4.929071 46 H 6.445981 7.431451 7.308700 6.148422 4.918930 47 H 6.776864 7.930189 8.081772 7.112759 5.802174 48 H 7.834089 8.936220 8.936433 7.821882 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508009 7.280131 7.282969 33 H 3.139217 3.621660 4.036803 4.063078 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342877 9.153827 10.523867 11.167555 10.521958 38 H 10.066861 10.649184 12.035362 12.863329 12.395625 39 H 8.171918 8.212962 9.498125 10.629525 10.606122 40 H 5.914428 6.148803 7.488488 8.494831 8.333472 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323269 3.655699 4.738554 5.443711 5.226124 47 H 4.009956 4.730029 5.643920 5.965032 5.411111 48 H 2.667390 3.193271 3.931821 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951183 4.913306 0.000000 35 H 2.828816 7.122949 4.811886 3.496324 0.000000 36 H 7.851829 8.679529 8.565704 5.249570 5.203898 37 H 9.143898 8.289899 9.273570 5.652624 6.815309 38 H 11.048044 9.038304 10.897412 7.041292 8.943657 39 H 9.463333 7.351709 9.479870 5.038533 8.087412 40 H 7.142098 6.430529 7.563359 2.781899 5.629954 41 H 3.369128 5.308145 4.159717 3.167093 4.521331 42 H 3.390762 8.069718 4.830282 6.932728 6.061382 43 H 2.135737 8.075734 4.155196 6.558952 4.571773 44 H 2.797206 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015034 46 H 4.249166 7.395448 6.230513 2.672554 3.062344 47 H 4.431903 8.581356 6.845221 3.908533 2.517634 48 H 3.069276 7.893229 5.738729 3.764920 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.715537 2.459456 0.000000 39 H 6.298278 4.957897 4.302202 0.000000 40 H 4.757943 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819070 10.110473 7.368319 5.462779 42 H 11.093417 12.250853 13.935302 11.606016 9.513821 43 H 9.719743 11.166003 13.144033 11.567560 9.251558 44 H 6.045243 7.113554 9.073847 8.325064 6.127964 45 H 4.822889 5.519170 7.348683 6.698170 4.618194 46 H 5.815415 6.883755 8.458290 6.373335 4.036071 47 H 5.374413 6.967087 8.861966 7.529200 5.141344 48 H 6.704214 8.114517 9.926685 8.087050 5.700446 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399379 6.061011 4.768275 4.400704 47 H 4.899460 6.879768 5.990692 4.923653 4.818292 48 H 3.557225 5.138038 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821527507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000013 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2872 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1334 708. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000000982 -0.000000884 2 9 -0.000000010 -0.000000188 -0.000000162 3 9 0.000000961 0.000001266 0.000000533 4 8 0.000000217 0.000000311 0.000000135 5 7 -0.000000655 0.000000443 0.000000285 6 7 -0.000000476 0.000000243 0.000000990 7 7 -0.000001119 0.000000625 0.000000943 8 7 0.000000036 -0.000000344 -0.000000306 9 7 -0.000000215 -0.000000143 0.000000191 10 6 -0.000000807 0.000000607 0.000001052 11 6 -0.000000473 0.000000648 0.000000692 12 6 -0.000000576 -0.000000213 0.000000151 13 6 0.000000135 0.000000124 -0.000000024 14 6 0.000000266 -0.000000257 -0.000000270 15 6 0.000000761 -0.000000146 -0.000000568 16 6 -0.000000114 -0.000000378 -0.000000631 17 6 -0.000000096 -0.000000986 -0.000000747 18 6 -0.000000093 -0.000000725 -0.000000148 19 6 -0.000000353 -0.000000139 -0.000000005 20 6 -0.000000067 -0.000000497 -0.000000631 21 6 -0.000000518 -0.000000733 -0.000000503 22 6 -0.000000455 -0.000000686 -0.000000162 23 6 -0.000000172 -0.000000298 -0.000000266 24 6 -0.000000083 0.000000052 -0.000000171 25 6 0.000000068 -0.000000145 0.000000025 26 6 0.000000327 0.000000320 0.000000067 27 6 0.000000479 0.000000718 0.000000318 28 6 0.000000681 0.000000911 0.000000406 29 6 0.000000665 0.000000749 0.000000269 30 6 0.000000401 0.000000382 0.000000096 31 6 0.000000330 0.000000111 0.000000024 32 1 -0.000000954 0.000000774 0.000001238 33 1 -0.000000509 0.000000346 0.000000805 34 1 0.000000175 0.000000179 0.000000056 35 1 0.000000202 -0.000000451 -0.000000460 36 1 -0.000000403 -0.000001248 -0.000000805 37 1 -0.000000698 -0.000001024 -0.000000477 38 1 -0.000000718 -0.000000854 -0.000000274 39 1 0.000000181 0.000000278 0.000000134 40 1 0.000000273 0.000000062 -0.000000067 41 1 0.000000588 0.000000833 0.000000353 42 1 0.000000789 0.000000929 0.000000345 43 1 0.000000349 0.000000249 0.000000004 44 1 -0.000000449 -0.000000213 0.000000113 45 1 -0.000000509 -0.000000223 0.000000114 46 1 0.000000864 0.000000068 -0.000000460 47 1 0.000000887 -0.000000366 -0.000000828 48 1 0.000000911 0.000000010 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000051 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 40 DE= -1.46D-11 DEPred=-3.86D-11 R= 3.77D-01 Trust test= 3.77D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00212 0.00250 0.00305 0.00330 0.00774 Eigenvalues --- 0.00956 0.01119 0.01318 0.01467 0.01622 Eigenvalues --- 0.01793 0.01875 0.01997 0.02052 0.02068 Eigenvalues --- 0.02129 0.02138 0.02171 0.02174 0.02179 Eigenvalues --- 0.02186 0.02203 0.02205 0.02214 0.02229 Eigenvalues --- 0.02234 0.02255 0.02262 0.02274 0.02294 Eigenvalues --- 0.02351 0.02484 0.02518 0.03120 0.04153 Eigenvalues --- 0.04370 0.04611 0.04856 0.05098 0.05398 Eigenvalues --- 0.05518 0.05616 0.05964 0.06495 0.06552 Eigenvalues --- 0.07020 0.08258 0.08477 0.09548 0.12702 Eigenvalues --- 0.14763 0.15549 0.15740 0.15910 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16012 0.16023 0.16176 0.16779 0.17868 Eigenvalues --- 0.19004 0.19250 0.20614 0.21986 0.22054 Eigenvalues --- 0.22374 0.22947 0.23218 0.23494 0.23639 Eigenvalues --- 0.24074 0.24521 0.24766 0.24912 0.24993 Eigenvalues --- 0.24996 0.25146 0.25690 0.25805 0.26615 Eigenvalues --- 0.27070 0.28850 0.29335 0.29828 0.30156 Eigenvalues --- 0.32214 0.33468 0.34074 0.34439 0.34495 Eigenvalues --- 0.34569 0.34689 0.34774 0.34818 0.35357 Eigenvalues --- 0.35418 0.35432 0.35453 0.35482 0.35548 Eigenvalues --- 0.35665 0.35880 0.35955 0.36193 0.36512 Eigenvalues --- 0.38176 0.39791 0.40939 0.41807 0.42325 Eigenvalues --- 0.42982 0.43335 0.45398 0.45810 0.46196 Eigenvalues --- 0.46601 0.46802 0.46842 0.47234 0.47657 Eigenvalues --- 0.47698 0.48099 0.49324 0.51226 0.52174 Eigenvalues --- 0.52791 0.53427 0.54114 0.56070 0.59128 Eigenvalues --- 0.63643 0.66096 1.26724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.64472810D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70572 0.29428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001024 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 -0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 -0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 -0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 -0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 0.00000 -0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 -0.00000 0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 -0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 -0.00000 0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 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2.04876 R50 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 -0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 -0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 -0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 -0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 0.00000 2.14994 A12 1.92885 0.00000 -0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 -0.00000 0.00000 0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.380238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975963 6.687833 2 9 0 -2.023072 10.801313 2.789516 3 9 0 2.366677 9.389048 -0.064357 4 8 0 1.086728 8.436991 4.451643 5 7 0 1.114473 11.198078 5.101785 6 7 0 2.091500 10.926236 5.992993 7 7 0 2.730204 12.591045 4.598065 8 7 0 -0.482872 7.381292 6.490174 9 7 0 3.758076 4.204116 11.986495 10 6 0 3.034043 11.786235 5.648957 11 6 0 1.514396 12.187882 4.279498 12 6 0 -0.113712 10.439112 5.102065 13 6 0 -0.055710 9.197587 4.168442 14 6 0 -1.347733 8.334938 4.370523 15 6 0 -1.352037 7.106941 3.450615 16 6 0 -1.466692 7.890384 5.802420 17 6 0 -2.180348 7.281629 8.048479 18 6 0 -0.859630 7.036328 7.770414 19 6 0 2.978129 4.688861 11.273376 20 6 0 0.127338 6.443666 8.683991 21 6 0 -0.105086 6.381590 10.065755 22 6 0 0.823497 5.805738 10.917169 23 6 0 2.016629 5.283161 10.397749 24 6 0 2.264234 5.348887 9.020070 25 6 0 1.326472 5.924112 8.176602 26 6 0 0.056270 9.652057 2.717141 27 6 0 1.174312 9.306644 1.956445 28 6 0 1.280405 9.737405 0.642400 29 6 0 0.304994 10.513589 0.034951 30 6 0 -0.814914 10.866135 0.781479 31 6 0 -0.918332 10.434431 2.093905 32 1 0 3.973746 11.838094 6.181992 33 1 0 0.894719 12.578362 3.484231 34 1 0 0.938637 8.021951 5.322107 35 1 0 -2.212216 8.961759 4.133341 36 1 0 -2.730400 7.073623 8.954854 37 1 0 -1.012237 6.804143 10.485760 38 1 0 0.637295 5.764836 11.985029 39 1 0 3.188318 4.946613 8.618764 40 1 0 1.513938 5.969527 7.109692 41 1 0 1.956505 8.704827 2.401816 42 1 0 0.423442 10.832039 -0.994593 43 1 0 -1.610087 11.470837 0.359342 44 1 0 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6.330056 9.535972 4.994585 5.905712 18 C 2.544209 6.351225 8.793634 4.094436 5.323423 19 C 8.192199 11.590944 12.288606 8.010114 9.161423 20 C 3.984201 7.639253 9.498606 4.775620 6.034159 21 C 4.702319 8.726756 10.852354 6.096174 7.023309 22 C 6.076496 9.955776 11.653988 6.985400 7.936038 23 C 6.767348 10.230073 11.244399 6.794669 7.990454 24 C 6.296805 9.323612 9.942847 5.638566 7.133578 25 C 4.981337 8.001702 9.000068 4.499706 6.108532 26 C 5.261461 2.376907 3.625450 2.355150 3.032574 27 C 6.423563 3.626473 2.347800 2.643858 3.670732 28 C 7.592378 4.081050 1.341955 4.029755 4.695447 29 C 7.833949 3.618052 2.350530 4.942726 5.176542 30 C 6.917095 2.344368 3.608288 4.794485 4.743181 31 C 5.596697 1.356071 4.067210 3.683607 3.709825 32 H 7.954268 6.967470 6.899085 4.785027 3.122804 33 H 6.805587 3.486264 4.993081 4.257194 2.137746 34 H 4.132656 4.786501 5.737791 0.975652 3.188612 35 H 2.838792 2.285958 6.226516 3.355552 4.123818 36 H 2.450925 7.239294 10.615439 6.058725 6.829372 37 H 4.426880 8.731056 11.375578 6.594120 7.267513 38 H 6.775036 10.816706 12.700920 8.005892 8.782190 39 H 7.122248 9.768123 9.788101 5.827891 7.466645 40 H 4.922785 7.383801 7.992951 3.651863 5.615069 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146327 43 H 7.354619 2.554323 4.508660 5.764023 5.476166 44 H 4.164281 2.314247 6.132169 3.359784 2.074627 45 H 3.481092 3.835663 6.773969 2.735910 2.038921 46 H 4.215622 4.653041 5.478080 2.613221 5.170098 47 H 3.470088 4.394507 6.577952 3.936960 5.960059 48 H 4.611226 3.475404 4.884446 3.350819 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406673 0.000000 9 N 9.158955 11.224349 7.634765 0.000000 10 C 1.321493 1.358091 5.699110 9.908438 0.000000 11 C 2.204736 1.319930 5.655040 11.321326 2.084722 12 C 2.427757 3.601762 3.378371 10.062867 3.467303 13 C 3.305711 4.411514 2.978562 10.030038 4.294136 14 C 4.601691 5.898796 2.479989 10.056640 5.722395 15 C 5.736607 6.932297 3.173269 10.363441 6.779838 16 C 4.681181 6.415655 1.303872 8.895480 5.954647 17 C 5.979706 8.013038 2.306442 7.761697 7.296510 18 C 5.196132 7.335230 1.378391 6.864399 6.497914 19 C 8.220305 10.347259 6.488971 1.162684 9.055934 20 C 5.585056 7.826876 2.462587 5.394847 6.797309 21 C 6.485846 8.745961 3.731877 4.832666 7.653262 22 C 7.216291 9.466098 4.877218 3.510043 8.270848 23 C 7.159035 9.356853 5.091051 2.592506 8.116411 24 C 6.348217 8.498241 4.251780 3.513082 7.307288 25 C 5.511322 7.695738 2.870738 4.835946 6.608273 26 C 4.061638 4.396072 4.436533 11.371208 4.692270 27 C 4.445001 4.492911 5.196916 11.546148 4.820957 28 C 5.540762 5.088464 6.546517 12.862529 5.686701 29 C 6.233790 5.569513 7.218166 13.948929 6.370588 30 C 5.967473 5.487213 6.696535 13.814743 6.273229 31 C 4.950136 4.922765 5.370146 12.591623 5.485165 32 H 2.100013 2.149920 6.310270 9.592518 1.081600 33 H 3.233526 2.147043 6.159788 12.272542 3.144870 34 H 3.195944 4.960904 1.948207 8.181636 4.320578 35 H 5.083252 6.149407 3.323126 10.952241 6.148007 36 H 6.845873 8.901784 3.349730 7.715261 8.146562 37 H 6.841769 9.064163 4.071614 5.636331 8.036684 38 H 8.041098 10.273492 5.836192 3.489287 9.063523 39 H 6.622203 8.649464 4.892463 3.495359 7.458149 40 H 5.113664 7.185546 2.522723 5.651199 6.186967 41 H 4.224859 4.530432 4.941353 10.740956 4.604356 42 H 7.184542 6.300244 8.291610 14.951849 7.201561 43 H 6.762867 6.169260 7.455340 14.724575 7.046095 44 H 3.255140 3.966813 4.099971 10.999742 4.117017 45 H 2.502611 4.183026 2.764903 9.243805 3.735768 46 H 5.630407 6.945453 2.992429 9.638431 6.652176 47 H 6.629853 7.923925 3.467623 10.533768 7.737186 48 H 6.094499 6.953716 4.181368 11.328561 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969355 2.523793 1.504031 2.481515 17 C 7.206086 4.787697 4.820754 3.915364 4.675144 18 C 6.660406 4.388100 4.276860 3.672042 4.348347 19 C 10.358193 8.983872 8.944992 8.925041 9.262454 20 C 7.370177 5.371396 5.292237 4.935459 5.478751 21 C 8.355628 6.411067 6.535332 6.147797 6.770605 22 C 9.234055 7.494128 7.604141 7.346405 7.885145 23 C 9.239069 7.691973 7.643401 7.547167 7.933269 24 C 8.355066 6.849509 6.613087 6.601598 6.869280 25 C 7.379536 5.649083 5.356436 5.239245 5.559537 26 C 3.316248 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391819 4.724888 3.809145 4.772099 4.662099 29 C 4.720390 5.084929 4.352897 5.125935 5.100761 30 C 4.405547 4.397897 3.851229 4.424036 4.641587 31 C 3.710738 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623569 7.629430 33 H 1.081168 2.865433 3.577863 4.880650 5.914854 34 H 4.332841 2.645473 1.924003 2.496190 3.096275 35 H 4.931214 2.743123 2.169646 1.093842 2.155545 36 H 8.126062 5.746090 5.880044 4.951643 5.674296 37 H 8.595709 6.557783 6.822904 6.312845 7.049852 38 H 10.069758 8.353925 8.565224 8.278071 8.865377 39 H 8.606231 7.310138 6.957001 7.078422 7.210521 40 H 6.832125 5.163041 4.640594 4.613824 4.785015 41 H 3.981561 3.819017 2.722644 3.864015 3.820952 42 H 5.553785 6.132876 5.436723 6.177139 6.065357 43 H 5.064008 5.079077 4.700319 5.098261 5.354078 44 H 2.736724 1.091636 2.188440 2.824575 4.233866 45 H 3.304696 1.091569 2.178220 2.725676 4.171983 46 H 6.057205 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596857 2.536034 1.469685 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208412 4.271925 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865469 6.248565 5.763375 10.314056 6.775111 27 C 4.875676 7.243433 6.564564 10.553809 7.385979 28 C 6.130566 8.535670 7.917333 11.890658 8.766156 29 C 6.579041 8.991058 8.560671 12.937361 9.560425 30 C 5.872798 8.217201 7.969607 12.752482 9.104712 31 C 4.530558 6.854911 6.616140 11.508983 7.774887 32 H 6.732523 7.881499 6.995825 8.833176 7.082000 33 H 5.738240 7.638310 7.222413 11.280763 8.078420 34 H 2.456343 4.208236 3.193654 7.119454 3.801507 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938857 37 H 4.829091 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882185 4.633841 2.675365 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287794 9.791644 6.922747 42 H 7.643646 10.057947 9.637378 13.955936 10.631110 43 H 6.516694 8.774822 8.669028 13.644159 9.878810 44 H 3.395141 5.153358 5.022540 9.905024 6.144471 45 H 2.546482 3.916782 3.536381 8.150689 4.488624 46 H 2.767613 4.804081 4.193188 8.574679 5.087840 47 H 2.691683 4.484085 4.393338 9.424746 5.576529 48 H 3.436137 5.708150 5.405111 10.243402 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089735 9.051078 7.944765 6.731769 27 C 8.715142 9.626733 9.389011 8.169857 7.082022 28 C 10.098549 11.010798 10.749379 9.508542 8.444379 29 C 10.856270 11.868251 11.733484 10.547280 9.401766 30 C 10.335027 11.446582 11.474314 10.382464 9.148605 31 C 8.979826 10.114779 10.203108 9.163146 7.898185 32 H 7.841806 8.290675 8.035550 7.286077 6.779507 33 H 9.094836 10.055947 10.113128 9.207952 8.153760 34 H 5.126630 6.019101 5.867297 4.751568 3.563634 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933477 4.253046 5.274656 5.284443 4.287804 37 H 1.085301 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156595 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066403 8.697491 7.426864 6.440301 42 H 11.933865 12.934985 12.771599 11.564901 10.440978 43 H 11.062545 12.226340 12.337343 11.291450 10.024924 44 H 7.106643 8.266949 8.584618 7.808176 6.570874 45 H 5.425573 6.531679 6.839289 6.122478 4.929056 46 H 6.445981 7.431452 7.308704 6.148428 4.918936 47 H 6.776860 7.930187 8.081775 7.112766 5.802182 48 H 7.834089 8.936221 8.936436 7.821886 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665715 6.508000 7.280121 7.282961 33 H 3.139217 3.621663 4.036805 4.063077 3.627594 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053843 4.100498 36 H 7.302254 8.319308 9.606206 10.030535 9.211747 37 H 8.342887 9.153837 10.523877 11.167564 10.521967 38 H 10.066868 10.649192 12.035370 12.863337 12.395632 39 H 8.171909 8.212953 9.498116 10.629517 10.606114 40 H 5.914417 6.148792 7.488478 8.494822 8.333462 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976086 4.913803 4.970041 4.038904 45 H 3.461930 4.492438 5.717570 6.137523 5.430522 46 H 3.323269 3.655698 4.738553 5.443710 5.226123 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528029 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951186 4.913308 0.000000 35 H 2.828816 7.122950 4.811882 3.496324 0.000000 36 H 7.851830 8.679546 8.565707 5.249572 5.203898 37 H 9.143908 8.289941 9.273591 5.652634 6.815313 38 H 11.048051 9.038341 10.897429 7.041300 8.943659 39 H 9.463324 7.351685 9.479853 5.038523 8.087409 40 H 7.142088 6.430502 7.563339 2.781883 5.629950 41 H 3.369128 5.308141 4.159722 3.167093 4.521331 42 H 3.390762 8.069708 4.830281 6.932728 6.061382 43 H 2.135737 8.075725 4.155190 6.558952 4.571772 44 H 2.797208 5.152399 2.705773 3.635793 2.575763 45 H 4.102274 4.582244 3.800277 2.549818 3.015037 46 H 4.249165 7.395450 6.230514 2.672556 3.062344 47 H 4.431903 8.581358 6.845220 3.908534 2.517635 48 H 3.069276 7.893228 5.738728 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.715534 2.459456 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298369 4.957753 2.475318 0.000000 41 H 8.220110 8.819081 10.110481 7.368309 5.462767 42 H 11.093417 12.250862 13.935310 11.606008 9.513812 43 H 9.719743 11.166011 13.144040 11.567551 9.251549 44 H 6.045244 7.113567 9.073854 8.325046 6.127943 45 H 4.822896 5.519188 7.348692 6.698149 4.618169 46 H 5.815412 6.883753 8.458290 6.373343 4.036082 47 H 5.374408 6.967079 8.861961 7.529211 5.141358 48 H 6.704211 8.114516 9.926685 8.087055 5.700453 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460163 5.969721 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496667 6.399378 6.061011 4.768274 4.400704 47 H 4.899459 6.879768 5.990692 4.923652 4.818294 48 H 3.557225 5.138038 4.550292 4.421019 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821376387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000007 -0.000003 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 755. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 -0.000000977 -0.000000675 2 9 0.000000011 -0.000000206 -0.000000169 3 9 0.000000940 0.000001274 0.000000556 4 8 0.000000267 0.000000306 0.000000170 5 7 -0.000000592 0.000000006 0.000000634 6 7 -0.000000850 0.000000532 0.000000547 7 7 -0.000000558 0.000000736 0.000001149 8 7 0.000000140 -0.000000365 -0.000000391 9 7 -0.000000409 -0.000000025 0.000000034 10 6 -0.000000815 0.000000632 0.000000990 11 6 -0.000000728 0.000000368 0.000000932 12 6 -0.000000260 -0.000000001 0.000000158 13 6 0.000000073 0.000000081 0.000000046 14 6 0.000000274 -0.000000247 -0.000000445 15 6 0.000000756 -0.000000114 -0.000000546 16 6 0.000000193 -0.000000574 -0.000000309 17 6 -0.000000395 -0.000000967 -0.000000658 18 6 -0.000000147 -0.000000505 -0.000000705 19 6 -0.000000168 -0.000000242 0.000000091 20 6 -0.000000256 -0.000000505 -0.000000124 21 6 -0.000000409 -0.000000772 -0.000000300 22 6 -0.000000537 -0.000000606 -0.000000348 23 6 -0.000000317 -0.000000268 0.000000014 24 6 0.000000126 -0.000000098 0.000000023 25 6 0.000000059 -0.000000118 -0.000000312 26 6 0.000000246 0.000000315 0.000000133 27 6 0.000000598 0.000000678 0.000000257 28 6 0.000000746 0.000000906 0.000000341 29 6 0.000000635 0.000000761 0.000000272 30 6 0.000000412 0.000000376 0.000000077 31 6 0.000000178 0.000000209 -0.000000003 32 1 -0.000000962 0.000000793 0.000001217 33 1 -0.000000646 0.000000472 0.000000581 34 1 0.000000144 0.000000162 0.000000061 35 1 0.000000150 -0.000000414 -0.000000490 36 1 -0.000000361 -0.000001223 -0.000000885 37 1 -0.000000565 -0.000001044 -0.000000561 38 1 -0.000000673 -0.000000831 -0.000000360 39 1 0.000000251 0.000000215 0.000000065 40 1 0.000000277 0.000000047 -0.000000158 41 1 0.000000611 0.000000818 0.000000376 42 1 0.000000793 0.000000929 0.000000342 43 1 0.000000353 0.000000239 0.000000012 44 1 -0.000000528 -0.000000201 0.000000072 45 1 -0.000000542 -0.000000266 0.000000078 46 1 0.000000892 0.000000057 -0.000000443 47 1 0.000000873 -0.000000367 -0.000000821 48 1 0.000000912 0.000000025 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000044 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 41 DE= -3.18D-12 DEPred=-6.38D-12 R= 4.99D-01 Trust test= 4.99D-01 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00244 0.00272 0.00304 0.00340 0.00768 Eigenvalues --- 0.00955 0.01114 0.01287 0.01451 0.01620 Eigenvalues --- 0.01794 0.01875 0.02001 0.02050 0.02068 Eigenvalues --- 0.02129 0.02139 0.02170 0.02174 0.02179 Eigenvalues --- 0.02185 0.02203 0.02205 0.02213 0.02229 Eigenvalues --- 0.02233 0.02255 0.02262 0.02275 0.02294 Eigenvalues --- 0.02353 0.02480 0.02511 0.03120 0.04152 Eigenvalues --- 0.04343 0.04613 0.04861 0.05097 0.05390 Eigenvalues --- 0.05521 0.05616 0.05963 0.06494 0.06553 Eigenvalues --- 0.07030 0.08239 0.08458 0.09509 0.12696 Eigenvalues --- 0.14886 0.15422 0.15710 0.15904 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16011 0.16022 0.16174 0.16845 0.17817 Eigenvalues --- 0.19011 0.19106 0.20600 0.21833 0.22047 Eigenvalues --- 0.22379 0.22948 0.23207 0.23453 0.23673 Eigenvalues --- 0.24043 0.24507 0.24758 0.24899 0.24988 Eigenvalues --- 0.24997 0.25098 0.25689 0.25787 0.26487 Eigenvalues --- 0.27044 0.28853 0.29333 0.29823 0.30127 Eigenvalues --- 0.32133 0.33461 0.34074 0.34431 0.34490 Eigenvalues --- 0.34568 0.34690 0.34753 0.34804 0.35358 Eigenvalues --- 0.35418 0.35429 0.35456 0.35479 0.35547 Eigenvalues --- 0.35662 0.35876 0.35950 0.36189 0.36516 Eigenvalues --- 0.38049 0.39722 0.40923 0.41823 0.42310 Eigenvalues --- 0.42974 0.43235 0.45399 0.45682 0.46154 Eigenvalues --- 0.46594 0.46794 0.46835 0.47189 0.47647 Eigenvalues --- 0.47700 0.48091 0.49272 0.51246 0.52229 Eigenvalues --- 0.52630 0.53427 0.54095 0.56001 0.59066 Eigenvalues --- 0.63484 0.66045 1.26689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.13652992D-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= 2.43916461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 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1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.997674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961552 7.975973 6.687835 2 9 0 -2.023077 10.801304 2.789509 3 9 0 2.366686 9.389060 -0.064352 4 8 0 1.086730 8.436998 4.451646 5 7 0 1.114463 11.198082 5.101791 6 7 0 2.091483 10.926245 5.993007 7 7 0 2.730195 12.591052 4.598081 8 7 0 -0.482870 7.381286 6.490169 9 7 0 3.758073 4.204102 11.986489 10 6 0 3.034026 11.786245 5.648977 11 6 0 1.514390 12.187886 4.279506 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347731 8.334934 4.370520 15 6 0 -1.352027 7.106935 3.450613 16 6 0 -1.466690 7.890381 5.802417 17 6 0 -2.180342 7.281640 8.048482 18 6 0 -0.859626 7.036330 7.770412 19 6 0 2.978127 4.688849 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105065 6.381625 10.065756 22 6 0 0.823517 5.805770 10.917170 23 6 0 2.016629 5.283153 10.397744 24 6 0 2.264217 5.348844 9.020060 25 6 0 1.326456 5.924073 8.176593 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174316 9.306649 1.956446 28 6 0 1.280410 9.737411 0.642401 29 6 0 0.304997 10.513590 0.034950 30 6 0 -0.814915 10.866130 0.781475 31 6 0 -0.918334 10.434426 2.093901 32 1 0 3.973725 11.838107 6.182020 33 1 0 0.894718 12.578363 3.484232 34 1 0 0.938638 8.021954 5.322108 35 1 0 -2.212216 8.961750 4.133335 36 1 0 -2.730391 7.073640 8.954859 37 1 0 -1.012199 6.804210 10.485765 38 1 0 0.637330 5.764896 11.985034 39 1 0 3.188285 4.946540 8.618751 40 1 0 1.513908 5.969462 7.109679 41 1 0 1.956511 8.704837 2.401820 42 1 0 0.423446 10.832039 -0.994594 43 1 0 -1.610090 11.470828 0.359336 44 1 0 -0.937217 11.094418 4.812063 45 1 0 -0.271824 10.114800 6.132279 46 1 0 -0.462523 6.499240 3.630769 47 1 0 -2.238523 6.494178 3.634456 48 1 0 -1.357602 7.412354 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432442 3.917683 5.615128 2.836731 0.000000 6 N 5.892373 5.216092 6.255420 3.095428 1.350085 7 N 7.619843 5.391449 5.667731 4.469741 2.191958 8 N 2.556675 5.269122 7.423805 2.780962 4.364287 9 N 9.351797 12.709414 13.192518 9.045847 10.163833 10 C 7.179440 5.892450 6.231691 4.054999 2.080883 11 C 6.601085 4.081222 5.237264 3.779112 1.347518 12 C 4.085570 3.020716 5.826395 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718253 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330052 9.535972 4.994581 5.905696 18 C 2.544208 6.351224 8.793632 4.094433 5.323415 19 C 8.192198 11.590947 12.288605 8.010115 9.161428 20 C 3.984200 7.639254 9.498604 4.775618 6.034155 21 C 4.702320 8.726746 10.852342 6.096160 7.023280 22 C 6.076496 9.955769 11.653977 6.985388 7.936014 23 C 6.767347 10.230076 11.244398 6.794670 7.990458 24 C 6.296804 9.323624 9.942856 5.638579 7.133607 25 C 4.981336 8.001714 9.000078 4.499721 6.108561 26 C 5.261458 2.376907 3.625450 2.355150 3.032577 27 C 6.423562 3.626473 2.347800 2.643858 3.670734 28 C 7.592377 4.081050 1.341955 4.029756 4.695450 29 C 7.833947 3.618052 2.350530 4.942726 5.176547 30 C 6.917092 2.344368 3.608288 4.794485 4.743187 31 C 5.596693 1.356071 4.067210 3.683607 3.709830 32 H 7.954244 6.967477 6.899100 4.785026 3.122805 33 H 6.805578 3.486275 4.993075 4.257189 2.137746 34 H 4.132652 4.786502 5.737792 0.975652 3.188611 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239289 10.615438 6.058720 6.829353 37 H 4.426881 8.731036 11.375557 6.594095 7.267460 38 H 6.775037 10.816692 12.700903 8.005874 8.782152 39 H 7.122247 9.768143 9.788120 5.827915 7.466695 40 H 4.922782 7.383822 7.992972 3.651898 5.615126 41 H 6.564185 4.514709 2.591989 2.242776 3.770300 42 H 8.867641 4.506202 2.593014 5.986459 6.146332 43 H 7.354616 2.554323 4.508660 5.764024 5.476172 44 H 4.164271 2.314246 6.132165 3.359784 2.074628 45 H 3.481072 3.835660 6.773970 2.735912 2.038921 46 H 4.215631 4.653041 5.478084 2.613222 5.170097 47 H 3.470102 4.394506 6.577954 3.936961 5.960059 48 H 4.611235 3.475404 4.884448 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409217 6.406672 0.000000 9 N 9.158961 11.224350 7.634765 0.000000 10 C 1.321493 1.358091 5.699108 9.908440 0.000000 11 C 2.204736 1.319930 5.655040 11.321330 2.084722 12 C 2.427757 3.601762 3.378376 10.062877 3.467303 13 C 3.305713 4.411515 2.978563 10.030041 4.294137 14 C 4.601690 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173264 10.363434 6.779839 16 C 4.681174 6.415651 1.303872 8.895480 5.954641 17 C 5.979683 8.013020 2.306443 7.761696 7.296487 18 C 5.196119 7.335219 1.378391 6.864398 6.497900 19 C 8.220310 10.347259 6.488971 1.162684 9.055935 20 C 5.585048 7.826867 2.462587 5.394847 6.797299 21 C 6.485806 8.745922 3.731874 4.832666 7.653218 22 C 7.216259 9.466064 4.877216 3.510043 8.270810 23 C 7.159036 9.356851 5.091051 2.592507 8.116408 24 C 6.348251 8.498271 4.251782 3.513082 7.307320 25 C 5.511355 7.695767 2.870741 4.835946 6.608305 26 C 4.061644 4.396078 4.436534 11.371210 4.692277 27 C 4.445009 4.492916 5.196916 11.546149 4.820965 28 C 5.540771 5.088471 6.546516 12.862529 5.686712 29 C 6.233799 5.569524 7.218165 13.948930 6.370600 30 C 5.967481 5.487225 6.696535 13.814745 6.273240 31 C 4.950143 4.922775 5.370146 12.591626 5.485174 32 H 2.100013 2.149920 6.310266 9.592518 1.081600 33 H 3.233525 2.147043 6.159790 12.272547 3.144870 34 H 3.195944 4.960901 1.948207 8.181637 4.320576 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845846 8.901761 3.349730 7.715258 8.146534 37 H 6.841702 9.064098 4.071608 5.636332 8.036612 38 H 8.041049 10.273439 5.836189 3.489287 9.063465 39 H 6.622264 8.649520 4.892467 3.495359 7.458211 40 H 5.113731 7.185606 2.522729 5.651199 6.187033 41 H 4.224867 4.530432 4.941353 10.740956 4.604362 42 H 7.184552 6.300256 8.291609 14.951850 7.201575 43 H 6.762874 6.169274 7.455340 14.724578 7.046107 44 H 3.255140 3.966814 4.099978 10.999754 4.117017 45 H 2.502610 4.183026 2.764909 9.243819 3.735767 46 H 5.630407 6.945452 2.992422 9.638421 6.652176 47 H 6.629852 7.923926 3.467618 10.533759 7.737186 48 H 6.094501 6.953719 4.181364 11.328554 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523793 1.504031 2.481515 17 C 7.206071 4.787687 4.820750 3.915364 4.675150 18 C 6.660398 4.388098 4.276858 3.672042 4.348346 19 C 10.358196 8.983881 8.944995 8.925040 9.262447 20 C 7.370172 5.371398 5.292236 4.935458 5.478748 21 C 8.355597 6.411049 6.535320 6.147793 6.770606 22 C 9.234030 7.494116 7.604132 7.346402 7.885144 23 C 9.239070 7.691980 7.643403 7.547166 7.933263 24 C 8.355093 6.849535 6.613101 6.601600 6.869269 25 C 7.379564 5.649110 5.356451 5.239248 5.559526 26 C 3.316251 2.517183 1.524913 2.537656 2.999823 27 C 3.716689 3.582794 2.533334 3.623907 3.667927 28 C 4.391822 4.724888 3.809145 4.772100 4.662101 29 C 4.720397 5.084928 4.352898 5.125935 5.100763 30 C 4.405555 4.397897 3.851229 4.424036 4.641588 31 C 3.710746 3.113914 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880653 5.914856 34 H 4.332839 2.645475 1.924004 2.496189 3.096273 35 H 4.931218 2.743122 2.169647 1.093842 2.155545 36 H 8.126045 5.746078 5.880039 4.951644 5.674303 37 H 8.595654 6.557746 6.822881 6.312838 7.049857 38 H 10.069717 8.353902 8.565209 8.278066 8.865379 39 H 8.606281 7.310178 6.957024 7.078427 7.210506 40 H 6.832180 5.163089 4.640623 4.613830 4.784997 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553792 6.132875 5.436723 6.177139 6.065358 43 H 5.064018 5.079076 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314058 6.775111 27 C 4.875677 7.243431 6.564562 10.553810 7.385977 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579040 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217198 7.969606 12.752484 9.104711 31 C 4.530558 6.854908 6.616139 11.508985 7.774887 32 H 6.732515 7.881473 6.995808 8.833174 7.081986 33 H 5.738240 7.638300 7.222409 11.280767 8.078418 34 H 2.456342 4.208232 3.193651 7.119455 3.801505 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584515 2.162161 38 H 6.867993 5.073088 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031209 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791643 6.922746 42 H 7.643646 10.057945 9.637376 13.955936 10.631108 43 H 6.516694 8.774819 8.669027 13.644162 9.878810 44 H 3.395143 5.153352 5.022542 9.905036 6.144476 45 H 2.546478 3.916767 3.536378 8.150702 4.488628 46 H 2.767613 4.804086 4.193186 8.574670 5.087835 47 H 2.691684 4.484094 4.393338 9.424738 5.576526 48 H 3.436137 5.708155 5.405110 10.243395 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045118 9.089725 9.051079 7.944777 6.731781 27 C 8.715130 9.626723 9.389011 8.169868 7.082033 28 C 10.098538 11.010787 10.749379 9.508552 8.444390 29 C 10.856259 11.868241 11.733484 10.547291 9.401776 30 C 10.335016 11.446573 11.474315 10.382475 9.148616 31 C 8.979815 10.114771 10.203109 9.163158 7.898197 32 H 7.841756 8.290631 8.035545 7.286112 6.779539 33 H 9.094811 10.055926 10.113131 9.207978 8.153785 34 H 5.126617 6.019090 5.867298 4.751581 3.563649 35 H 6.803731 8.074423 8.405833 7.547955 6.172327 36 H 2.933482 4.253049 5.274653 5.284438 4.287798 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269422 9.066392 8.697491 7.426875 6.440313 42 H 11.933853 12.934975 12.771599 11.564911 10.440988 43 H 11.062535 12.226332 12.337344 11.291461 10.024934 44 H 7.106630 8.266941 8.584628 7.808203 6.570901 45 H 5.425555 6.531668 6.839299 6.122508 4.929088 46 H 6.445981 7.431450 7.308695 6.148413 4.918921 47 H 6.776868 7.930191 8.081768 7.112749 5.802164 48 H 7.834089 8.936219 8.936429 7.821876 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665725 6.508014 7.280136 7.282973 33 H 3.139218 3.621659 4.036802 4.063078 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053842 4.100498 36 H 7.302250 8.319306 9.606204 10.030534 9.211744 37 H 8.342865 9.153815 10.523855 11.167544 10.521947 38 H 10.066852 10.649175 12.035354 12.863321 12.395617 39 H 8.171930 8.212973 9.498136 10.629536 10.606133 40 H 5.914442 6.148817 7.488501 8.494843 8.333483 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970037 4.038900 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323270 3.655700 4.738556 5.443712 5.226125 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951184 4.913306 0.000000 35 H 2.828816 7.122950 4.811888 3.496324 0.000000 36 H 7.851827 8.679514 8.565696 5.249567 5.203898 37 H 9.143887 8.289860 9.273545 5.652612 6.815305 38 H 11.048037 9.038274 10.897394 7.041284 8.943655 39 H 9.463344 7.351753 9.479897 5.038546 8.087416 40 H 7.142110 6.430571 7.563387 2.781919 5.629957 41 H 3.369128 5.308149 4.159714 3.167093 4.521331 42 H 3.390762 8.069724 4.830283 6.932728 6.061382 43 H 2.135737 8.075738 4.155199 6.558952 4.571772 44 H 2.797205 5.152399 2.705774 3.635796 2.575765 45 H 4.102272 4.582243 3.800278 2.549823 3.015033 46 H 4.249166 7.395450 6.230514 2.672553 3.062344 47 H 4.431903 8.581357 6.845223 3.908532 2.517634 48 H 3.069276 7.893231 5.738730 3.764919 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.715540 2.459456 0.000000 39 H 6.298274 4.957898 4.302202 0.000000 40 H 4.757938 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819058 10.110464 7.368331 5.462794 42 H 11.093415 12.250842 13.935294 11.606026 9.513832 43 H 9.719740 11.165991 13.144026 11.567570 9.251569 44 H 6.045236 7.113536 9.073836 8.325085 6.127987 45 H 4.822879 5.519148 7.348670 6.698194 4.618222 46 H 5.815419 6.883758 8.458291 6.373323 4.036058 47 H 5.374420 6.967096 8.861971 7.529185 5.141327 48 H 6.704218 8.114518 9.926685 8.087042 5.700438 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496670 6.399380 6.061012 4.768275 4.400703 47 H 4.899461 6.879769 5.990691 4.923653 4.818291 48 H 3.557226 5.138039 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821019512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000013 0.000008 -0.000010 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2446 2231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000000971 -0.000000757 2 9 0.000000003 -0.000000192 -0.000000192 3 9 0.000000961 0.000001263 0.000000538 4 8 0.000000217 0.000000329 0.000000111 5 7 -0.000000496 0.000000398 0.000000630 6 7 -0.000000689 0.000000192 0.000000671 7 7 -0.000000834 0.000000742 0.000001077 8 7 -0.000000035 -0.000000340 -0.000000240 9 7 -0.000000304 -0.000000088 0.000000118 10 6 -0.000000919 0.000000654 0.000001028 11 6 -0.000000684 0.000000354 0.000000647 12 6 -0.000000374 -0.000000002 0.000000214 13 6 0.000000080 0.000000060 -0.000000012 14 6 0.000000276 -0.000000268 -0.000000432 15 6 0.000000783 -0.000000109 -0.000000547 16 6 0.000000256 -0.000000499 -0.000000448 17 6 -0.000000142 -0.000001004 -0.000000696 18 6 -0.000000046 -0.000000628 -0.000000476 19 6 -0.000000080 -0.000000304 0.000000206 20 6 -0.000000163 -0.000000513 -0.000000358 21 6 -0.000000477 -0.000000715 -0.000000582 22 6 -0.000000686 -0.000000577 -0.000000207 23 6 -0.000000256 -0.000000267 -0.000000181 24 6 0.000000041 0.000000019 -0.000000263 25 6 -0.000000094 -0.000000062 -0.000000142 26 6 0.000000344 0.000000319 0.000000101 27 6 0.000000529 0.000000696 0.000000302 28 6 0.000000680 0.000000914 0.000000384 29 6 0.000000669 0.000000752 0.000000279 30 6 0.000000404 0.000000377 0.000000106 31 6 0.000000246 0.000000169 -0.000000007 32 1 -0.000000956 0.000000775 0.000001232 33 1 -0.000000553 0.000000416 0.000000705 34 1 0.000000141 0.000000159 0.000000054 35 1 0.000000171 -0.000000429 -0.000000464 36 1 -0.000000397 -0.000001237 -0.000000843 37 1 -0.000000643 -0.000001070 -0.000000503 38 1 -0.000000691 -0.000000879 -0.000000250 39 1 0.000000253 0.000000251 0.000000111 40 1 0.000000300 0.000000062 -0.000000060 41 1 0.000000590 0.000000819 0.000000358 42 1 0.000000788 0.000000929 0.000000340 43 1 0.000000354 0.000000245 0.000000004 44 1 -0.000000483 -0.000000230 0.000000108 45 1 -0.000000523 -0.000000227 0.000000113 46 1 0.000000872 0.000000067 -0.000000450 47 1 0.000000871 -0.000000372 -0.000000820 48 1 0.000000909 0.000000021 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000049 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 42 DE= -1.00D-11 DEPred=-7.00D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00206 0.00249 0.00307 0.00330 0.00773 Eigenvalues --- 0.00956 0.01120 0.01312 0.01463 0.01621 Eigenvalues --- 0.01794 0.01875 0.01999 0.02052 0.02068 Eigenvalues --- 0.02129 0.02138 0.02171 0.02174 0.02180 Eigenvalues --- 0.02186 0.02203 0.02206 0.02215 0.02229 Eigenvalues --- 0.02234 0.02255 0.02262 0.02281 0.02294 Eigenvalues --- 0.02352 0.02483 0.02514 0.03121 0.04153 Eigenvalues --- 0.04362 0.04612 0.04857 0.05098 0.05398 Eigenvalues --- 0.05519 0.05616 0.05964 0.06495 0.06566 Eigenvalues --- 0.07030 0.08256 0.08477 0.09539 0.12710 Eigenvalues --- 0.14795 0.15536 0.15732 0.15907 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16025 0.16182 0.16812 0.17856 Eigenvalues --- 0.19003 0.19234 0.20616 0.21977 0.22051 Eigenvalues --- 0.22386 0.22946 0.23224 0.23494 0.23676 Eigenvalues --- 0.24083 0.24526 0.24787 0.24906 0.24994 Eigenvalues --- 0.24997 0.25126 0.25690 0.25807 0.26588 Eigenvalues --- 0.27078 0.28873 0.29343 0.29821 0.30170 Eigenvalues --- 0.32170 0.33475 0.34083 0.34438 0.34488 Eigenvalues --- 0.34570 0.34690 0.34770 0.34817 0.35354 Eigenvalues --- 0.35414 0.35433 0.35457 0.35481 0.35548 Eigenvalues --- 0.35665 0.35879 0.35954 0.36186 0.36522 Eigenvalues --- 0.38189 0.39782 0.41031 0.41859 0.42326 Eigenvalues --- 0.42977 0.43307 0.45399 0.45793 0.46134 Eigenvalues --- 0.46590 0.46797 0.46855 0.47236 0.47670 Eigenvalues --- 0.47702 0.48101 0.49361 0.51294 0.52187 Eigenvalues --- 0.52788 0.53423 0.54061 0.56059 0.59121 Eigenvalues --- 0.63581 0.66116 1.26698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.12651381D-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= 2.06467632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005500 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 -0.00000 0.00000 -0.00001 -0.00001 3.11732 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00707 D4 -3.10947 0.00000 0.00000 -0.00001 -0.00001 -3.10947 D5 1.23066 0.00000 0.00000 -0.00001 -0.00001 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00001 -0.00001 -0.87695 D7 -2.97332 0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D9 3.11116 0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.566106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961569 7.975943 6.687828 2 9 0 -2.023067 10.801327 2.789523 3 9 0 2.366663 9.389032 -0.064365 4 8 0 1.086722 8.436982 4.451639 5 7 0 1.114489 11.198067 5.101784 6 7 0 2.091518 10.926214 5.992986 7 7 0 2.730230 12.591021 4.598060 8 7 0 -0.482875 7.381301 6.490178 9 7 0 3.758089 4.204151 11.986504 10 6 0 3.034065 11.786206 5.648948 11 6 0 1.514416 12.187869 4.279497 12 6 0 -0.113702 10.439111 5.102066 13 6 0 -0.055712 9.197585 4.168442 14 6 0 -1.347740 8.334946 4.370526 15 6 0 -1.352056 7.106951 3.450614 16 6 0 -1.466697 7.890387 5.802422 17 6 0 -2.180358 7.281609 8.048473 18 6 0 -0.859636 7.036324 7.770414 19 6 0 2.978138 4.688888 11.273383 20 6 0 0.127334 6.443668 8.683993 21 6 0 -0.105114 6.381543 10.065750 22 6 0 0.823473 5.805699 10.917166 23 6 0 2.016634 5.283180 10.397754 24 6 0 2.264263 5.348955 9.020081 25 6 0 1.326496 5.924171 8.176612 26 6 0 0.056266 9.652057 2.717141 27 6 0 1.174304 9.306635 1.956441 28 6 0 1.280396 9.737397 0.642396 29 6 0 0.304989 10.513589 0.034951 30 6 0 -0.814914 10.866142 0.781482 31 6 0 -0.918331 10.434437 2.093908 32 1 0 3.973772 11.838056 6.181980 33 1 0 0.894739 12.578356 3.484233 34 1 0 0.938632 8.021946 5.322105 35 1 0 -2.212220 8.961773 4.133349 36 1 0 -2.730414 7.073594 8.954844 37 1 0 -1.012288 6.804049 10.485751 38 1 0 0.637251 5.764759 11.985021 39 1 0 3.188369 4.946726 8.618782 40 1 0 1.513982 5.969623 7.109707 41 1 0 1.956494 8.704812 2.401809 42 1 0 0.423436 10.832038 -0.994594 43 1 0 -1.610085 11.470850 0.359348 44 1 0 -0.937194 11.094424 4.812075 45 1 0 -0.271799 10.114797 6.132284 46 1 0 -0.462556 6.499247 3.630760 47 1 0 -2.238557 6.494202 3.634462 48 1 0 -1.357636 7.412374 2.401445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905137 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647769 4.245415 4.789461 0.000000 5 N 5.432482 3.917679 5.615126 2.836732 0.000000 6 N 5.892418 5.216088 6.255408 3.095423 1.350085 7 N 7.619885 5.391441 5.667725 4.469743 2.191957 8 N 2.556675 5.269119 7.423805 2.780960 4.364277 9 N 9.351800 12.709404 13.192516 9.045841 10.163800 10 C 7.179485 5.892443 6.231678 4.054997 2.080882 11 C 6.601123 4.081214 5.237265 3.779115 1.347518 12 C 4.085606 3.020717 5.826395 2.423344 1.443769 13 C 4.035309 2.888579 4.880697 1.401383 2.498484 14 C 2.846615 3.006439 5.880148 2.437949 3.846397 15 C 3.718230 3.812573 5.602842 2.952740 5.054447 16 C 1.739513 4.226190 7.166573 2.939954 4.253723 17 C 1.715735 6.330065 9.535973 4.994589 5.905730 18 C 2.544209 6.351228 8.793634 4.094438 5.323426 19 C 8.192201 11.590938 12.288604 8.010110 9.161399 20 C 3.984201 7.639253 9.498606 4.775620 6.034153 21 C 4.702318 8.726770 10.852368 6.096191 7.023339 22 C 6.076495 9.955785 11.654000 6.985412 7.936056 23 C 6.767350 10.230069 11.244397 6.794666 7.990435 24 C 6.296808 9.323595 9.942830 5.638544 7.133522 25 C 4.981340 8.001685 9.000050 4.499682 6.108477 26 C 5.261468 2.376907 3.625450 2.355150 3.032574 27 C 6.423567 3.626473 2.347800 2.643857 3.670732 28 C 7.592381 4.081050 1.341955 4.029755 4.695447 29 C 7.833953 3.618052 2.350530 4.942725 5.176543 30 C 6.917102 2.344368 3.608288 4.794485 4.743182 31 C 5.596706 1.356071 4.067210 3.683607 3.709826 32 H 7.954291 6.967470 6.899082 4.785022 3.122804 33 H 6.805611 3.486265 4.993084 4.257195 2.137746 34 H 4.132660 4.786501 5.737791 0.975652 3.188606 35 H 2.838793 2.285959 6.226517 3.355552 4.123817 36 H 2.450923 7.239304 10.615440 6.058730 6.829394 37 H 4.426877 8.731084 11.375605 6.594150 7.267577 38 H 6.775034 10.816723 12.700941 8.005913 8.782229 39 H 7.122252 9.768095 9.788070 5.827854 7.466560 40 H 4.922790 7.383770 7.992917 3.651812 5.614977 41 H 6.564187 4.514709 2.591989 2.242775 3.770299 42 H 8.867646 4.506202 2.593014 5.986459 6.146328 43 H 7.354628 2.554323 4.508660 5.764023 5.476168 44 H 4.164308 2.314248 6.132169 3.359784 2.074627 45 H 3.481118 3.835664 6.773970 2.735911 2.038921 46 H 4.215609 4.653039 5.478073 2.613220 5.170096 47 H 3.470065 4.394507 6.577949 3.936959 5.960058 48 H 4.611213 3.475400 4.884445 3.350821 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409207 6.406664 0.000000 9 N 9.158921 11.224312 7.634766 0.000000 10 C 1.321493 1.358091 5.699099 9.908399 0.000000 11 C 2.204736 1.319930 5.655031 11.321297 2.084722 12 C 2.427756 3.601762 3.378364 10.062850 3.467302 13 C 3.305709 4.411513 2.978559 10.030032 4.294134 14 C 4.601689 5.898795 2.479991 10.056642 5.722393 15 C 5.736604 6.932295 3.173278 10.363457 6.779835 16 C 4.681181 6.415656 1.303872 8.895481 5.954647 17 C 5.979724 8.013058 2.306442 7.761699 7.296529 18 C 5.196134 7.335232 1.378391 6.864400 6.497916 19 C 8.220275 10.347227 6.488971 1.162684 9.055900 20 C 5.585047 7.826868 2.462587 5.394849 6.797300 21 C 6.485879 8.745995 3.731880 4.832667 7.653298 22 C 7.216312 9.466119 4.877221 3.510044 8.270870 23 C 7.159010 9.356827 5.091052 2.592507 8.116383 24 C 6.348146 8.498171 4.251777 3.513083 7.307211 25 C 5.511254 7.695674 2.870734 4.835947 6.608202 26 C 4.061636 4.396072 4.436532 11.371203 4.692268 27 C 4.444999 4.492911 5.196915 11.546144 4.820954 28 C 5.540760 5.088464 6.546516 12.862525 5.686699 29 C 6.233789 5.569513 7.218165 13.948925 6.370587 30 C 5.967472 5.487214 6.696534 13.814738 6.273228 31 C 4.950136 4.922766 5.370145 12.591617 5.485165 32 H 2.100013 2.149920 6.310258 9.592472 1.081600 33 H 3.233526 2.147043 6.159781 12.272517 3.144870 34 H 3.195935 4.960898 1.948205 8.181632 4.320570 35 H 5.083250 6.149407 3.323126 10.952241 6.148006 36 H 6.845897 8.901809 3.349730 7.715266 8.146587 37 H 6.841841 9.064237 4.071621 5.636331 8.036761 38 H 8.041144 10.273539 5.836196 3.489287 9.063573 39 H 6.622097 8.649355 4.892458 3.495361 7.458030 40 H 5.113551 7.185439 2.522714 5.651199 6.186849 41 H 4.224856 4.530431 4.941352 10.740952 4.604353 42 H 7.184541 6.300245 8.291609 14.951845 7.201561 43 H 6.762866 6.169261 7.455339 14.724569 7.046095 44 H 3.255141 3.966813 4.099965 10.999725 4.117017 45 H 2.502612 4.183026 2.764894 9.243788 3.735768 46 H 5.630403 6.945449 2.992440 9.638452 6.652171 47 H 6.629850 7.923923 3.467632 10.533787 7.737183 48 H 6.094497 6.953715 4.181376 11.328578 6.997409 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892320 3.919707 2.562526 1.534349 0.000000 16 C 5.447448 2.969358 2.523794 1.504031 2.481515 17 C 7.206104 4.787714 4.820761 3.915363 4.675136 18 C 6.660408 4.388104 4.276862 3.672043 4.348349 19 C 10.358167 8.983857 8.944987 8.925043 9.262469 20 C 7.370171 5.371392 5.292236 4.935460 5.478758 21 C 8.355658 6.411090 6.535348 6.147802 6.770605 22 C 9.234075 7.494143 7.604152 7.346410 7.885149 23 C 9.239049 7.691961 7.643397 7.547169 7.933282 24 C 8.355007 6.849470 6.613066 6.601596 6.869300 25 C 7.379480 5.649043 5.356414 5.239243 5.559556 26 C 3.316248 2.517184 1.524913 2.537656 2.999820 27 C 3.716688 3.582795 2.533334 3.623905 3.667923 28 C 4.391820 4.724889 3.809145 4.772098 4.662097 29 C 4.720391 5.084929 4.352898 5.125935 5.100758 30 C 4.405548 4.397898 3.851229 4.424036 4.641584 31 C 3.710739 3.113915 2.564684 3.126539 3.619521 32 H 3.128936 4.453167 5.221413 6.623566 7.629427 33 H 1.081168 2.865433 3.577864 4.880651 5.914853 34 H 4.332836 2.645470 1.924003 2.496190 3.096279 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126085 5.746110 5.880052 4.951643 5.674286 37 H 8.595774 6.557834 6.822935 6.312855 7.049847 38 H 10.069799 8.353954 8.565244 8.278078 8.865377 39 H 8.606141 7.310079 6.956967 7.078417 7.210547 40 H 6.832032 5.162973 4.640551 4.613818 4.785044 41 H 3.981561 3.819017 2.722644 3.864014 3.820950 42 H 5.553787 6.132876 5.436723 6.177138 6.065354 43 H 5.064009 5.079077 4.700319 5.098261 5.354075 44 H 2.736724 1.091636 2.188440 2.824576 4.233866 45 H 3.304696 1.091569 2.178220 2.725676 4.171983 46 H 6.057202 4.220067 2.781304 2.168085 1.092230 47 H 6.849724 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613042 5.701733 0.000000 20 C 3.596856 2.536035 1.469685 4.232172 0.000000 21 C 4.722973 3.030868 2.503319 3.718858 1.402549 22 C 5.979247 4.408027 3.774829 2.452905 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543669 4.943059 3.763991 2.454114 2.424421 25 C 4.159893 3.762590 2.486172 3.720731 1.401893 26 C 3.865470 6.248570 5.763376 10.314052 6.775111 27 C 4.875676 7.243435 6.564565 10.553806 7.385979 28 C 6.130566 8.535673 7.917334 11.890655 8.766156 29 C 6.579041 8.991062 8.560672 12.937357 9.560425 30 C 5.872800 8.217206 7.969609 12.752478 9.104712 31 C 4.530560 6.854917 6.616143 11.508978 7.774887 32 H 6.732522 7.881518 6.995826 8.833135 7.081989 33 H 5.738243 7.638327 7.222416 11.280740 8.078416 34 H 2.456343 4.208240 3.193655 7.119450 3.801507 35 H 2.118839 4.260536 4.331868 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606815 2.938858 37 H 4.829097 2.744589 2.729525 4.584515 2.162162 38 H 6.867999 5.073082 4.649780 2.672766 3.408478 39 H 6.186005 5.882190 4.633842 2.675367 3.408082 40 H 3.779256 4.031221 2.684855 4.595676 2.150788 41 H 4.893434 7.143100 6.287794 9.791641 6.922747 42 H 7.643647 10.057950 9.637379 13.955932 10.631110 43 H 6.516697 8.774828 8.669031 13.644155 9.878810 44 H 3.395145 5.153376 5.022545 9.905009 6.144468 45 H 2.546486 3.916802 3.536385 8.150673 4.488620 46 H 2.767613 4.804074 4.193192 8.574699 5.087850 47 H 2.691681 4.484071 4.393338 9.424764 5.576535 48 H 3.436136 5.708143 5.405113 10.243417 6.527934 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402302 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045145 9.089746 9.051074 7.944746 6.731749 27 C 8.715157 9.626745 9.389008 8.169838 7.082002 28 C 10.098564 11.010809 10.749377 9.508524 8.444361 29 C 10.856284 11.868262 11.733481 10.547263 9.401748 30 C 10.335040 11.446592 11.474311 10.382446 9.148588 31 C 8.979840 10.114790 10.203104 9.163128 7.898167 32 H 7.841844 8.290700 8.035517 7.285991 6.779429 33 H 9.094864 10.055965 10.113111 9.207901 8.153711 34 H 5.126645 6.019113 5.867294 4.751548 3.563609 35 H 6.803738 8.074428 8.405832 7.547947 6.172318 36 H 2.933469 4.253043 5.274660 5.284452 4.287812 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148286 1.084744 2.157321 3.407481 3.873558 39 H 3.872912 3.407806 2.156596 1.084805 2.148833 40 H 3.395488 3.873037 3.396339 2.144220 1.084207 41 H 8.269449 9.066415 8.697489 7.426845 6.440280 42 H 11.933878 12.934996 12.771597 11.564884 10.440962 43 H 11.062559 12.226350 12.337339 11.291433 10.024907 44 H 7.106665 8.266963 8.584606 7.808140 6.570838 45 H 5.425598 6.531695 6.839275 6.122436 4.929013 46 H 6.445984 7.431459 7.308721 6.148455 4.918962 47 H 6.776852 7.930184 8.081790 7.112796 5.802211 48 H 7.834091 8.936226 8.936449 7.821905 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668381 5.665712 6.507997 7.280119 7.282960 33 H 3.139219 3.621666 4.036808 4.063080 3.627597 34 H 3.197134 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100500 36 H 7.302260 8.319311 9.606208 10.030539 9.211753 37 H 8.342917 9.153865 10.523905 11.167592 10.521995 38 H 10.066888 10.649213 12.035391 12.863357 12.395651 39 H 8.171877 8.212920 9.498085 10.629487 10.606084 40 H 5.914380 6.148754 7.488444 8.494790 8.333431 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976086 4.913803 4.970041 4.038904 45 H 3.461930 4.492438 5.717571 6.137523 5.430522 46 H 3.323264 3.655692 4.738546 5.443704 5.226118 47 H 4.009955 4.730027 5.643918 5.965029 5.411110 48 H 2.667389 3.193270 3.931819 4.240536 3.853224 31 32 33 34 35 31 C 0.000000 32 H 6.528028 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951177 4.913305 0.000000 35 H 2.828818 7.122947 4.811883 3.496324 0.000000 36 H 7.851838 8.679572 8.565729 5.249577 5.203898 37 H 9.143936 8.290022 9.273652 5.652663 6.815322 38 H 11.048070 9.038395 10.897467 7.041319 8.943664 39 H 9.463294 7.351550 9.479773 5.038489 8.087401 40 H 7.142055 6.430377 7.563257 2.781830 5.629942 41 H 3.369128 5.308137 4.159724 3.167093 4.521331 42 H 3.390762 8.069706 4.830284 6.932728 6.061384 43 H 2.135737 8.075725 4.155192 6.558952 4.571774 44 H 2.797208 5.152399 2.705772 3.635791 2.575764 45 H 4.102274 4.582244 3.800277 2.549815 3.015035 46 H 4.249161 7.395445 6.230512 2.672562 3.062344 47 H 4.431902 8.581354 6.845220 3.908538 2.517635 48 H 3.069273 7.893225 5.738727 3.764927 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316956 0.000000 38 H 4.715526 2.459454 0.000000 39 H 6.298293 4.957897 4.302202 0.000000 40 H 4.757959 4.298370 4.957753 2.475318 0.000000 41 H 8.220112 8.819109 10.110502 7.368275 5.462726 42 H 11.093420 12.250890 13.935330 11.605978 9.513782 43 H 9.719750 11.166039 13.144058 11.567523 9.251520 44 H 6.045266 7.113617 9.073883 8.324991 6.127883 45 H 4.822919 5.519243 7.348723 6.698088 4.618098 46 H 5.815403 6.883749 8.458293 6.373377 4.036121 47 H 5.374391 6.967057 8.861951 7.529252 5.141406 48 H 6.704202 8.114513 9.926688 8.087080 5.700478 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460163 5.969721 4.518989 0.000000 45 H 4.568346 7.196539 6.079200 1.773519 0.000000 46 H 3.496661 6.399371 6.061006 4.768274 4.400705 47 H 4.899457 6.879766 5.990691 4.923653 4.818294 48 H 3.557226 5.138034 4.550287 4.421017 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722007 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823282475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000026 -0.000020 0.000026 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1111 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2949 2751. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 -0.000000975 -0.000000819 2 9 0.000000056 -0.000000222 -0.000000171 3 9 0.000000953 0.000001280 0.000000535 4 8 0.000000283 0.000000318 0.000000158 5 7 -0.000000636 -0.000000010 0.000000337 6 7 -0.000000725 0.000000689 0.000000772 7 7 -0.000000687 0.000000639 0.000001081 8 7 0.000000117 -0.000000312 -0.000000398 9 7 -0.000000398 -0.000000049 0.000000047 10 6 -0.000000667 0.000000540 0.000001037 11 6 -0.000000718 0.000000617 0.000000980 12 6 -0.000000471 -0.000000241 0.000000102 13 6 0.000000168 0.000000263 0.000000019 14 6 0.000000231 -0.000000314 -0.000000264 15 6 0.000000777 -0.000000155 -0.000000532 16 6 -0.000000203 -0.000000445 -0.000000607 17 6 -0.000000373 -0.000000906 -0.000000723 18 6 -0.000000236 -0.000000646 -0.000000448 19 6 -0.000000387 -0.000000093 -0.000000117 20 6 -0.000000170 -0.000000493 -0.000000236 21 6 -0.000000357 -0.000000823 -0.000000151 22 6 -0.000000166 -0.000000737 -0.000000388 23 6 -0.000000423 -0.000000205 -0.000000075 24 6 0.000000007 -0.000000116 0.000000218 25 6 0.000000307 -0.000000275 -0.000000136 26 6 0.000000222 0.000000304 0.000000122 27 6 0.000000596 0.000000706 0.000000233 28 6 0.000000711 0.000000893 0.000000428 29 6 0.000000634 0.000000772 0.000000236 30 6 0.000000449 0.000000376 0.000000031 31 6 0.000000169 0.000000172 0.000000107 32 1 -0.000000952 0.000000814 0.000001216 33 1 -0.000000603 0.000000411 0.000000663 34 1 0.000000162 0.000000170 0.000000103 35 1 0.000000162 -0.000000439 -0.000000474 36 1 -0.000000332 -0.000001248 -0.000000841 37 1 -0.000000636 -0.000000965 -0.000000538 38 1 -0.000000680 -0.000000801 -0.000000427 39 1 0.000000151 0.000000237 0.000000089 40 1 0.000000251 0.000000034 -0.000000206 41 1 0.000000601 0.000000838 0.000000370 42 1 0.000000786 0.000000929 0.000000354 43 1 0.000000340 0.000000245 0.000000004 44 1 -0.000000483 -0.000000212 0.000000057 45 1 -0.000000532 -0.000000246 0.000000073 46 1 0.000000860 0.000000053 -0.000000470 47 1 0.000000862 -0.000000385 -0.000000835 48 1 0.000000912 0.000000012 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000083 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 43 DE= 2.73D-11 DEPred=-2.57D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00243 0.00287 0.00304 0.00350 0.00764 Eigenvalues --- 0.00957 0.01113 0.01286 0.01453 0.01620 Eigenvalues --- 0.01794 0.01875 0.02000 0.02050 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02186 0.02203 0.02205 0.02215 0.02229 Eigenvalues --- 0.02233 0.02255 0.02262 0.02275 0.02294 Eigenvalues --- 0.02352 0.02480 0.02513 0.03122 0.04152 Eigenvalues --- 0.04335 0.04612 0.04865 0.05098 0.05384 Eigenvalues --- 0.05520 0.05616 0.05964 0.06493 0.06562 Eigenvalues --- 0.07034 0.08235 0.08448 0.09492 0.12694 Eigenvalues --- 0.14836 0.15380 0.15714 0.15904 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16025 0.16182 0.16829 0.17818 Eigenvalues --- 0.19016 0.19096 0.20609 0.21788 0.22047 Eigenvalues --- 0.22401 0.22948 0.23212 0.23457 0.23658 Eigenvalues --- 0.24056 0.24492 0.24745 0.24907 0.24994 Eigenvalues --- 0.24997 0.25121 0.25686 0.25788 0.26436 Eigenvalues --- 0.27048 0.28861 0.29339 0.29776 0.30138 Eigenvalues --- 0.32093 0.33459 0.34094 0.34428 0.34490 Eigenvalues --- 0.34569 0.34691 0.34753 0.34802 0.35350 Eigenvalues --- 0.35411 0.35429 0.35458 0.35477 0.35550 Eigenvalues --- 0.35662 0.35884 0.35955 0.36191 0.36511 Eigenvalues --- 0.38031 0.39697 0.41090 0.41949 0.42319 Eigenvalues --- 0.42960 0.43158 0.45400 0.45559 0.46082 Eigenvalues --- 0.46593 0.46799 0.46846 0.47181 0.47656 Eigenvalues --- 0.47690 0.48096 0.49340 0.51280 0.52132 Eigenvalues --- 0.52642 0.53427 0.54079 0.55992 0.59050 Eigenvalues --- 0.63517 0.66043 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.34881409D-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= 2.42775315D-03 Quartic linear search produced a step of -0.69383. Iteration 1 RMS(Cart)= 0.00003850 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 -0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 -0.00000 0.00000 2.77730 R32 2.70198 -0.00000 -0.00000 0.00000 -0.00000 2.70198 R33 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 -0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 0.00000 -0.00000 2.64997 R38 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 -0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 0.00000 1.78424 A8 1.96209 0.00000 -0.00000 0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.739457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975964 6.687833 2 9 0 -2.023074 10.801311 2.789513 3 9 0 2.366678 9.389051 -0.064357 4 8 0 1.086728 8.436994 4.451644 5 7 0 1.114471 11.198078 5.101788 6 7 0 2.091494 10.926236 5.993000 7 7 0 2.730205 12.591043 4.598073 8 7 0 -0.482871 7.381291 6.490172 9 7 0 3.758077 4.204116 11.986494 10 6 0 3.034038 11.786234 5.648967 11 6 0 1.514397 12.187881 4.279502 12 6 0 -0.113715 10.439113 5.102064 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347733 8.334937 4.370522 15 6 0 -1.352035 7.106940 3.450614 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180347 7.281630 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978130 4.688860 11.273375 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105080 6.381600 10.065755 22 6 0 0.823503 5.805748 10.917169 23 6 0 2.016630 5.283161 10.397748 24 6 0 2.264231 5.348877 9.020067 25 6 0 1.326468 5.924102 8.176599 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174312 9.306645 1.956444 28 6 0 1.280406 9.737407 0.642399 29 6 0 0.304994 10.513590 0.034950 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973740 11.838092 6.182006 33 1 0 0.894723 12.578361 3.484233 34 1 0 0.938637 8.021952 5.322107 35 1 0 -2.212217 8.961756 4.133339 36 1 0 -2.730398 7.073625 8.954854 37 1 0 -1.012226 6.804162 10.485761 38 1 0 0.637305 5.764854 11.985030 39 1 0 3.188310 4.946595 8.618761 40 1 0 1.513930 5.969510 7.109688 41 1 0 1.956506 8.704830 2.401816 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610089 11.470835 0.359339 44 1 0 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6.330056 9.535972 4.994584 5.905707 18 C 2.544208 6.351225 8.793633 4.094435 5.323419 19 C 8.192199 11.590945 12.288606 8.010114 9.161421 20 C 3.984201 7.639254 9.498605 4.775619 6.034156 21 C 4.702319 8.726754 10.852350 6.096170 7.023299 22 C 6.076496 9.955774 11.653985 6.985396 7.936028 23 C 6.767348 10.230074 11.244398 6.794670 7.990452 24 C 6.296805 9.323616 9.942849 5.638570 7.133583 25 C 4.981337 8.001706 9.000070 4.499710 6.108537 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917095 2.344368 3.608288 4.794485 4.743185 31 C 5.596697 1.356071 4.067210 3.683607 3.709828 32 H 7.954259 6.967474 6.899093 4.785025 3.122804 33 H 6.805587 3.486271 4.993079 4.257191 2.137746 34 H 4.132655 4.786502 5.737791 0.975652 3.188610 35 H 2.838792 2.285958 6.226517 3.355553 4.123819 36 H 2.450925 7.239294 10.615439 6.058723 6.829366 37 H 4.426880 8.731050 11.375571 6.594113 7.267496 38 H 6.775036 10.816702 12.700915 8.005887 8.782177 39 H 7.122248 9.768129 9.788106 5.827898 7.466656 40 H 4.922784 7.383807 7.992956 3.651873 5.615083 41 H 6.564185 4.514709 2.591989 2.242775 3.770300 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354619 2.554323 4.508660 5.764023 5.476170 44 H 4.164282 2.314246 6.132167 3.359784 2.074627 45 H 3.481086 3.835661 6.773970 2.735912 2.038921 46 H 4.215624 4.653041 5.478081 2.613221 5.170097 47 H 3.470091 4.394507 6.577952 3.936960 5.960059 48 H 4.611228 3.475404 4.884446 3.350819 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409215 6.406670 0.000000 9 N 9.158951 11.224342 7.634765 0.000000 10 C 1.321493 1.358091 5.699105 9.908431 0.000000 11 C 2.204736 1.319930 5.655038 11.321322 2.084722 12 C 2.427756 3.601762 3.378372 10.062870 3.467303 13 C 3.305712 4.411514 2.978562 10.030040 4.294136 14 C 4.601690 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932297 3.173268 10.363440 6.779837 16 C 4.681176 6.415652 1.303872 8.895480 5.954643 17 C 5.979696 8.013032 2.306442 7.761697 7.296501 18 C 5.196124 7.335224 1.378391 6.864399 6.497906 19 C 8.220301 10.347252 6.488971 1.162684 9.055927 20 C 5.585049 7.826869 2.462587 5.394848 6.797301 21 C 6.485830 8.745945 3.731876 4.832666 7.653244 22 C 7.216277 9.466082 4.877218 3.510044 8.270830 23 C 7.159030 9.356846 5.091051 2.592507 8.116403 24 C 6.348221 8.498243 4.251781 3.513082 7.307289 25 C 5.511326 7.695741 2.870739 4.835946 6.608276 26 C 4.061641 4.396075 4.436533 11.371209 4.692273 27 C 4.445006 4.492914 5.196916 11.546149 4.820961 28 C 5.540767 5.088469 6.546516 12.862529 5.686707 29 C 6.233796 5.569520 7.218166 13.948930 6.370596 30 C 5.967478 5.487221 6.696535 13.814744 6.273236 31 C 4.950140 4.922772 5.370146 12.591624 5.485171 32 H 2.100013 2.149920 6.310264 9.592508 1.081600 33 H 3.233526 2.147043 6.159787 12.272540 3.144870 34 H 3.195941 4.960900 1.948207 8.181637 4.320574 35 H 5.083251 6.149409 3.323127 10.952242 6.148008 36 H 6.845863 8.901776 3.349730 7.715260 8.146551 37 H 6.841745 9.064141 4.071612 5.636332 8.036658 38 H 8.041079 10.273471 5.836191 3.489287 9.063500 39 H 6.622215 8.649473 4.892464 3.495360 7.458159 40 H 5.113678 7.185557 2.522725 5.651199 6.186979 41 H 4.224863 4.530432 4.941353 10.740956 4.604359 42 H 7.184548 6.300252 8.291610 14.951850 7.201570 43 H 6.762871 6.169269 7.455340 14.724576 7.046102 44 H 3.255140 3.966814 4.099974 10.999746 4.117017 45 H 2.502611 4.183026 2.764905 9.243810 3.735767 46 H 5.630406 6.945451 2.992427 9.638430 6.652174 47 H 6.629851 7.923925 3.467622 10.533767 7.737185 48 H 6.094499 6.953717 4.181367 11.328561 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206082 4.787695 4.820753 3.915364 4.675145 18 C 6.660402 4.388100 4.276859 3.672042 4.348346 19 C 10.358190 8.983875 8.944993 8.925041 9.262453 20 C 7.370173 5.371396 5.292237 4.935459 5.478751 21 C 8.355616 6.411061 6.535329 6.147795 6.770606 22 C 9.234045 7.494124 7.604138 7.346405 7.885145 23 C 9.239065 7.691975 7.643402 7.547167 7.933268 24 C 8.355069 6.849516 6.613091 6.601599 6.869277 25 C 7.379540 5.649090 5.356440 5.239247 5.559534 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582795 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720395 5.084929 4.352898 5.125935 5.100761 30 C 4.405552 4.397897 3.851229 4.424036 4.641587 31 C 3.710743 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865434 3.577863 4.880652 5.914855 34 H 4.332838 2.645473 1.924004 2.496189 3.096274 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126057 5.746088 5.880043 4.951643 5.674298 37 H 8.595691 6.557773 6.822898 6.312843 7.049854 38 H 10.069743 8.353918 8.565220 8.278070 8.865378 39 H 8.606240 7.310149 6.957007 7.078424 7.210518 40 H 6.832137 5.163055 4.640602 4.613827 4.785011 41 H 3.981559 3.819017 2.722644 3.864015 3.820952 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064015 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718858 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454114 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314057 6.775111 27 C 4.875676 7.243432 6.564563 10.553810 7.385978 28 C 6.130566 8.535670 7.917332 11.890658 8.766155 29 C 6.579041 8.991058 8.560670 12.937362 9.560425 30 C 5.872799 8.217201 7.969607 12.752483 9.104712 31 C 4.530559 6.854911 6.616140 11.508984 7.774887 32 H 6.732517 7.881488 6.995815 8.833165 7.081989 33 H 5.738241 7.638309 7.222411 11.280761 8.078418 34 H 2.456342 4.208235 3.193653 7.119455 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744599 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672766 3.408477 39 H 6.186009 5.882184 4.633842 2.675366 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791644 6.922747 42 H 7.643646 10.057947 9.637377 13.955936 10.631109 43 H 6.516695 8.774822 8.669028 13.644160 9.878810 44 H 3.395143 5.153359 5.022543 9.905028 6.144474 45 H 2.546481 3.916778 3.536380 8.150694 4.488626 46 H 2.767613 4.804081 4.193187 8.574678 5.087839 47 H 2.691684 4.484087 4.393338 9.424745 5.576529 48 H 3.436137 5.708151 5.405110 10.243401 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045127 9.089732 9.051078 7.944769 6.731772 27 C 8.715139 9.626730 9.389011 8.169860 7.082025 28 C 10.098546 11.010795 10.749379 9.508545 8.444382 29 C 10.856267 11.868248 11.733484 10.547283 9.401768 30 C 10.335024 11.446579 11.474315 10.382467 9.148608 31 C 8.979823 10.114777 10.203108 9.163149 7.898189 32 H 7.841784 8.290654 8.035539 7.286078 6.779508 33 H 9.094827 10.055939 10.113126 9.207956 8.153764 34 H 5.126626 6.019098 5.867297 4.751572 3.563638 35 H 6.803733 8.074425 8.405833 7.547953 6.172324 36 H 2.933478 4.253047 5.274655 5.284442 4.287802 37 H 1.085300 2.133740 3.390451 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269430 9.066400 8.697491 7.426867 6.440304 42 H 11.933861 12.934982 12.771599 11.564904 10.440981 43 H 11.062543 12.226338 12.337343 11.291453 10.024927 44 H 7.106640 8.266948 8.584622 7.808184 6.570883 45 H 5.425568 6.531677 6.839292 6.122487 4.929066 46 H 6.445981 7.431452 7.308702 6.148425 4.918933 47 H 6.776863 7.930188 8.081774 7.112762 5.802178 48 H 7.834089 8.936220 8.936435 7.821884 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508008 7.280130 7.282968 33 H 3.139218 3.621661 4.036804 4.063079 3.627599 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342881 9.153830 10.523871 11.167558 10.521961 38 H 10.066864 10.649187 12.035366 12.863332 12.395628 39 H 8.171915 8.212958 9.498122 10.629522 10.606119 40 H 5.914424 6.148799 7.488485 8.494828 8.333468 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492439 5.717571 6.137522 5.430521 46 H 3.323269 3.655698 4.738553 5.443710 5.226124 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951182 4.913306 0.000000 35 H 2.828816 7.122949 4.811886 3.496324 0.000000 36 H 7.851830 8.679533 8.565706 5.249571 5.203898 37 H 9.143902 8.289911 9.273577 5.652628 6.815310 38 H 11.048047 9.038313 10.897417 7.041295 8.943658 39 H 9.463330 7.351694 9.479862 5.038529 8.087412 40 H 7.142094 6.430514 7.563350 2.781893 5.629953 41 H 3.369128 5.308145 4.159718 3.167093 4.521331 42 H 3.390762 8.069717 4.830283 6.932728 6.061382 43 H 2.135737 8.075733 4.155196 6.558952 4.571773 44 H 2.797206 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549820 3.015034 46 H 4.249165 7.395448 6.230514 2.672555 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517634 48 H 3.069276 7.893228 5.738729 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316981 0.000000 38 H 4.715536 2.459456 0.000000 39 H 6.298280 4.957898 4.302202 0.000000 40 H 4.757944 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819074 10.110476 7.368315 5.462774 42 H 11.093417 12.250856 13.935306 11.606013 9.513818 43 H 9.719743 11.166006 13.144036 11.567557 9.251555 44 H 6.045245 7.113560 9.073851 8.325058 6.127956 45 H 4.822892 5.519177 7.348687 6.698163 4.618185 46 H 5.815413 6.883755 8.458291 6.373339 4.036076 47 H 5.374411 6.967084 8.861965 7.529205 5.141350 48 H 6.704213 8.114516 9.926686 8.087053 5.700449 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399378 6.061011 4.768275 4.400704 47 H 4.899459 6.879768 5.990691 4.923653 4.818292 48 H 3.557225 5.138037 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821206706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000017 0.000014 -0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 -0.000001021 -0.000000822 2 9 -0.000000013 -0.000000192 -0.000000155 3 9 0.000000946 0.000001271 0.000000548 4 8 0.000000223 0.000000322 0.000000113 5 7 -0.000000664 0.000000309 0.000000436 6 7 -0.000000561 0.000000297 0.000000847 7 7 -0.000000939 0.000000672 0.000001025 8 7 0.000000128 -0.000000325 -0.000000455 9 7 -0.000000314 -0.000000082 0.000000108 10 6 -0.000000820 0.000000632 0.000001027 11 6 -0.000000539 0.000000569 0.000000705 12 6 -0.000000506 -0.000000154 0.000000150 13 6 0.000000132 0.000000129 0.000000011 14 6 0.000000280 -0.000000260 -0.000000277 15 6 0.000000744 -0.000000143 -0.000000564 16 6 -0.000000178 -0.000000372 -0.000000629 17 6 -0.000000221 -0.000000952 -0.000000759 18 6 -0.000000252 -0.000000685 -0.000000125 19 6 -0.000000217 -0.000000219 0.000000087 20 6 -0.000000142 -0.000000474 -0.000000523 21 6 -0.000000455 -0.000000790 -0.000000310 22 6 -0.000000439 -0.000000684 -0.000000223 23 6 -0.000000324 -0.000000228 -0.000000229 24 6 0.000000004 -0.000000006 -0.000000067 25 6 0.000000172 -0.000000180 -0.000000069 26 6 0.000000307 0.000000309 0.000000114 27 6 0.000000522 0.000000706 0.000000287 28 6 0.000000692 0.000000924 0.000000357 29 6 0.000000660 0.000000747 0.000000283 30 6 0.000000425 0.000000380 0.000000063 31 6 0.000000280 0.000000143 0.000000009 32 1 -0.000000958 0.000000779 0.000001233 33 1 -0.000000548 0.000000381 0.000000741 34 1 0.000000172 0.000000166 0.000000078 35 1 0.000000199 -0.000000448 -0.000000464 36 1 -0.000000376 -0.000001244 -0.000000829 37 1 -0.000000687 -0.000001018 -0.000000507 38 1 -0.000000700 -0.000000849 -0.000000333 39 1 0.000000194 0.000000267 0.000000114 40 1 0.000000276 0.000000067 -0.000000154 41 1 0.000000601 0.000000821 0.000000367 42 1 0.000000788 0.000000927 0.000000354 43 1 0.000000350 0.000000245 0.000000010 44 1 -0.000000465 -0.000000215 0.000000104 45 1 -0.000000515 -0.000000231 0.000000107 46 1 0.000000881 0.000000059 -0.000000455 47 1 0.000000886 -0.000000367 -0.000000826 48 1 0.000000912 0.000000017 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000035 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 44 DE= 3.18D-12 DEPred=-4.74D-11 R=-6.72D-02 Trust test=-6.72D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00219 0.00249 0.00307 0.00330 0.00773 Eigenvalues --- 0.00957 0.01120 0.01318 0.01460 0.01622 Eigenvalues --- 0.01793 0.01875 0.02001 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02179 Eigenvalues --- 0.02186 0.02203 0.02205 0.02216 0.02229 Eigenvalues --- 0.02234 0.02255 0.02262 0.02286 0.02294 Eigenvalues --- 0.02352 0.02483 0.02513 0.03121 0.04153 Eigenvalues --- 0.04365 0.04610 0.04856 0.05098 0.05393 Eigenvalues --- 0.05517 0.05616 0.05965 0.06494 0.06556 Eigenvalues --- 0.07024 0.08257 0.08477 0.09541 0.12703 Eigenvalues --- 0.14720 0.15544 0.15743 0.15910 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16027 0.16184 0.16769 0.17865 Eigenvalues --- 0.19006 0.19248 0.20624 0.21991 0.22056 Eigenvalues --- 0.22385 0.22946 0.23214 0.23479 0.23662 Eigenvalues --- 0.24078 0.24523 0.24760 0.24919 0.24992 Eigenvalues --- 0.24999 0.25151 0.25699 0.25806 0.26602 Eigenvalues --- 0.27077 0.28849 0.29335 0.29821 0.30151 Eigenvalues --- 0.32209 0.33475 0.34093 0.34435 0.34489 Eigenvalues --- 0.34572 0.34691 0.34769 0.34813 0.35354 Eigenvalues --- 0.35414 0.35437 0.35460 0.35481 0.35553 Eigenvalues --- 0.35666 0.35883 0.35956 0.36192 0.36516 Eigenvalues --- 0.38174 0.39834 0.41144 0.41940 0.42329 Eigenvalues --- 0.42978 0.43307 0.45398 0.45736 0.46068 Eigenvalues --- 0.46580 0.46801 0.46835 0.47248 0.47653 Eigenvalues --- 0.47695 0.48106 0.49349 0.51276 0.52170 Eigenvalues --- 0.52791 0.53423 0.54109 0.56071 0.59119 Eigenvalues --- 0.63596 0.66137 1.26725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.35308043D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78342 0.21658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000789 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 0.00000 -0.00000 1.84372 R7 2.55129 0.00000 -0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 -0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 -0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 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D98 -3.13439 -0.00000 0.00000 0.00000 0.00000 -3.13439 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 -0.00000 0.00000 0.00000 -3.12636 D102 0.01108 -0.00000 -0.00000 0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 -0.00000 0.00000 0.00000 -3.13836 D108 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 -0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 -0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 -0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.497491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975961 6.687833 2 9 0 -2.023072 10.801314 2.789516 3 9 0 2.366676 9.389047 -0.064358 4 8 0 1.086727 8.436991 4.451643 5 7 0 1.114474 11.198076 5.101787 6 7 0 2.091499 10.926233 5.992996 7 7 0 2.730208 12.591041 4.598069 8 7 0 -0.482872 7.381293 6.490173 9 7 0 3.758079 4.204121 11.986495 10 6 0 3.034044 11.786230 5.648961 11 6 0 1.514399 12.187880 4.279501 12 6 0 -0.113712 10.439112 5.102064 13 6 0 -0.055711 9.197587 4.168442 14 6 0 -1.347734 8.334939 4.370523 15 6 0 -1.352039 7.106941 3.450614 16 6 0 -1.466693 7.890384 5.802420 17 6 0 -2.180349 7.281628 8.048479 18 6 0 -0.859631 7.036328 7.770414 19 6 0 2.978132 4.688864 11.273376 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105087 6.381588 10.065754 22 6 0 0.823497 5.805737 10.917168 23 6 0 2.016631 5.283164 10.397748 24 6 0 2.264237 5.348893 9.020070 25 6 0 1.326474 5.924116 8.176602 26 6 0 0.056269 9.652057 2.717140 27 6 0 1.174311 9.306643 1.956444 28 6 0 1.280404 9.737405 0.642399 29 6 0 0.304994 10.513589 0.034951 30 6 0 -0.814914 10.866135 0.781478 31 6 0 -0.918332 10.434431 2.093904 32 1 0 3.973747 11.838087 6.181998 33 1 0 0.894724 12.578361 3.484233 34 1 0 0.938636 8.021951 5.322107 35 1 0 -2.212217 8.961760 4.133341 36 1 0 -2.730401 7.073622 8.954853 37 1 0 -1.012239 6.804138 10.485759 38 1 0 0.637294 5.764833 11.985028 39 1 0 3.188322 4.946622 8.618765 40 1 0 1.513941 5.969534 7.109692 41 1 0 1.956504 8.704826 2.401815 42 1 0 0.423442 10.832038 -0.994594 43 1 0 -1.610087 11.470837 0.359341 44 1 0 -0.937207 11.094420 4.812069 45 1 0 -0.271811 10.114798 6.132282 46 1 0 -0.462537 6.499243 3.630766 47 1 0 -2.238537 6.494188 3.634459 48 1 0 -1.357615 7.412362 2.401445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432459 3.917680 5.615126 2.836732 0.000000 6 N 5.892393 5.216089 6.255413 3.095426 1.350085 7 N 7.619861 5.391443 5.667728 4.469743 2.191957 8 N 2.556675 5.269120 7.423805 2.780962 4.364284 9 N 9.351799 12.709410 13.192517 9.045845 10.163821 10 C 7.179461 5.892445 6.231684 4.054999 2.080883 11 C 6.601100 4.081216 5.237266 3.779115 1.347518 12 C 4.085585 3.020716 5.826395 2.423343 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846398 15 C 3.718243 3.812575 5.602845 2.952740 5.054448 16 C 1.739512 4.226187 7.166574 2.939954 4.253721 17 C 1.715735 6.330057 9.535972 4.994585 5.905711 18 C 2.544208 6.351225 8.793633 4.094436 5.323421 19 C 8.192200 11.590943 12.288605 8.010113 9.161418 20 C 3.984201 7.639253 9.498606 4.775619 6.034156 21 C 4.702320 8.726757 10.852354 6.096175 7.023309 22 C 6.076496 9.955776 11.653988 6.985400 7.936035 23 C 6.767349 10.230073 11.244398 6.794668 7.990450 24 C 6.296806 9.323611 9.942845 5.638563 7.133571 25 C 4.981338 8.001700 9.000066 4.499704 6.108526 26 C 5.261462 2.376907 3.625450 2.355150 3.032575 27 C 6.423564 3.626473 2.347800 2.643858 3.670733 28 C 7.592378 4.081050 1.341955 4.029755 4.695448 29 C 7.833949 3.618052 2.350530 4.942726 5.176544 30 C 6.917095 2.344368 3.608288 4.794485 4.743184 31 C 5.596698 1.356071 4.067210 3.683607 3.709827 32 H 7.954266 6.967472 6.899089 4.785025 3.122805 33 H 6.805590 3.486268 4.993082 4.257194 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188610 35 H 2.838792 2.285958 6.226517 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058725 6.829371 37 H 4.426880 8.731058 11.375579 6.594121 7.267515 38 H 6.775036 10.816707 12.700921 8.005892 8.782189 39 H 7.122249 9.768121 9.788098 5.827888 7.466636 40 H 4.922785 7.383798 7.992948 3.651859 5.615061 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867642 4.506202 2.593014 5.986459 6.146329 43 H 7.354620 2.554323 4.508660 5.764023 5.476169 44 H 4.164285 2.314246 6.132168 3.359784 2.074627 45 H 3.481092 3.835662 6.773970 2.735911 2.038921 46 H 4.215621 4.653041 5.478080 2.613222 5.170097 47 H 3.470086 4.394507 6.577951 3.936960 5.960059 48 H 4.611226 3.475403 4.884446 3.350819 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409215 6.406670 0.000000 9 N 9.158947 11.224339 7.634765 0.000000 10 C 1.321493 1.358091 5.699106 9.908428 0.000000 11 C 2.204736 1.319930 5.655038 11.321319 2.084722 12 C 2.427757 3.601762 3.378370 10.062866 3.467303 13 C 3.305712 4.411514 2.978562 10.030037 4.294135 14 C 4.601690 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932297 3.173270 10.363442 6.779838 16 C 4.681179 6.415654 1.303872 8.895480 5.954645 17 C 5.979703 8.013037 2.306442 7.761698 7.296507 18 C 5.196128 7.335227 1.378391 6.864399 6.497910 19 C 8.220298 10.347250 6.488971 1.162684 9.055924 20 C 5.585051 7.826871 2.462587 5.394848 6.797303 21 C 6.485843 8.745958 3.731877 4.832666 7.653258 22 C 7.216287 9.466093 4.877219 3.510044 8.270842 23 C 7.159028 9.356845 5.091051 2.592507 8.116402 24 C 6.348208 8.498230 4.251780 3.513082 7.307276 25 C 5.511313 7.695729 2.870738 4.835946 6.608263 26 C 4.061640 4.396074 4.436533 11.371207 4.692272 27 C 4.445004 4.492913 5.196916 11.546147 4.820959 28 C 5.540765 5.088467 6.546516 12.862528 5.686704 29 C 6.233793 5.569517 7.218165 13.948928 6.370592 30 C 5.967476 5.487218 6.696535 13.814742 6.273233 31 C 4.950138 4.922769 5.370145 12.591622 5.485168 32 H 2.100013 2.149920 6.310265 9.592504 1.081600 33 H 3.233526 2.147043 6.159787 12.272537 3.144870 34 H 3.195941 4.960901 1.948207 8.181635 4.320574 35 H 5.083252 6.149408 3.323126 10.952242 6.148007 36 H 6.845870 8.901783 3.349730 7.715262 8.146559 37 H 6.841768 9.064163 4.071614 5.636331 8.036683 38 H 8.041095 10.273488 5.836193 3.489287 9.063519 39 H 6.622193 8.649451 4.892463 3.495360 7.458135 40 H 5.113653 7.185534 2.522722 5.651199 6.186954 41 H 4.224862 4.530432 4.941353 10.740955 4.604357 42 H 7.184546 6.300249 8.291610 14.951848 7.201566 43 H 6.762869 6.169266 7.455340 14.724574 7.046099 44 H 3.255140 3.966813 4.099972 10.999742 4.117017 45 H 2.502612 4.183026 2.764903 9.243806 3.735768 46 H 5.630406 6.945452 2.992430 9.638433 6.652175 47 H 6.629852 7.923925 3.467624 10.533770 7.737185 48 H 6.094500 6.953717 4.181369 11.328563 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969355 2.523793 1.504031 2.481515 17 C 7.206086 4.787698 4.820754 3.915364 4.675144 18 C 6.660404 4.388100 4.276860 3.672043 4.348347 19 C 10.358187 8.983871 8.944991 8.925041 9.262455 20 C 7.370174 5.371395 5.292236 4.935459 5.478752 21 C 8.355626 6.411068 6.535333 6.147797 6.770606 22 C 9.234053 7.494129 7.604141 7.346406 7.885146 23 C 9.239064 7.691972 7.643400 7.547167 7.933270 24 C 8.355058 6.849506 6.613085 6.601598 6.869281 25 C 7.379529 5.649080 5.356434 5.239245 5.559538 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716690 3.582795 2.533334 3.623906 3.667925 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720394 5.084929 4.352898 5.125935 5.100761 30 C 4.405551 4.397897 3.851229 4.424035 4.641586 31 C 3.710741 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623568 7.629429 33 H 1.081168 2.865433 3.577863 4.880652 5.914855 34 H 4.332839 2.645472 1.924004 2.496190 3.096276 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746092 5.880045 4.951643 5.674296 37 H 8.595710 6.557787 6.822906 6.312846 7.049853 38 H 10.069757 8.353926 8.565225 8.278072 8.865378 39 H 8.606221 7.310134 6.956998 7.078422 7.210523 40 H 6.832116 5.163037 4.640591 4.613824 4.785017 41 H 3.981561 3.819017 2.722644 3.864015 3.820952 42 H 5.553789 6.132876 5.436723 6.177139 6.065357 43 H 5.064012 5.079076 4.700319 5.098261 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030872 2.503319 3.718858 1.402549 22 C 5.979246 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865469 6.248565 5.763375 10.314055 6.775111 27 C 4.875676 7.243433 6.564564 10.553808 7.385978 28 C 6.130566 8.535671 7.917333 11.890657 8.766155 29 C 6.579040 8.991058 8.560671 12.937360 9.560425 30 C 5.872798 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854912 6.616140 11.508982 7.774887 32 H 6.732520 7.881496 6.995820 8.833163 7.081992 33 H 5.738241 7.638311 7.222413 11.280758 8.078418 34 H 2.456343 4.208236 3.193653 7.119453 3.801506 35 H 2.118838 4.260536 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867997 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287794 9.791643 6.922747 42 H 7.643646 10.057947 9.637378 13.955935 10.631109 43 H 6.516694 8.774822 8.669029 13.644159 9.878810 44 H 3.395143 5.153361 5.022542 9.905024 6.144472 45 H 2.546482 3.916782 3.536381 8.150690 4.488624 46 H 2.767613 4.804080 4.193188 8.574681 5.087840 47 H 2.691683 4.484084 4.393338 9.424748 5.576530 48 H 3.436137 5.708150 5.405111 10.243403 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051077 7.944763 6.731767 27 C 8.715143 9.626733 9.389010 8.169855 7.082020 28 C 10.098550 11.010798 10.749378 9.508540 8.444377 29 C 10.856271 11.868251 11.733483 10.547278 9.401764 30 C 10.335027 11.446582 11.474313 10.382462 9.148603 31 C 8.979827 10.114780 10.203107 9.163144 7.898183 32 H 7.841801 8.290668 8.035539 7.286063 6.779495 33 H 9.094836 10.055946 10.113124 9.207946 8.153754 34 H 5.126630 6.019101 5.867296 4.751566 3.563631 35 H 6.803735 8.074426 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274657 5.284445 4.287805 37 H 1.085301 2.133740 3.390451 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697490 7.426862 6.440298 42 H 11.933865 12.934985 12.771598 11.564899 10.440976 43 H 11.062546 12.226341 12.337342 11.291448 10.024922 44 H 7.106646 8.266951 8.584618 7.808175 6.570873 45 H 5.425575 6.531681 6.839289 6.122476 4.929054 46 H 6.445982 7.431453 7.308705 6.148430 4.918938 47 H 6.776860 7.930187 8.081777 7.112768 5.802184 48 H 7.834090 8.936221 8.936437 7.821887 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665717 6.508004 7.280126 7.282965 33 H 3.139219 3.621664 4.036807 4.063080 3.627598 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053843 4.100498 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342889 9.153838 10.523878 11.167566 10.521969 38 H 10.066869 10.649193 12.035371 12.863338 12.395633 39 H 8.171906 8.212949 9.498113 10.629514 10.606111 40 H 5.914414 6.148789 7.488475 8.494819 8.333459 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038902 45 H 3.461930 4.492439 5.717570 6.137522 5.430522 46 H 3.323268 3.655697 4.738552 5.443709 5.226123 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528032 0.000000 33 H 3.133150 4.160086 0.000000 34 H 4.437306 4.951182 4.913307 0.000000 35 H 2.828816 7.122949 4.811885 3.496324 0.000000 36 H 7.851831 8.679543 8.565709 5.249572 5.203898 37 H 9.143910 8.289938 9.273594 5.652636 6.815314 38 H 11.048052 9.038335 10.897429 7.041300 8.943660 39 H 9.463322 7.351668 9.479845 5.038520 8.087409 40 H 7.142085 6.430488 7.563331 2.781879 5.629949 41 H 3.369128 5.308142 4.159722 3.167093 4.521331 42 H 3.390762 8.069713 4.830284 6.932729 6.061382 43 H 2.135737 8.075729 4.155194 6.558952 4.571772 44 H 2.797206 5.152399 2.705772 3.635793 2.575764 45 H 4.102273 4.582244 3.800277 2.549819 3.015035 46 H 4.249165 7.395448 6.230515 2.672557 3.062344 47 H 4.431903 8.581357 6.845222 3.908535 2.517635 48 H 3.069275 7.893228 5.738730 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298283 4.957898 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819082 10.110482 7.368306 5.462763 42 H 11.093417 12.250864 13.935311 11.606005 9.513810 43 H 9.719744 11.166013 13.144041 11.567549 9.251547 44 H 6.045248 7.113572 9.073858 8.325043 6.127940 45 H 4.822896 5.519192 7.348695 6.698147 4.618166 46 H 5.815412 6.883754 8.458290 6.373345 4.036084 47 H 5.374408 6.967079 8.861962 7.529214 5.141361 48 H 6.704211 8.114516 9.926686 8.087057 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399377 6.061010 4.768274 4.400704 47 H 4.899459 6.879768 5.990691 4.923653 4.818293 48 H 3.557225 5.138037 4.550291 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821398315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000005 -0.000003 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2817 2697. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000000948 -0.000000709 2 9 0.000000009 -0.000000204 -0.000000191 3 9 0.000000946 0.000001273 0.000000549 4 8 0.000000244 0.000000317 0.000000157 5 7 -0.000000542 0.000000236 0.000000663 6 7 -0.000000763 0.000000346 0.000000532 7 7 -0.000000723 0.000000763 0.000001120 8 7 0.000000094 -0.000000394 -0.000000253 9 7 -0.000000310 -0.000000087 0.000000118 10 6 -0.000000884 0.000000636 0.000001058 11 6 -0.000000672 0.000000297 0.000000780 12 6 -0.000000301 0.000000015 0.000000211 13 6 0.000000113 0.000000069 0.000000023 14 6 0.000000273 -0.000000264 -0.000000454 15 6 0.000000774 -0.000000118 -0.000000549 16 6 0.000000250 -0.000000586 -0.000000272 17 6 -0.000000279 -0.000000984 -0.000000671 18 6 -0.000000043 -0.000000536 -0.000000740 19 6 -0.000000431 -0.000000080 -0.000000134 20 6 -0.000000190 -0.000000521 -0.000000178 21 6 -0.000000429 -0.000000742 -0.000000431 22 6 -0.000000444 -0.000000650 -0.000000352 23 6 -0.000000183 -0.000000336 0.000000030 24 6 0.000000054 -0.000000067 0.000000060 25 6 0.000000005 -0.000000111 -0.000000240 26 6 0.000000290 0.000000324 0.000000106 27 6 0.000000567 0.000000686 0.000000281 28 6 0.000000740 0.000000892 0.000000377 29 6 0.000000636 0.000000767 0.000000271 30 6 0.000000397 0.000000376 0.000000104 31 6 0.000000214 0.000000194 -0.000000001 32 1 -0.000000958 0.000000793 0.000001226 33 1 -0.000000604 0.000000443 0.000000630 34 1 0.000000127 0.000000174 0.000000041 35 1 0.000000147 -0.000000414 -0.000000486 36 1 -0.000000378 -0.000001227 -0.000000864 37 1 -0.000000582 -0.000001042 -0.000000553 38 1 -0.000000692 -0.000000826 -0.000000342 39 1 0.000000205 0.000000237 0.000000074 40 1 0.000000263 0.000000042 -0.000000082 41 1 0.000000596 0.000000827 0.000000367 42 1 0.000000792 0.000000931 0.000000334 43 1 0.000000352 0.000000240 0.000000007 44 1 -0.000000520 -0.000000211 0.000000084 45 1 -0.000000539 -0.000000253 0.000000087 46 1 0.000000874 0.000000070 -0.000000446 47 1 0.000000872 -0.000000367 -0.000000821 48 1 0.000000910 0.000000021 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000038 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 45 DE= -2.32D-11 DEPred=-3.50D-12 R= 6.63D+00 Trust test= 6.63D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00244 0.00274 0.00305 0.00337 0.00768 Eigenvalues --- 0.00956 0.01116 0.01292 0.01451 0.01620 Eigenvalues --- 0.01794 0.01875 0.01999 0.02051 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02185 0.02203 0.02205 0.02214 0.02229 Eigenvalues --- 0.02233 0.02255 0.02263 0.02281 0.02294 Eigenvalues --- 0.02352 0.02481 0.02513 0.03121 0.04153 Eigenvalues --- 0.04343 0.04612 0.04861 0.05098 0.05388 Eigenvalues --- 0.05520 0.05616 0.05965 0.06494 0.06561 Eigenvalues --- 0.07039 0.08239 0.08458 0.09509 0.12698 Eigenvalues --- 0.14870 0.15432 0.15718 0.15905 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16012 0.16025 0.16179 0.16844 0.17831 Eigenvalues --- 0.19009 0.19125 0.20610 0.21861 0.22047 Eigenvalues --- 0.22393 0.22944 0.23212 0.23449 0.23662 Eigenvalues --- 0.24056 0.24511 0.24772 0.24895 0.24991 Eigenvalues --- 0.24996 0.25111 0.25691 0.25792 0.26491 Eigenvalues --- 0.27058 0.28863 0.29334 0.29817 0.30126 Eigenvalues --- 0.32162 0.33464 0.34089 0.34428 0.34491 Eigenvalues --- 0.34571 0.34691 0.34758 0.34805 0.35355 Eigenvalues --- 0.35414 0.35434 0.35459 0.35478 0.35552 Eigenvalues --- 0.35663 0.35883 0.35953 0.36190 0.36496 Eigenvalues --- 0.38066 0.39767 0.41170 0.41895 0.42319 Eigenvalues --- 0.42967 0.43218 0.45400 0.45593 0.46059 Eigenvalues --- 0.46587 0.46798 0.46844 0.47204 0.47654 Eigenvalues --- 0.47679 0.48099 0.49286 0.51272 0.52193 Eigenvalues --- 0.52663 0.53427 0.54103 0.56008 0.59065 Eigenvalues --- 0.63490 0.66068 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.83608775D-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= 2.44195284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002312 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 -0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 -0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 -0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00000 0.00000 3.11733 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00000 0.00000 1.23066 D6 -0.87695 0.00000 0.00000 0.00000 0.00000 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00000 0.00000 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 -3.13808 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0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.813602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961553 7.975972 6.687835 2 9 0 -2.023077 10.801304 2.789510 3 9 0 2.366685 9.389059 -0.064352 4 8 0 1.086730 8.436997 4.451646 5 7 0 1.114464 11.198082 5.101790 6 7 0 2.091485 10.926244 5.993004 7 7 0 2.730194 12.591053 4.598079 8 7 0 -0.482870 7.381286 6.490170 9 7 0 3.758073 4.204102 11.986490 10 6 0 3.034027 11.786245 5.648975 11 6 0 1.514389 12.187885 4.279504 12 6 0 -0.113720 10.439113 5.102063 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347731 8.334934 4.370520 15 6 0 -1.352028 7.106935 3.450613 16 6 0 -1.466690 7.890381 5.802418 17 6 0 -2.180342 7.281639 8.048482 18 6 0 -0.859626 7.036330 7.770413 19 6 0 2.978127 4.688850 11.273372 20 6 0 0.127340 6.443665 8.683989 21 6 0 -0.105067 6.381623 10.065756 22 6 0 0.823515 5.805768 10.917170 23 6 0 2.016629 5.283153 10.397745 24 6 0 2.264218 5.348847 9.020061 25 6 0 1.326457 5.924075 8.176594 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174316 9.306649 1.956446 28 6 0 1.280410 9.737411 0.642402 29 6 0 0.304997 10.513590 0.034951 30 6 0 -0.814914 10.866130 0.781475 31 6 0 -0.918333 10.434426 2.093901 32 1 0 3.973727 11.838108 6.182016 33 1 0 0.894717 12.578362 3.484232 34 1 0 0.938638 8.021954 5.322108 35 1 0 -2.212216 8.961751 4.133335 36 1 0 -2.730392 7.073638 8.954858 37 1 0 -1.012201 6.804206 10.485765 38 1 0 0.637328 5.764893 11.985034 39 1 0 3.188287 4.946543 8.618752 40 1 0 1.513910 5.969465 7.109680 41 1 0 1.956511 8.704836 2.401820 42 1 0 0.423446 10.832039 -0.994594 43 1 0 -1.610090 11.470828 0.359336 44 1 0 -0.937217 11.094417 4.812065 45 1 0 -0.271822 10.114799 6.132280 46 1 0 -0.462524 6.499240 3.630769 47 1 0 -2.238524 6.494179 3.634456 48 1 0 -1.357602 7.412355 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905118 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432443 3.917682 5.615127 2.836731 0.000000 6 N 5.892375 5.216091 6.255417 3.095427 1.350085 7 N 7.619845 5.391448 5.667730 4.469742 2.191958 8 N 2.556676 5.269122 7.423805 2.780962 4.364287 9 N 9.351797 12.709414 13.192518 9.045847 10.163834 10 C 7.179442 5.892449 6.231689 4.055000 2.080883 11 C 6.601086 4.081220 5.237263 3.779112 1.347518 12 C 4.085571 3.020717 5.826395 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718252 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330052 9.535972 4.994581 5.905697 18 C 2.544208 6.351224 8.793632 4.094434 5.323416 19 C 8.192198 11.590947 12.288605 8.010115 9.161428 20 C 3.984200 7.639254 9.498604 4.775618 6.034156 21 C 4.702320 8.726747 10.852342 6.096161 7.023282 22 C 6.076496 9.955769 11.653977 6.985389 7.936016 23 C 6.767347 10.230076 11.244398 6.794670 7.990458 24 C 6.296804 9.323624 9.942856 5.638579 7.133606 25 C 4.981336 8.001713 9.000077 4.499721 6.108560 26 C 5.261458 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695449 29 C 7.833947 3.618052 2.350530 4.942726 5.176545 30 C 6.917092 2.344368 3.608288 4.794485 4.743186 31 C 5.596693 1.356071 4.067210 3.683607 3.709829 32 H 7.954247 6.967476 6.899097 4.785027 3.122805 33 H 6.805578 3.486272 4.993075 4.257190 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239290 10.615438 6.058721 6.829355 37 H 4.426880 8.731037 11.375557 6.594097 7.267464 38 H 6.775036 10.816693 12.700904 8.005875 8.782155 39 H 7.122247 9.768142 9.788119 5.827914 7.466693 40 H 4.922782 7.383821 7.992971 3.651896 5.615124 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867641 4.506202 2.593014 5.986459 6.146331 43 H 7.354616 2.554323 4.508660 5.764023 5.476171 44 H 4.164271 2.314246 6.132166 3.359784 2.074628 45 H 3.481074 3.835661 6.773970 2.735912 2.038921 46 H 4.215630 4.653042 5.478083 2.613222 5.170097 47 H 3.470101 4.394506 6.577954 3.936961 5.960059 48 H 4.611234 3.475404 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409218 6.406673 0.000000 9 N 9.158962 11.224352 7.634765 0.000000 10 C 1.321493 1.358091 5.699109 9.908443 0.000000 11 C 2.204736 1.319930 5.655041 11.321331 2.084722 12 C 2.427756 3.601762 3.378375 10.062876 3.467303 13 C 3.305712 4.411515 2.978563 10.030041 4.294137 14 C 4.601690 5.898797 2.479989 10.056640 5.722395 15 C 5.736607 6.932298 3.173265 10.363434 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979686 8.013022 2.306443 7.761696 7.296490 18 C 5.196121 7.335220 1.378391 6.864398 6.497902 19 C 8.220311 10.347261 6.488971 1.162684 9.055937 20 C 5.585049 7.826869 2.462587 5.394847 6.797301 21 C 6.485810 8.745926 3.731874 4.832666 7.653222 22 C 7.216262 9.466067 4.877216 3.510043 8.270814 23 C 7.159037 9.356853 5.091051 2.592507 8.116411 24 C 6.348250 8.498271 4.251782 3.513082 7.307321 25 C 5.511355 7.695768 2.870741 4.835946 6.608305 26 C 4.061642 4.396077 4.436534 11.371210 4.692275 27 C 4.445007 4.492915 5.196916 11.546149 4.820963 28 C 5.540769 5.088470 6.546516 12.862529 5.686710 29 C 6.233797 5.569522 7.218166 13.948930 6.370598 30 C 5.967479 5.487223 6.696535 13.814745 6.273238 31 C 4.950141 4.922773 5.370146 12.591625 5.485173 32 H 2.100013 2.149920 6.310267 9.592521 1.081600 33 H 3.233526 2.147043 6.159790 12.272548 3.144870 34 H 3.195945 4.960903 1.948207 8.181638 4.320577 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845849 8.901763 3.349730 7.715258 8.146537 37 H 6.841707 9.064103 4.071608 5.636332 8.036617 38 H 8.041053 10.273444 5.836189 3.489287 9.063471 39 H 6.622262 8.649519 4.892466 3.495359 7.458210 40 H 5.113728 7.185604 2.522729 5.651199 6.187031 41 H 4.224864 4.530432 4.941353 10.740956 4.604361 42 H 7.184550 6.300254 8.291610 14.951850 7.201572 43 H 6.762873 6.169271 7.455340 14.724578 7.046104 44 H 3.255140 3.966814 4.099977 10.999753 4.117016 45 H 2.502610 4.183026 2.764909 9.243818 3.735767 46 H 5.630407 6.945453 2.992422 9.638422 6.652176 47 H 6.629852 7.923926 3.467619 10.533760 7.737186 48 H 6.094501 6.953719 4.181364 11.328554 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969353 2.523793 1.504031 2.481515 17 C 7.206073 4.787688 4.820750 3.915364 4.675149 18 C 6.660399 4.388098 4.276858 3.672042 4.348346 19 C 10.358197 8.983880 8.944995 8.925040 9.262448 20 C 7.370173 5.371397 5.292236 4.935458 5.478748 21 C 8.355599 6.411049 6.535321 6.147793 6.770606 22 C 9.234032 7.494116 7.604132 7.346402 7.885144 23 C 9.239071 7.691980 7.643403 7.547166 7.933263 24 C 8.355093 6.849534 6.613100 6.601600 6.869269 25 C 7.379563 5.649108 5.356450 5.239248 5.559526 26 C 3.316250 2.517183 1.524913 2.537656 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084929 4.352898 5.125935 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641588 31 C 3.710744 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332840 2.645475 1.924004 2.496189 3.096272 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126046 5.746079 5.880040 4.951644 5.674303 37 H 8.595658 6.557748 6.822882 6.312838 7.049857 38 H 10.069720 8.353903 8.565209 8.278067 8.865379 39 H 8.606279 7.310176 6.957023 7.078427 7.210507 40 H 6.832177 5.163086 4.640621 4.613830 4.784998 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065358 43 H 5.064016 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314058 6.775111 27 C 4.875677 7.243431 6.564562 10.553810 7.385977 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579041 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217199 7.969606 12.752484 9.104711 31 C 4.530558 6.854908 6.616139 11.508985 7.774887 32 H 6.732516 7.881476 6.995811 8.833177 7.081989 33 H 5.738240 7.638301 7.222409 11.280767 8.078419 34 H 2.456342 4.208232 3.193651 7.119455 3.801505 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584515 2.162161 38 H 6.867993 5.073088 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031209 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791643 6.922746 42 H 7.643646 10.057945 9.637376 13.955936 10.631108 43 H 6.516694 8.774819 8.669027 13.644162 9.878810 44 H 3.395142 5.153352 5.022541 9.905034 6.144475 45 H 2.546479 3.916769 3.536378 8.150701 4.488627 46 H 2.767613 4.804085 4.193186 8.574671 5.087835 47 H 2.691684 4.484094 4.393338 9.424738 5.576526 48 H 3.436137 5.708155 5.405110 10.243395 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045119 9.089726 9.051079 7.944777 6.731781 27 C 8.715131 9.626723 9.389011 8.169868 7.082033 28 C 10.098538 11.010788 10.749379 9.508552 8.444389 29 C 10.856259 11.868241 11.733484 10.547290 9.401775 30 C 10.335016 11.446573 11.474315 10.382474 9.148615 31 C 8.979816 10.114771 10.203109 9.163157 7.898196 32 H 7.841761 8.290636 8.035548 7.286112 6.779540 33 H 9.094812 10.055928 10.113131 9.207977 8.153784 34 H 5.126617 6.019091 5.867298 4.751581 3.563648 35 H 6.803731 8.074423 8.405833 7.547955 6.172327 36 H 2.933481 4.253049 5.274653 5.284438 4.287798 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269422 9.066392 8.697491 7.426875 6.440312 42 H 11.933854 12.934975 12.771599 11.564910 10.440988 43 H 11.062536 12.226333 12.337344 11.291460 10.024934 44 H 7.106629 8.266941 8.584627 7.808201 6.570899 45 H 5.425555 6.531668 6.839298 6.122506 4.929085 46 H 6.445981 7.431450 7.308696 6.148414 4.918922 47 H 6.776867 7.930190 8.081768 7.112750 5.802165 48 H 7.834089 8.936219 8.936430 7.821876 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665724 6.508011 7.280133 7.282971 33 H 3.139216 3.621658 4.036801 4.063077 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302251 8.319306 9.606204 10.030534 9.211745 37 H 8.342866 9.153816 10.523856 11.167544 10.521948 38 H 10.066853 10.649176 12.035355 12.863322 12.395618 39 H 8.171929 8.212972 9.498135 10.629535 10.606132 40 H 5.914441 6.148816 7.488500 8.494842 8.333482 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323270 3.655700 4.738555 5.443712 5.226125 47 H 4.009957 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193272 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951185 4.913306 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851827 8.679518 8.565697 5.249568 5.203898 37 H 9.143888 8.289867 9.273547 5.652613 6.815306 38 H 11.048037 9.038280 10.897396 7.041285 8.943655 39 H 9.463343 7.351752 9.479896 5.038545 8.087415 40 H 7.142109 6.430570 7.563385 2.781917 5.629957 41 H 3.369128 5.308148 4.159715 3.167092 4.521331 42 H 3.390762 8.069721 4.830281 6.932728 6.061382 43 H 2.135737 8.075736 4.155197 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549822 3.015034 46 H 4.249166 7.395451 6.230514 2.672553 3.062344 47 H 4.431903 8.581358 6.845221 3.908532 2.517634 48 H 3.069276 7.893231 5.738729 3.764919 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.715539 2.459456 0.000000 39 H 6.298274 4.957898 4.302202 0.000000 40 H 4.757938 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819059 10.110465 7.368330 5.462792 42 H 11.093415 12.250843 13.935295 11.606025 9.513831 43 H 9.719741 11.165992 13.144026 11.567570 9.251568 44 H 6.045236 7.113537 9.073836 8.325083 6.127984 45 H 4.822881 5.519150 7.348671 6.698191 4.618218 46 H 5.815418 6.883757 8.458291 6.373324 4.036059 47 H 5.374419 6.967095 8.861971 7.529187 5.141329 48 H 6.704217 8.114518 9.926685 8.087043 5.700439 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399380 6.061012 4.768275 4.400704 47 H 4.899461 6.879769 5.990692 4.923653 4.818292 48 H 3.557226 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821176606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000013 0.000008 -0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1507. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000001025 -0.000000741 2 9 0.000000023 -0.000000201 -0.000000180 3 9 0.000000961 0.000001263 0.000000541 4 8 0.000000248 0.000000327 0.000000125 5 7 -0.000000534 0.000000213 0.000000478 6 7 -0.000000744 0.000000376 0.000000834 7 7 -0.000000791 0.000000619 0.000001076 8 7 0.000000065 -0.000000243 -0.000000614 9 7 -0.000000340 -0.000000065 0.000000090 10 6 -0.000000816 0.000000677 0.000000911 11 6 -0.000000679 0.000000543 0.000000816 12 6 -0.000000350 -0.000000057 0.000000145 13 6 -0.000000012 0.000000002 -0.000000010 14 6 0.000000256 -0.000000255 -0.000000359 15 6 0.000000747 -0.000000094 -0.000000534 16 6 0.000000068 -0.000000435 -0.000000547 17 6 -0.000000427 -0.000000926 -0.000000725 18 6 -0.000000200 -0.000000653 -0.000000239 19 6 -0.000000374 -0.000000118 -0.000000071 20 6 -0.000000129 -0.000000530 -0.000000313 21 6 -0.000000465 -0.000000767 -0.000000280 22 6 -0.000000392 -0.000000710 -0.000000307 23 6 -0.000000159 -0.000000333 -0.000000057 24 6 0.000000062 -0.000000046 0.000000123 25 6 0.000000146 -0.000000162 -0.000000192 26 6 0.000000309 0.000000332 0.000000095 27 6 0.000000549 0.000000694 0.000000284 28 6 0.000000683 0.000000925 0.000000365 29 6 0.000000669 0.000000748 0.000000276 30 6 0.000000408 0.000000376 0.000000106 31 6 0.000000215 0.000000183 -0.000000008 32 1 -0.000000969 0.000000766 0.000001228 33 1 -0.000000571 0.000000419 0.000000702 34 1 0.000000167 0.000000146 0.000000084 35 1 0.000000210 -0.000000450 -0.000000458 36 1 -0.000000370 -0.000001244 -0.000000834 37 1 -0.000000664 -0.000001045 -0.000000528 38 1 -0.000000714 -0.000000847 -0.000000348 39 1 0.000000181 0.000000283 0.000000083 40 1 0.000000280 0.000000079 -0.000000168 41 1 0.000000600 0.000000815 0.000000364 42 1 0.000000789 0.000000928 0.000000345 43 1 0.000000359 0.000000241 0.000000009 44 1 -0.000000492 -0.000000216 0.000000097 45 1 -0.000000525 -0.000000238 0.000000128 46 1 0.000000887 0.000000051 -0.000000454 47 1 0.000000895 -0.000000364 -0.000000830 48 1 0.000000913 0.000000016 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000041 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 46 DE= -2.05D-11 DEPred=-6.81D-12 R= 3.00D+00 Trust test= 3.00D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00219 0.00249 0.00306 0.00331 0.00772 Eigenvalues --- 0.00957 0.01119 0.01312 0.01462 0.01622 Eigenvalues --- 0.01794 0.01875 0.01999 0.02053 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02186 0.02203 0.02205 0.02215 0.02229 Eigenvalues --- 0.02234 0.02255 0.02262 0.02282 0.02294 Eigenvalues --- 0.02353 0.02483 0.02516 0.03121 0.04153 Eigenvalues --- 0.04361 0.04611 0.04858 0.05098 0.05394 Eigenvalues --- 0.05519 0.05616 0.05965 0.06495 0.06568 Eigenvalues --- 0.07032 0.08256 0.08473 0.09536 0.12711 Eigenvalues --- 0.14800 0.15530 0.15739 0.15913 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16025 0.16181 0.16815 0.17863 Eigenvalues --- 0.19003 0.19234 0.20625 0.21967 0.22051 Eigenvalues --- 0.22391 0.22944 0.23223 0.23492 0.23665 Eigenvalues --- 0.24076 0.24527 0.24777 0.24924 0.24995 Eigenvalues --- 0.24996 0.25146 0.25705 0.25806 0.26573 Eigenvalues --- 0.27068 0.28876 0.29343 0.29810 0.30158 Eigenvalues --- 0.32203 0.33470 0.34088 0.34430 0.34489 Eigenvalues --- 0.34573 0.34690 0.34768 0.34817 0.35356 Eigenvalues --- 0.35415 0.35439 0.35461 0.35480 0.35560 Eigenvalues --- 0.35665 0.35890 0.35956 0.36188 0.36520 Eigenvalues --- 0.38161 0.39792 0.41130 0.41907 0.42335 Eigenvalues --- 0.42976 0.43335 0.45401 0.45758 0.46103 Eigenvalues --- 0.46564 0.46799 0.46848 0.47240 0.47631 Eigenvalues --- 0.47695 0.48104 0.49351 0.51289 0.52176 Eigenvalues --- 0.52787 0.53425 0.54080 0.56061 0.59111 Eigenvalues --- 0.63556 0.66123 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.75413826D-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= 2.18794706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004179 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.594684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961565 7.975951 6.687830 2 9 0 -2.023069 10.801321 2.789519 3 9 0 2.366669 9.389038 -0.064361 4 8 0 1.086723 8.436985 4.451641 5 7 0 1.114483 11.198070 5.101786 6 7 0 2.091508 10.926221 5.992993 7 7 0 2.730223 12.591025 4.598066 8 7 0 -0.482875 7.381298 6.490175 9 7 0 3.758087 4.204143 11.986498 10 6 0 3.034057 11.786212 5.648957 11 6 0 1.514411 12.187872 4.279501 12 6 0 -0.113707 10.439111 5.102065 13 6 0 -0.055713 9.197586 4.168442 14 6 0 -1.347739 8.334943 4.370524 15 6 0 -1.352051 7.106947 3.450614 16 6 0 -1.466697 7.890386 5.802421 17 6 0 -2.180355 7.281617 8.048476 18 6 0 -0.859634 7.036326 7.770414 19 6 0 2.978137 4.688881 11.273378 20 6 0 0.127335 6.443668 8.683992 21 6 0 -0.105103 6.381561 10.065751 22 6 0 0.823484 5.805715 10.917166 23 6 0 2.016634 5.283175 10.397750 24 6 0 2.264254 5.348932 9.020075 25 6 0 1.326487 5.924150 8.176607 26 6 0 0.056267 9.652056 2.717140 27 6 0 1.174307 9.306638 1.956442 28 6 0 1.280400 9.737400 0.642397 29 6 0 0.304992 10.513588 0.034951 30 6 0 -0.814914 10.866138 0.781480 31 6 0 -0.918332 10.434434 2.093906 32 1 0 3.973761 11.838064 6.181991 33 1 0 0.894736 12.578358 3.484234 34 1 0 0.938632 8.021948 5.322106 35 1 0 -2.212220 8.961768 4.133345 36 1 0 -2.730409 7.073606 8.954848 37 1 0 -1.012268 6.804084 10.485754 38 1 0 0.637270 5.764789 11.985023 39 1 0 3.188351 4.946687 8.618773 40 1 0 1.513965 5.969589 7.109699 41 1 0 1.956498 8.704817 2.401812 42 1 0 0.423440 10.832038 -0.994594 43 1 0 -1.610085 11.470844 0.359344 44 1 0 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6.330062 9.535973 4.994587 5.905721 18 C 2.544209 6.351227 8.793633 4.094436 5.323422 19 C 8.192200 11.590939 12.288600 8.010108 9.161402 20 C 3.984201 7.639254 9.498605 4.775619 6.034152 21 C 4.702319 8.726766 10.852361 6.096184 7.023325 22 C 6.076496 9.955782 11.653993 6.985406 7.936045 23 C 6.767350 10.230070 11.244395 6.794665 7.990438 24 C 6.296807 9.323600 9.942833 5.638550 7.133539 25 C 4.981339 8.001690 9.000054 4.499689 6.108494 26 C 5.261466 2.376907 3.625450 2.355150 3.032576 27 C 6.423566 3.626473 2.347800 2.643857 3.670733 28 C 7.592380 4.081050 1.341955 4.029755 4.695448 29 C 7.833952 3.618052 2.350530 4.942725 5.176544 30 C 6.917100 2.344368 3.608288 4.794485 4.743184 31 C 5.596703 1.356071 4.067210 3.683607 3.709827 32 H 7.954278 6.967473 6.899086 4.785022 3.122804 33 H 6.805603 3.486270 4.993082 4.257194 2.137746 34 H 4.132658 4.786501 5.737792 0.975652 3.188607 35 H 2.838793 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239301 10.615440 6.058727 6.829383 37 H 4.426879 8.731075 11.375594 6.594138 7.267551 38 H 6.775035 10.816717 12.700931 8.005903 8.782210 39 H 7.122251 9.768104 9.788078 5.827866 7.466587 40 H 4.922788 7.383781 7.992927 3.651829 5.615008 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867645 4.506202 2.593014 5.986459 6.146330 43 H 7.354625 2.554323 4.508660 5.764023 5.476169 44 H 4.164300 2.314247 6.132167 3.359784 2.074627 45 H 3.481106 3.835662 6.773970 2.735912 2.038921 46 H 4.215614 4.653039 5.478077 2.613221 5.170096 47 H 3.470074 4.394506 6.577951 3.936960 5.960058 48 H 4.611219 3.475400 4.884446 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406664 0.000000 9 N 9.158926 11.224314 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908402 0.000000 11 C 2.204736 1.319930 5.655033 11.321300 2.084722 12 C 2.427756 3.601762 3.378367 10.062855 3.467303 13 C 3.305711 4.411513 2.978560 10.030032 4.294134 14 C 4.601689 5.898795 2.479990 10.056641 5.722393 15 C 5.736605 6.932296 3.173274 10.363450 6.779836 16 C 4.681178 6.415654 1.303872 8.895480 5.954645 17 C 5.979712 8.013047 2.306442 7.761699 7.296517 18 C 5.196128 7.335227 1.378392 6.864399 6.497910 19 C 8.220279 10.347229 6.488971 1.162684 9.055902 20 C 5.585045 7.826865 2.462587 5.394848 6.797297 21 C 6.485861 8.745977 3.731880 4.832666 7.653277 22 C 7.216297 9.466104 4.877221 3.510043 8.270853 23 C 7.159013 9.356828 5.091052 2.592506 8.116384 24 C 6.348167 8.498189 4.251778 3.513082 7.307230 25 C 5.511274 7.695691 2.870735 4.835946 6.608221 26 C 4.061639 4.396074 4.436532 11.371202 4.692271 27 C 4.445003 4.492911 5.196915 11.546142 4.820957 28 C 5.540764 5.088465 6.546516 12.862523 5.686702 29 C 6.233793 5.569516 7.218165 13.948923 6.370591 30 C 5.967476 5.487218 6.696534 13.814737 6.273232 31 C 4.950139 4.922769 5.370145 12.591617 5.485168 32 H 2.100013 2.149920 6.310257 9.592474 1.081600 33 H 3.233526 2.147043 6.159783 12.272520 3.144870 34 H 3.195937 4.960897 1.948205 8.181631 4.320569 35 H 5.083251 6.149408 3.323126 10.952240 6.148006 36 H 6.845882 8.901796 3.349731 7.715265 8.146572 37 H 6.841808 9.064205 4.071619 5.636330 8.036725 38 H 8.041120 10.273514 5.836195 3.489286 9.063545 39 H 6.622131 8.649386 4.892459 3.495360 7.458065 40 H 5.113589 7.185472 2.522717 5.651199 6.186886 41 H 4.224860 4.530430 4.941352 10.740950 4.604354 42 H 7.184545 6.300248 8.291609 14.951843 7.201565 43 H 6.762870 6.169266 7.455339 14.724569 7.046099 44 H 3.255140 3.966814 4.099969 10.999731 4.117017 45 H 2.502612 4.183026 2.764898 9.243794 3.735768 46 H 5.630405 6.945449 2.992436 9.638443 6.652172 47 H 6.629850 7.923924 3.467629 10.533781 7.737184 48 H 6.094499 6.953716 4.181373 11.328571 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546667 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447447 2.969357 2.523794 1.504031 2.481515 17 C 7.206096 4.787708 4.820758 3.915364 4.675140 18 C 6.660405 4.388103 4.276861 3.672043 4.348348 19 C 10.358170 8.983861 8.944987 8.925041 9.262463 20 C 7.370170 5.371394 5.292236 4.935460 5.478756 21 C 8.355643 6.411082 6.535342 6.147801 6.770606 22 C 9.234063 7.494137 7.604147 7.346409 7.885148 23 C 9.239051 7.691965 7.643397 7.547168 7.933277 24 C 8.355023 6.849484 6.613073 6.601596 6.869292 25 C 7.379496 5.649057 5.356421 5.239244 5.559549 26 C 3.316250 2.517184 1.524913 2.537656 2.999821 27 C 3.716690 3.582795 2.533334 3.623906 3.667925 28 C 4.391821 4.724888 3.809145 4.772099 4.662098 29 C 4.720394 5.084929 4.352898 5.125935 5.100760 30 C 4.405551 4.397897 3.851229 4.424036 4.641585 31 C 3.710742 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221414 6.623566 7.629427 33 H 1.081168 2.865433 3.577864 4.880653 5.914856 34 H 4.332837 2.645471 1.924003 2.496190 3.096278 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126075 5.746102 5.880049 4.951643 5.674291 37 H 8.595747 6.557816 6.822924 6.312853 7.049850 38 H 10.069779 8.353943 8.565236 8.278076 8.865378 39 H 8.606168 7.310100 6.956978 7.078419 7.210537 40 H 6.832062 5.162998 4.640566 4.613820 4.785033 41 H 3.981561 3.819017 2.722644 3.864015 3.820951 42 H 5.553789 6.132876 5.436723 6.177139 6.065355 43 H 5.064013 5.079077 4.700319 5.098261 5.354076 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613042 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722973 3.030870 2.503319 3.718857 1.402549 22 C 5.979247 4.408029 3.774830 2.452904 2.424598 23 C 6.328364 5.208415 4.271926 1.429824 2.802350 24 C 5.543670 4.943059 3.763991 2.454113 2.424421 25 C 4.159894 3.762590 2.486173 3.720730 1.401893 26 C 3.865470 6.248568 5.763375 10.314051 6.775111 27 C 4.875676 7.243434 6.564564 10.553804 7.385978 28 C 6.130566 8.535672 7.917334 11.890652 8.766155 29 C 6.579041 8.991061 8.560672 12.937356 9.560425 30 C 5.872799 8.217205 7.969609 12.752477 9.104712 31 C 4.530560 6.854916 6.616142 11.508978 7.774887 32 H 6.732519 7.881505 6.995819 8.833136 7.081984 33 H 5.738243 7.638321 7.222414 11.280743 8.078416 34 H 2.456342 4.208238 3.193654 7.119449 3.801506 35 H 2.118838 4.260536 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606815 2.938858 37 H 4.829096 2.744594 2.729525 4.584514 2.162162 38 H 6.867999 5.073084 4.649780 2.672765 3.408477 39 H 6.186006 5.882189 4.633842 2.675366 3.408082 40 H 3.779257 4.031219 2.684855 4.595676 2.150788 41 H 4.893434 7.143099 6.287794 9.791638 6.922746 42 H 7.643647 10.057949 9.637379 13.955930 10.631109 43 H 6.516696 8.774826 8.669030 13.644154 9.878810 44 H 3.395145 5.153372 5.022545 9.905015 6.144471 45 H 2.546483 3.916793 3.536383 8.150680 4.488622 46 H 2.767613 4.804077 4.193190 8.574691 5.087846 47 H 2.691682 4.484077 4.393338 9.424758 5.576534 48 H 3.436136 5.708146 5.405112 10.243411 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045139 9.089741 9.051074 7.944752 6.731755 27 C 8.715151 9.626739 9.389007 8.169843 7.082008 28 C 10.098558 11.010803 10.749376 9.508528 8.444366 29 C 10.856279 11.868257 11.733480 10.547267 9.401753 30 C 10.335036 11.446588 11.474311 10.382451 9.148593 31 C 8.979836 10.114786 10.203104 9.163133 7.898173 32 H 7.841820 8.290679 8.035517 7.286012 6.779448 33 H 9.094852 10.055956 10.113113 9.207916 8.153726 34 H 5.126638 6.019106 5.867293 4.751554 3.563616 35 H 6.803738 8.074428 8.405832 7.547948 6.172320 36 H 2.933474 4.253046 5.274660 5.284450 4.287811 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269442 9.066409 8.697487 7.426849 6.440286 42 H 11.933873 12.934990 12.771595 11.564888 10.440966 43 H 11.062555 12.226347 12.337339 11.291438 10.024912 44 H 7.106660 8.266960 8.584612 7.808154 6.570853 45 H 5.425590 6.531690 6.839281 6.122453 4.929030 46 H 6.445983 7.431456 7.308714 6.148445 4.918952 47 H 6.776856 7.930186 8.081785 7.112785 5.802201 48 H 7.834091 8.936224 8.936444 7.821897 6.540013 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429931 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665715 6.508001 7.280124 7.282964 33 H 3.139220 3.621665 4.036808 4.063081 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302258 8.319310 9.606207 10.030538 9.211752 37 H 8.342906 9.153854 10.523894 11.167582 10.521986 38 H 10.066879 10.649203 12.035381 12.863348 12.395644 39 H 8.171886 8.212929 9.498094 10.629495 10.606093 40 H 5.914392 6.148766 7.488454 8.494799 8.333441 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913801 4.970038 4.038902 45 H 3.461930 4.492439 5.717570 6.137522 5.430521 46 H 3.323266 3.655694 4.738549 5.443706 5.226120 47 H 4.009955 4.730028 5.643919 5.965031 5.411111 48 H 2.667389 3.193271 3.931821 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528031 0.000000 33 H 3.133151 4.160086 0.000000 34 H 4.437306 4.951176 4.913305 0.000000 35 H 2.828817 7.122948 4.811886 3.496324 0.000000 36 H 7.851835 8.679556 8.565721 5.249574 5.203898 37 H 9.143927 8.289983 9.273629 5.652651 6.815320 38 H 11.048063 9.038363 10.897450 7.041310 8.943663 39 H 9.463304 7.351588 9.479797 5.038500 8.087404 40 H 7.142066 6.430415 7.563284 2.781847 5.629944 41 H 3.369128 5.308139 4.159722 3.167093 4.521331 42 H 3.390762 8.069711 4.830285 6.932729 6.061384 43 H 2.135737 8.075729 4.155196 6.558952 4.571774 44 H 2.797206 5.152399 2.705772 3.635792 2.575764 45 H 4.102273 4.582244 3.800277 2.549818 3.015034 46 H 4.249162 7.395445 6.230514 2.672560 3.062344 47 H 4.431903 8.581354 6.845222 3.908537 2.517635 48 H 3.069273 7.893226 5.738730 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316965 0.000000 38 H 4.715531 2.459455 0.000000 39 H 6.298290 4.957897 4.302202 0.000000 40 H 4.757956 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819097 10.110492 7.368284 5.462738 42 H 11.093419 12.250880 13.935321 11.605986 9.513791 43 H 9.719748 11.166030 13.144051 11.567532 9.251529 44 H 6.045260 7.113602 9.073874 8.325011 6.127906 45 H 4.822909 5.519224 7.348712 6.698112 4.618126 46 H 5.815407 6.883751 8.458291 6.373364 4.036106 47 H 5.374398 6.967067 8.861956 7.529237 5.141388 48 H 6.704206 8.114515 9.926687 8.087070 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496664 6.399374 6.061007 4.768274 4.400705 47 H 4.899459 6.879768 5.990691 4.923653 4.818293 48 H 3.557226 5.138036 4.550289 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823324705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000019 -0.000015 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3287 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000342 -0.000000886 -0.000000831 2 9 0.000000019 -0.000000209 -0.000000185 3 9 0.000000957 0.000001275 0.000000529 4 8 0.000000243 0.000000321 0.000000151 5 7 -0.000000684 0.000000395 0.000000640 6 7 -0.000000570 0.000000270 0.000000467 7 7 -0.000000825 0.000000855 0.000001117 8 7 0.000000023 -0.000000494 0.000000170 9 7 -0.000000253 -0.000000137 0.000000171 10 6 -0.000000840 0.000000579 0.000001227 11 6 -0.000000619 0.000000216 0.000000623 12 6 -0.000000494 -0.000000101 0.000000223 13 6 0.000000285 0.000000287 0.000000009 14 6 0.000000299 -0.000000299 -0.000000402 15 6 0.000000813 -0.000000169 -0.000000561 16 6 0.000000073 -0.000000564 -0.000000359 17 6 0.000000086 -0.000001021 -0.000000738 18 6 0.000000004 -0.000000606 -0.000000754 19 6 -0.000000281 -0.000000165 0.000000006 20 6 -0.000000211 -0.000000460 -0.000000374 21 6 -0.000000409 -0.000000735 -0.000000546 22 6 -0.000000487 -0.000000596 -0.000000293 23 6 -0.000000347 -0.000000235 -0.000000120 24 6 -0.000000070 -0.000000011 -0.000000193 25 6 -0.000000013 -0.000000138 -0.000000097 26 6 0.000000287 0.000000299 0.000000105 27 6 0.000000546 0.000000704 0.000000288 28 6 0.000000706 0.000000884 0.000000444 29 6 0.000000639 0.000000774 0.000000239 30 6 0.000000425 0.000000378 0.000000065 31 6 0.000000240 0.000000149 0.000000080 32 1 -0.000000937 0.000000820 0.000001229 33 1 -0.000000568 0.000000401 0.000000679 34 1 0.000000122 0.000000187 0.000000047 35 1 0.000000102 -0.000000403 -0.000000487 36 1 -0.000000376 -0.000001233 -0.000000852 37 1 -0.000000607 -0.000001009 -0.000000519 38 1 -0.000000685 -0.000000827 -0.000000313 39 1 0.000000213 0.000000217 0.000000098 40 1 0.000000259 0.000000018 -0.000000022 41 1 0.000000583 0.000000844 0.000000357 42 1 0.000000786 0.000000931 0.000000342 43 1 0.000000335 0.000000251 -0.000000004 44 1 -0.000000488 -0.000000229 0.000000084 45 1 -0.000000529 -0.000000238 0.000000051 46 1 0.000000845 0.000000081 -0.000000457 47 1 0.000000835 -0.000000392 -0.000000819 48 1 0.000000907 0.000000020 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000068 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 47 DE= 7.05D-11 DEPred=-1.59D-11 R=-4.42D+00 Trust test=-4.42D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00243 0.00287 0.00305 0.00344 0.00767 Eigenvalues --- 0.00957 0.01114 0.01291 0.01447 0.01621 Eigenvalues --- 0.01794 0.01875 0.02001 0.02051 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02186 0.02203 0.02205 0.02215 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02297 Eigenvalues --- 0.02352 0.02480 0.02515 0.03122 0.04153 Eigenvalues --- 0.04339 0.04612 0.04864 0.05099 0.05384 Eigenvalues --- 0.05519 0.05616 0.05966 0.06493 0.06562 Eigenvalues --- 0.07034 0.08240 0.08444 0.09503 0.12701 Eigenvalues --- 0.14829 0.15416 0.15721 0.15906 0.15993 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16012 0.16021 0.16178 0.16830 0.17832 Eigenvalues --- 0.19009 0.19118 0.20617 0.21838 0.22047 Eigenvalues --- 0.22394 0.22949 0.23211 0.23453 0.23661 Eigenvalues --- 0.24063 0.24498 0.24760 0.24904 0.24992 Eigenvalues --- 0.24997 0.25125 0.25694 0.25792 0.26468 Eigenvalues --- 0.27046 0.28864 0.29340 0.29801 0.30121 Eigenvalues --- 0.32141 0.33466 0.34097 0.34423 0.34491 Eigenvalues --- 0.34571 0.34691 0.34763 0.34812 0.35355 Eigenvalues --- 0.35414 0.35437 0.35460 0.35477 0.35558 Eigenvalues --- 0.35666 0.35894 0.35953 0.36191 0.36477 Eigenvalues --- 0.38054 0.39711 0.41004 0.41873 0.42335 Eigenvalues --- 0.42968 0.43258 0.45400 0.45666 0.46127 Eigenvalues --- 0.46587 0.46801 0.46843 0.47213 0.47668 Eigenvalues --- 0.47672 0.48098 0.49333 0.51275 0.52161 Eigenvalues --- 0.52682 0.53427 0.54094 0.56005 0.59048 Eigenvalues --- 0.63512 0.66069 1.26778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.49983043D-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= 2.42908762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005171 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 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0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.508003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975978 6.687837 2 9 0 -2.023078 10.801300 2.789508 3 9 0 2.366689 9.389064 -0.064351 4 8 0 1.086732 8.437001 4.451647 5 7 0 1.114459 11.198085 5.101790 6 7 0 2.091480 10.926251 5.993006 7 7 0 2.730186 12.591061 4.598081 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758068 4.204090 11.986488 10 6 0 3.034020 11.786255 5.648978 11 6 0 1.514383 12.187890 4.279504 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370519 15 6 0 -1.352022 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802417 17 6 0 -2.180339 7.281645 8.048483 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688840 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105058 6.381637 10.065758 22 6 0 0.823522 5.805779 10.917172 23 6 0 2.016627 5.283147 10.397744 24 6 0 2.264209 5.348826 9.020058 25 6 0 1.326450 5.924057 8.176591 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306652 1.956447 28 6 0 1.280413 9.737413 0.642402 29 6 0 0.304998 10.513590 0.034951 30 6 0 -0.814915 10.866128 0.781474 31 6 0 -0.918334 10.434424 2.093900 32 1 0 3.973719 11.838121 6.182021 33 1 0 0.894711 12.578364 3.484230 34 1 0 0.938640 8.021956 5.322108 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730388 7.073647 8.954861 37 1 0 -1.012186 6.804234 10.485767 38 1 0 0.637340 5.764915 11.985036 39 1 0 3.188272 4.946509 8.618747 40 1 0 1.513897 5.969436 7.109676 41 1 0 1.956514 8.704841 2.401822 42 1 0 0.423447 10.832039 -0.994594 43 1 0 -1.610091 11.470824 0.359334 44 1 0 -0.937221 11.094416 4.812063 45 1 0 -0.271824 10.114800 6.132279 46 1 0 -0.462517 6.499239 3.630771 47 1 0 -2.238517 6.494174 3.634456 48 1 0 -1.357595 7.412350 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432436 3.917682 5.615127 2.836731 0.000000 6 N 5.892368 5.216091 6.255418 3.095428 1.350085 7 N 7.619837 5.391448 5.667732 4.469743 2.191957 8 N 2.556676 5.269122 7.423805 2.780963 4.364290 9 N 9.351796 12.709417 13.192520 9.045849 10.163843 10 C 7.179435 5.892449 6.231691 4.055001 2.080883 11 C 6.601078 4.081220 5.237263 3.779112 1.347518 12 C 4.085564 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330049 9.535971 4.994580 5.905692 18 C 2.544208 6.351223 8.793632 4.094433 5.323416 19 C 8.192198 11.590950 12.288607 8.010117 9.161437 20 C 3.984200 7.639254 9.498605 4.775619 6.034159 21 C 4.702320 8.726743 10.852338 6.096157 7.023274 22 C 6.076496 9.955767 11.653975 6.985386 7.936012 23 C 6.767347 10.230078 11.244399 6.794672 7.990465 24 C 6.296803 9.323629 9.942862 5.638586 7.133624 25 C 4.981335 8.001719 9.000083 4.499729 6.108577 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029756 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917090 2.344368 3.608288 4.794486 4.743185 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954240 6.967476 6.899100 4.785029 3.122805 33 H 6.805571 3.486272 4.993073 4.257189 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285956 6.226517 3.355553 4.123819 36 H 2.450925 7.239286 10.615438 6.058719 6.829348 37 H 4.426881 8.731028 11.375550 6.594088 7.267446 38 H 6.775037 10.816688 12.700899 8.005870 8.782145 39 H 7.122246 9.768151 9.788129 5.827926 7.466719 40 H 4.922781 7.383830 7.992982 3.651912 5.615152 41 H 6.564184 4.514709 2.591990 2.242776 3.770299 42 H 8.867639 4.506202 2.593014 5.986459 6.146331 43 H 7.354613 2.554323 4.508660 5.764024 5.476171 44 H 4.164263 2.314246 6.132166 3.359783 2.074628 45 H 3.481066 3.835661 6.773970 2.735912 2.038921 46 H 4.215634 4.653042 5.478085 2.613222 5.170097 47 H 3.470108 4.394506 6.577954 3.936961 5.960059 48 H 4.611238 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409222 6.406676 0.000000 9 N 9.158973 11.224365 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908456 0.000000 11 C 2.204736 1.319930 5.655043 11.321342 2.084722 12 C 2.427756 3.601762 3.378378 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294138 14 C 4.601690 5.898797 2.479988 10.056639 5.722396 15 C 5.736607 6.932299 3.173262 10.363429 6.779840 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979680 8.013016 2.306442 7.761695 7.296484 18 C 5.196121 7.335220 1.378391 6.864398 6.497902 19 C 8.220321 10.347273 6.488970 1.162684 9.055949 20 C 5.585053 7.826872 2.462587 5.394847 6.797304 21 C 6.485801 8.745916 3.731872 4.832666 7.653213 22 C 7.216257 9.466062 4.877215 3.510043 8.270808 23 C 7.159046 9.356862 5.091051 2.592506 8.116420 24 C 6.348272 8.498293 4.251783 3.513082 7.307345 25 C 5.511375 7.695788 2.870742 4.835946 6.608327 26 C 4.061643 4.396078 4.436534 11.371212 4.692277 27 C 4.445008 4.492916 5.196916 11.546151 4.820965 28 C 5.540769 5.088472 6.546517 12.862532 5.686711 29 C 6.233797 5.569523 7.218166 13.948933 6.370599 30 C 5.967479 5.487224 6.696536 13.814748 6.273239 31 C 4.950141 4.922774 5.370147 12.591628 5.485173 32 H 2.100013 2.149920 6.310271 9.592537 1.081600 33 H 3.233526 2.147043 6.159792 12.272557 3.144871 34 H 3.195947 4.960905 1.948208 8.181639 4.320580 35 H 5.083252 6.149410 3.323127 10.952243 6.148009 36 H 6.845842 8.901756 3.349730 7.715256 8.146529 37 H 6.841687 9.064081 4.071605 5.636332 8.036595 38 H 8.041041 10.273431 5.836187 3.489287 9.063457 39 H 6.622294 8.649553 4.892468 3.495359 7.458247 40 H 5.113762 7.185637 2.522731 5.651199 6.187067 41 H 4.224865 4.530434 4.941354 10.740958 4.604363 42 H 7.184550 6.300255 8.291610 14.951852 7.201574 43 H 6.762873 6.169272 7.455341 14.724580 7.046105 44 H 3.255140 3.966814 4.099979 10.999759 4.117016 45 H 2.502610 4.183025 2.764912 9.243824 3.735766 46 H 5.630408 6.945454 2.992419 9.638416 6.652178 47 H 6.629852 7.923927 3.467616 10.533753 7.737187 48 H 6.094501 6.953720 4.181362 11.328549 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206067 4.787683 4.820748 3.915364 4.675151 18 C 6.660399 4.388097 4.276857 3.672041 4.348345 19 C 10.358206 8.983886 8.944997 8.925040 9.262443 20 C 7.370176 5.371399 5.292237 4.935458 5.478746 21 C 8.355591 6.411043 6.535316 6.147791 6.770606 22 C 9.234027 7.494112 7.604129 7.346401 7.885143 23 C 9.239079 7.691984 7.643405 7.547166 7.933259 24 C 8.355111 6.849546 6.613107 6.601601 6.869263 25 C 7.379580 5.649120 5.356457 5.239249 5.559520 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720395 5.084929 4.352898 5.125935 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221419 6.623570 7.629433 33 H 1.081168 2.865434 3.577861 4.880652 5.914854 34 H 4.332841 2.645476 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126040 5.746073 5.880038 4.951644 5.674305 37 H 8.595639 6.557733 6.822873 6.312835 7.049858 38 H 10.069709 8.353895 8.565204 8.278065 8.865379 39 H 8.606307 7.310195 6.957033 7.078428 7.210499 40 H 6.832205 5.163107 4.640634 4.613832 4.784989 41 H 3.981557 3.819016 2.722644 3.864016 3.820954 42 H 5.553790 6.132875 5.436723 6.177139 6.065359 43 H 5.064016 5.079076 4.700319 5.098261 5.354079 44 H 2.736726 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579040 8.991055 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969605 12.752486 9.104711 31 C 4.530558 6.854906 6.616138 11.508987 7.774887 32 H 6.732517 7.881470 6.995811 8.833191 7.081993 33 H 5.738239 7.638296 7.222408 11.280775 8.078421 34 H 2.456342 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893436 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057944 9.637376 13.955938 10.631109 43 H 6.516693 8.774817 8.669026 13.644164 9.878810 44 H 3.395141 5.153346 5.022540 9.905040 6.144476 45 H 2.546478 3.916763 3.536377 8.150707 4.488629 46 H 2.767613 4.804087 4.193184 8.574665 5.087832 47 H 2.691685 4.484098 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051080 7.944783 6.731787 27 C 8.715127 9.626721 9.389013 8.169874 7.082039 28 C 10.098534 11.010785 10.749381 9.508558 8.444395 29 C 10.856255 11.868239 11.733486 10.547296 9.401781 30 C 10.335013 11.446570 11.474317 10.382480 9.148621 31 C 8.979812 10.114769 10.203111 9.163163 7.898202 32 H 7.841751 8.290630 8.035559 7.286140 6.779564 33 H 9.094805 10.055923 10.113137 9.207993 8.153799 34 H 5.126613 6.019088 5.867299 4.751588 3.563656 35 H 6.803730 8.074422 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274651 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269418 9.066389 8.697492 7.426881 6.440319 42 H 11.933850 12.934972 12.771601 11.564916 10.440993 43 H 11.062532 12.226330 12.337346 11.291466 10.024939 44 H 7.106623 8.266937 8.584631 7.808212 6.570910 45 H 5.425548 6.531665 6.839303 6.122519 4.929099 46 H 6.445980 7.431448 7.308690 6.148406 4.918914 47 H 6.776869 7.930190 8.081763 7.112740 5.802156 48 H 7.834088 8.936217 8.936426 7.821871 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665726 6.508014 7.280135 7.282972 33 H 3.139215 3.621657 4.036800 4.063075 3.627597 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302249 8.319305 9.606203 10.030532 9.211743 37 H 8.342858 9.153808 10.523848 11.167536 10.521939 38 H 10.066848 10.649171 12.035349 12.863317 12.395613 39 H 8.171939 8.212983 9.498145 10.629545 10.606141 40 H 5.914452 6.148828 7.488511 8.494852 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655702 4.738557 5.443714 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951189 4.913307 0.000000 35 H 2.828815 7.122951 4.811886 3.496324 0.000000 36 H 7.851825 8.679510 8.565690 5.249566 5.203898 37 H 9.143879 8.289843 9.273530 5.652605 6.815303 38 H 11.048032 9.038265 10.897386 7.041280 8.943653 39 H 9.463353 7.351794 9.479920 5.038555 8.087418 40 H 7.142119 6.430608 7.563410 2.781933 5.629959 41 H 3.369128 5.308151 4.159713 3.167093 4.521331 42 H 3.390762 8.069723 4.830280 6.932728 6.061381 43 H 2.135737 8.075736 4.155196 6.558952 4.571771 44 H 2.797205 5.152398 2.705775 3.635796 2.575765 45 H 4.102273 4.582242 3.800278 2.549823 3.015035 46 H 4.249167 7.395453 6.230514 2.672551 3.062344 47 H 4.431904 8.581359 6.845221 3.908531 2.517634 48 H 3.069278 7.893233 5.738729 3.764917 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819051 10.110459 7.368341 5.462805 42 H 11.093414 12.250835 13.935290 11.606035 9.513841 43 H 9.719739 11.165984 13.144021 11.567579 9.251577 44 H 6.045230 7.113522 9.073828 8.325100 6.128003 45 H 4.822874 5.519134 7.348663 6.698210 4.618240 46 H 5.815421 6.883759 8.458290 6.373314 4.036048 47 H 5.374424 6.967100 8.861973 7.529174 5.141314 48 H 6.704220 8.114518 9.926685 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400703 47 H 4.899462 6.879770 5.990692 4.923653 4.818291 48 H 3.557226 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820204089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000022 0.000019 -0.000025 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2457 1410. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000001010 -0.000000680 2 9 -0.000000001 -0.000000187 -0.000000177 3 9 0.000000971 0.000001258 0.000000542 4 8 0.000000242 0.000000296 0.000000144 5 7 -0.000000405 0.000000097 0.000000466 6 7 -0.000000880 0.000000503 0.000000865 7 7 -0.000000649 0.000000624 0.000001012 8 7 -0.000000012 -0.000000257 -0.000000595 9 7 -0.000000354 -0.000000046 0.000000079 10 6 -0.000000859 0.000000603 0.000000881 11 6 -0.000000821 0.000000563 0.000000965 12 6 -0.000000257 -0.000000053 0.000000134 13 6 -0.000000067 -0.000000010 -0.000000008 14 6 0.000000246 -0.000000239 -0.000000435 15 6 0.000000755 -0.000000079 -0.000000530 16 6 0.000000364 -0.000000518 -0.000000450 17 6 -0.000000435 -0.000000981 -0.000000645 18 6 -0.000000119 -0.000000560 -0.000000434 19 6 -0.000000291 -0.000000175 -0.000000006 20 6 -0.000000173 -0.000000539 -0.000000259 21 6 -0.000000472 -0.000000758 -0.000000368 22 6 -0.000000480 -0.000000690 -0.000000287 23 6 -0.000000170 -0.000000333 -0.000000034 24 6 0.000000116 -0.000000049 0.000000076 25 6 0.000000027 -0.000000087 -0.000000234 26 6 0.000000306 0.000000309 0.000000128 27 6 0.000000557 0.000000686 0.000000282 28 6 0.000000671 0.000000937 0.000000354 29 6 0.000000678 0.000000739 0.000000284 30 6 0.000000400 0.000000377 0.000000104 31 6 0.000000222 0.000000191 -0.000000034 32 1 -0.000000966 0.000000765 0.000001219 33 1 -0.000000590 0.000000456 0.000000668 34 1 0.000000163 0.000000151 0.000000052 35 1 0.000000197 -0.000000439 -0.000000467 36 1 -0.000000391 -0.000001232 -0.000000852 37 1 -0.000000630 -0.000001070 -0.000000530 38 1 -0.000000703 -0.000000855 -0.000000331 39 1 0.000000214 0.000000272 0.000000085 40 1 0.000000290 0.000000078 -0.000000143 41 1 0.000000608 0.000000809 0.000000364 42 1 0.000000789 0.000000929 0.000000346 43 1 0.000000364 0.000000239 0.000000013 44 1 -0.000000499 -0.000000195 0.000000095 45 1 -0.000000526 -0.000000238 0.000000120 46 1 0.000000890 0.000000053 -0.000000447 47 1 0.000000893 -0.000000357 -0.000000825 48 1 0.000000911 0.000000023 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000050 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 48 DE= -1.36D-11 DEPred=-3.51D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00203 0.00250 0.00307 0.00330 0.00773 Eigenvalues --- 0.00957 0.01120 0.01319 0.01466 0.01622 Eigenvalues --- 0.01794 0.01875 0.01998 0.02053 0.02068 Eigenvalues --- 0.02129 0.02139 0.02170 0.02174 0.02180 Eigenvalues --- 0.02186 0.02203 0.02205 0.02215 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02292 0.02304 Eigenvalues --- 0.02360 0.02483 0.02526 0.03123 0.04153 Eigenvalues --- 0.04365 0.04611 0.04859 0.05099 0.05396 Eigenvalues --- 0.05520 0.05616 0.05966 0.06495 0.06584 Eigenvalues --- 0.07046 0.08258 0.08476 0.09540 0.12715 Eigenvalues --- 0.14831 0.15555 0.15749 0.15913 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16012 0.16022 0.16184 0.16829 0.17881 Eigenvalues --- 0.19004 0.19264 0.20631 0.21996 0.22054 Eigenvalues --- 0.22395 0.22953 0.23229 0.23506 0.23671 Eigenvalues --- 0.24076 0.24542 0.24793 0.24937 0.24996 Eigenvalues --- 0.24999 0.25158 0.25721 0.25809 0.26596 Eigenvalues --- 0.27065 0.28891 0.29350 0.29801 0.30168 Eigenvalues --- 0.32199 0.33467 0.34093 0.34433 0.34492 Eigenvalues --- 0.34575 0.34691 0.34776 0.34824 0.35355 Eigenvalues --- 0.35415 0.35439 0.35459 0.35482 0.35563 Eigenvalues --- 0.35666 0.35902 0.35957 0.36191 0.36520 Eigenvalues --- 0.38178 0.39791 0.40989 0.41863 0.42343 Eigenvalues --- 0.42978 0.43378 0.45400 0.45832 0.46180 Eigenvalues --- 0.46578 0.46802 0.46859 0.47238 0.47656 Eigenvalues --- 0.47704 0.48107 0.49402 0.51312 0.52183 Eigenvalues --- 0.52835 0.53428 0.54087 0.56077 0.59122 Eigenvalues --- 0.63593 0.66141 1.26782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.10081586D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54420 0.45580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002384 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 0.00000 -0.00000 2.56642 R12 2.49431 0.00000 -0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 0.00000 -0.00000 2.04393 R17 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 -0.00000 0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 -0.00000 0.00000 2.77730 R32 2.70198 -0.00000 -0.00000 0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 -0.00000 0.00000 2.64919 R35 2.61765 0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 0.00000 2.64996 R38 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 -0.00000 0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 -0.00000 0.00000 -0.00000 2.04998 R42 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 -0.00000 0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 0.00000 1.56326 A2 1.86235 0.00000 -0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 -0.00000 0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 -0.00000 0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 -0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90298 0.00000 -0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 -0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 0.00000 1.92628 A19 1.91235 0.00000 -0.00000 0.00000 0.00000 1.91235 A20 1.89633 -0.00000 -0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 -0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 0.00000 1.90873 A25 1.91380 -0.00000 -0.00000 0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 -0.00000 0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 -0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A31 1.90330 0.00000 -0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 -0.00000 0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 -0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 -0.00000 0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 -0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 -0.00000 0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 -0.00000 0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 -0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 -0.00000 0.00000 2.09312 A50 2.07363 -0.00000 -0.00000 0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.247383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975964 6.687833 2 9 0 -2.023075 10.801310 2.789512 3 9 0 2.366680 9.389053 -0.064355 4 8 0 1.086728 8.436993 4.451644 5 7 0 1.114470 11.198077 5.101789 6 7 0 2.091491 10.926236 5.993002 7 7 0 2.730205 12.591042 4.598076 8 7 0 -0.482871 7.381290 6.490171 9 7 0 3.758078 4.204117 11.986493 10 6 0 3.034037 11.786233 5.648970 11 6 0 1.514398 12.187880 4.279504 12 6 0 -0.113716 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334937 4.370521 15 6 0 -1.352036 7.106939 3.450613 16 6 0 -1.466692 7.890382 5.802418 17 6 0 -2.180346 7.281631 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978131 4.688861 11.273374 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105078 6.381603 10.065754 22 6 0 0.823505 5.805751 10.917169 23 6 0 2.016631 5.283161 10.397747 24 6 0 2.264230 5.348875 9.020066 25 6 0 1.326467 5.924100 8.176598 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174313 9.306646 1.956445 28 6 0 1.280407 9.737408 0.642400 29 6 0 0.304995 10.513590 0.034951 30 6 0 -0.814914 10.866133 0.781477 31 6 0 -0.918333 10.434429 2.093902 32 1 0 3.973738 11.838091 6.182010 33 1 0 0.894725 12.578360 3.484233 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212218 8.961756 4.133339 36 1 0 -2.730397 7.073627 8.954855 37 1 0 -1.012223 6.804166 10.485761 38 1 0 0.637309 5.764860 11.985030 39 1 0 3.188308 4.946591 8.618759 40 1 0 1.513928 5.969506 7.109686 41 1 0 1.956506 8.704830 2.401817 42 1 0 0.423444 10.832039 -0.994594 43 1 0 -1.610089 11.470834 0.359339 44 1 0 -0.937211 11.094419 4.812066 45 1 0 -0.271818 10.114799 6.132280 46 1 0 -0.462533 6.499242 3.630766 47 1 0 -2.238533 6.494185 3.634458 48 1 0 -1.357612 7.412360 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905123 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789462 0.000000 5 N 5.432453 3.917682 5.615127 2.836731 0.000000 6 N 5.892384 5.216091 6.255417 3.095426 1.350085 7 N 7.619854 5.391448 5.667729 4.469741 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364284 9 N 9.351798 12.709411 13.192517 9.045845 10.163822 10 C 7.179452 5.892449 6.231688 4.054998 2.080883 11 C 6.601095 4.081221 5.237264 3.779112 1.347518 12 C 4.085580 3.020717 5.826395 2.423343 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437949 3.846397 15 C 3.718247 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994583 5.905704 18 C 2.544208 6.351225 8.793632 4.094434 5.323417 19 C 8.192199 11.590944 12.288604 8.010113 9.161418 20 C 3.984201 7.639254 9.498605 4.775619 6.034154 21 C 4.702319 8.726753 10.852348 6.096168 7.023295 22 C 6.076496 9.955773 11.653983 6.985395 7.936024 23 C 6.767348 10.230074 11.244397 6.794668 7.990450 24 C 6.296805 9.323616 9.942849 5.638570 7.133583 25 C 4.981337 8.001706 9.000070 4.499710 6.108537 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176546 30 C 6.917095 2.344368 3.608288 4.794485 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954256 6.967476 6.899095 4.785025 3.122804 33 H 6.805587 3.486273 4.993076 4.257190 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188609 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450925 7.239293 10.615439 6.058723 6.829363 37 H 4.426880 8.731049 11.375569 6.594110 7.267491 38 H 6.775036 10.816701 12.700913 8.005884 8.782172 39 H 7.122248 9.768130 9.788106 5.827898 7.466657 40 H 4.922784 7.383808 7.992957 3.651874 5.615085 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354619 2.554323 4.508660 5.764023 5.476171 44 H 4.164282 2.314246 6.132166 3.359784 2.074628 45 H 3.481084 3.835661 6.773970 2.735912 2.038921 46 H 4.215625 4.653041 5.478081 2.613222 5.170097 47 H 3.470092 4.394506 6.577953 3.936960 5.960058 48 H 4.611229 3.475403 4.884447 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409214 6.406669 0.000000 9 N 9.158948 11.224337 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908426 0.000000 11 C 2.204736 1.319930 5.655037 11.321319 2.084722 12 C 2.427756 3.601762 3.378372 10.062869 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173268 10.363440 6.779838 16 C 4.681175 6.415652 1.303872 8.895479 5.954642 17 C 5.979693 8.013029 2.306442 7.761696 7.296497 18 C 5.196121 7.335221 1.378391 6.864399 6.497903 19 C 8.220298 10.347247 6.488970 1.162684 9.055922 20 C 5.585046 7.826866 2.462587 5.394847 6.797297 21 C 6.485824 8.745940 3.731876 4.832666 7.653238 22 C 7.216271 9.466077 4.877217 3.510043 8.270824 23 C 7.159027 9.356842 5.091051 2.592506 8.116399 24 C 6.348221 8.498241 4.251781 3.513082 7.307288 25 C 5.511326 7.695740 2.870739 4.835946 6.608275 26 C 4.061642 4.396076 4.436533 11.371207 4.692274 27 C 4.445007 4.492914 5.196916 11.546147 4.820962 28 C 5.540768 5.088469 6.546516 12.862527 5.686708 29 C 6.233797 5.569521 7.218165 13.948928 6.370597 30 C 5.967479 5.487223 6.696535 13.814743 6.273237 31 C 4.950141 4.922773 5.370146 12.591622 5.485172 32 H 2.100013 2.149920 6.310262 9.592501 1.081600 33 H 3.233526 2.147043 6.159787 12.272537 3.144870 34 H 3.195941 4.960899 1.948206 8.181635 4.320573 35 H 5.083251 6.149410 3.323127 10.952241 6.148007 36 H 6.845858 8.901773 3.349730 7.715260 8.146547 37 H 6.841738 9.064134 4.071612 5.636331 8.036650 38 H 8.041072 10.273464 5.836191 3.489286 9.063492 39 H 6.622217 8.649473 4.892464 3.495359 7.458159 40 H 5.113681 7.185559 2.522725 5.651199 6.186981 41 H 4.224864 4.530431 4.941353 10.740954 4.604359 42 H 7.184550 6.300253 8.291610 14.951848 7.201571 43 H 6.762873 6.169271 7.455340 14.724575 7.046104 44 H 3.255140 3.966814 4.099975 10.999746 4.117017 45 H 2.502611 4.183026 2.764905 9.243810 3.735767 46 H 5.630406 6.945451 2.992427 9.638430 6.652174 47 H 6.629851 7.923925 3.467622 10.533767 7.737185 48 H 6.094500 6.953718 4.181367 11.328560 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969355 2.523793 1.504031 2.481515 17 C 7.206080 4.787694 4.820752 3.915364 4.675146 18 C 6.660400 4.388099 4.276859 3.672042 4.348347 19 C 10.358186 8.983873 8.944992 8.925041 9.262453 20 C 7.370171 5.371396 5.292236 4.935459 5.478751 21 C 8.355612 6.411060 6.535327 6.147795 6.770606 22 C 9.234040 7.494123 7.604137 7.346404 7.885146 23 C 9.239063 7.691975 7.643401 7.547167 7.933268 24 C 8.355068 6.849517 6.613091 6.601599 6.869277 25 C 7.379540 5.649091 5.356441 5.239247 5.559534 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772100 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100762 30 C 4.405554 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332838 2.645474 1.924004 2.496189 3.096274 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126055 5.746087 5.880043 4.951644 5.674299 37 H 8.595686 6.557770 6.822896 6.312843 7.049855 38 H 10.069737 8.353916 8.565218 8.278070 8.865379 39 H 8.606241 7.310151 6.957008 7.078424 7.210517 40 H 6.832138 5.163057 4.640603 4.613827 4.785010 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065358 43 H 5.064016 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722969 3.030872 2.503319 3.718857 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314056 6.775111 27 C 4.875677 7.243432 6.564563 10.553808 7.385978 28 C 6.130567 8.535670 7.917332 11.890656 8.766154 29 C 6.579041 8.991058 8.560670 12.937360 9.560424 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854910 6.616140 11.508983 7.774887 32 H 6.732516 7.881483 6.995811 8.833159 7.081984 33 H 5.738241 7.638308 7.222410 11.280758 8.078417 34 H 2.456342 4.208234 3.193652 7.119453 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744599 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675365 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153359 5.022543 9.905028 6.144474 45 H 2.546480 3.916776 3.536379 8.150694 4.488626 46 H 2.767613 4.804082 4.193188 8.574678 5.087839 47 H 2.691684 4.484088 4.393338 9.424745 5.576529 48 H 3.436137 5.708152 5.405111 10.243401 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045125 9.089731 9.051077 7.944769 6.731772 27 C 8.715137 9.626729 9.389010 8.169860 7.082025 28 C 10.098545 11.010793 10.749378 9.508544 8.444382 29 C 10.856265 11.868246 11.733483 10.547283 9.401768 30 C 10.335023 11.446578 11.474314 10.382467 9.148608 31 C 8.979822 10.114776 10.203108 9.163149 7.898189 32 H 7.841777 8.290646 8.035534 7.286076 6.779507 33 H 9.094824 10.055936 10.113124 9.207955 8.153764 34 H 5.126624 6.019096 5.867296 4.751572 3.563638 35 H 6.803733 8.074425 8.405833 7.547953 6.172325 36 H 2.933478 4.253047 5.274655 5.284442 4.287802 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269429 9.066398 8.697490 7.426867 6.440303 42 H 11.933860 12.934980 12.771598 11.564903 10.440981 43 H 11.062542 12.226337 12.337343 11.291453 10.024927 44 H 7.106639 8.266947 8.584622 7.808186 6.570884 45 H 5.425566 6.531675 6.839292 6.122489 4.929067 46 H 6.445982 7.431453 7.308703 6.148425 4.918933 47 H 6.776864 7.930189 8.081774 7.112762 5.802178 48 H 7.834090 8.936221 8.936435 7.821884 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282970 33 H 3.139218 3.621660 4.036803 4.063078 3.627600 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342879 9.153828 10.523869 11.167557 10.521960 38 H 10.066862 10.649185 12.035363 12.863330 12.395626 39 H 8.171915 8.212958 9.498122 10.629522 10.606119 40 H 5.914425 6.148800 7.488485 8.494828 8.333469 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655698 4.738553 5.443710 5.226123 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951181 4.913305 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851830 8.679528 8.565705 5.249570 5.203898 37 H 9.143900 8.289902 9.273573 5.652626 6.815310 38 H 11.048045 9.038304 10.897413 7.041293 8.943657 39 H 9.463331 7.351695 9.479862 5.038530 8.087412 40 H 7.142095 6.430516 7.563351 2.781894 5.629953 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069720 4.830283 6.932728 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249165 7.395448 6.230514 2.672556 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069275 7.893229 5.738730 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316982 0.000000 38 H 4.715536 2.459456 0.000000 39 H 6.298279 4.957897 4.302202 0.000000 40 H 4.757944 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819072 10.110474 7.368315 5.462775 42 H 11.093417 12.250855 13.935303 11.606013 9.513819 43 H 9.719743 11.166004 13.144034 11.567557 9.251556 44 H 6.045245 7.113558 9.073849 8.325059 6.127959 45 H 4.822889 5.519174 7.348684 6.698165 4.618188 46 H 5.815415 6.883756 8.458292 6.373338 4.036075 47 H 5.374412 6.967086 8.861966 7.529204 5.141349 48 H 6.704214 8.114517 9.926686 8.087052 5.700449 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399378 6.061010 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818292 48 H 3.557226 5.138038 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822290172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000008 -0.000009 0.000012 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3632 145. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2817 2697. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000000965 -0.000000797 2 9 0.000000010 -0.000000202 -0.000000178 3 9 0.000000957 0.000001270 0.000000540 4 8 0.000000220 0.000000329 0.000000141 5 7 -0.000000609 0.000000314 0.000000531 6 7 -0.000000625 0.000000290 0.000000722 7 7 -0.000000877 0.000000727 0.000001059 8 7 0.000000033 -0.000000366 -0.000000253 9 7 -0.000000280 -0.000000112 0.000000142 10 6 -0.000000842 0.000000627 0.000001062 11 6 -0.000000606 0.000000443 0.000000690 12 6 -0.000000446 -0.000000082 0.000000177 13 6 0.000000143 0.000000120 0.000000003 14 6 0.000000272 -0.000000261 -0.000000373 15 6 0.000000768 -0.000000138 -0.000000566 16 6 0.000000032 -0.000000442 -0.000000546 17 6 -0.000000145 -0.000000990 -0.000000699 18 6 -0.000000122 -0.000000643 -0.000000391 19 6 -0.000000280 -0.000000173 0.000000023 20 6 -0.000000174 -0.000000490 -0.000000416 21 6 -0.000000433 -0.000000744 -0.000000422 22 6 -0.000000492 -0.000000636 -0.000000246 23 6 -0.000000265 -0.000000271 -0.000000150 24 6 -0.000000003 -0.000000019 -0.000000108 25 6 0.000000055 -0.000000156 -0.000000094 26 6 0.000000309 0.000000315 0.000000089 27 6 0.000000526 0.000000704 0.000000299 28 6 0.000000706 0.000000905 0.000000385 29 6 0.000000657 0.000000756 0.000000266 30 6 0.000000403 0.000000379 0.000000091 31 6 0.000000248 0.000000156 0.000000026 32 1 -0.000000957 0.000000787 0.000001231 33 1 -0.000000552 0.000000396 0.000000716 34 1 0.000000158 0.000000163 0.000000057 35 1 0.000000173 -0.000000437 -0.000000466 36 1 -0.000000386 -0.000001236 -0.000000843 37 1 -0.000000641 -0.000001018 -0.000000508 38 1 -0.000000689 -0.000000835 -0.000000318 39 1 0.000000197 0.000000240 0.000000106 40 1 0.000000275 0.000000042 -0.000000107 41 1 0.000000594 0.000000828 0.000000360 42 1 0.000000790 0.000000930 0.000000340 43 1 0.000000348 0.000000244 0.000000004 44 1 -0.000000477 -0.000000225 0.000000101 45 1 -0.000000523 -0.000000235 0.000000100 46 1 0.000000877 0.000000063 -0.000000451 47 1 0.000000874 -0.000000369 -0.000000822 48 1 0.000000911 0.000000018 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000022 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 49 DE= -2.59D-11 DEPred=-2.25D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00241 0.00283 0.00306 0.00341 0.00766 Eigenvalues --- 0.00957 0.01112 0.01287 0.01443 0.01620 Eigenvalues --- 0.01794 0.01876 0.02003 0.02051 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02186 0.02203 0.02205 0.02215 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02310 Eigenvalues --- 0.02357 0.02480 0.02517 0.03125 0.04153 Eigenvalues --- 0.04333 0.04613 0.04862 0.05100 0.05387 Eigenvalues --- 0.05521 0.05617 0.05967 0.06495 0.06572 Eigenvalues --- 0.07048 0.08237 0.08441 0.09500 0.12706 Eigenvalues --- 0.14871 0.15401 0.15722 0.15905 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16012 0.16021 0.16182 0.16841 0.17838 Eigenvalues --- 0.19011 0.19122 0.20626 0.21793 0.22047 Eigenvalues --- 0.22396 0.22956 0.23207 0.23458 0.23661 Eigenvalues --- 0.24067 0.24489 0.24746 0.24908 0.24995 Eigenvalues --- 0.24998 0.25130 0.25706 0.25792 0.26441 Eigenvalues --- 0.27031 0.28884 0.29343 0.29774 0.30136 Eigenvalues --- 0.32127 0.33469 0.34106 0.34424 0.34493 Eigenvalues --- 0.34573 0.34690 0.34763 0.34810 0.35354 Eigenvalues --- 0.35414 0.35436 0.35459 0.35476 0.35560 Eigenvalues --- 0.35665 0.35901 0.35955 0.36194 0.36476 Eigenvalues --- 0.38068 0.39668 0.40936 0.41876 0.42342 Eigenvalues --- 0.42965 0.43235 0.45398 0.45635 0.46170 Eigenvalues --- 0.46588 0.46803 0.46851 0.47197 0.47667 Eigenvalues --- 0.47687 0.48098 0.49368 0.51279 0.52120 Eigenvalues --- 0.52681 0.53429 0.54100 0.56005 0.59044 Eigenvalues --- 0.63546 0.66070 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.06117672D-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= 2.41181865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002120 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.248534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975978 6.687837 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366689 9.389062 -0.064350 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114460 11.198085 5.101789 6 7 0 2.091482 10.926251 5.993004 7 7 0 2.730187 12.591060 4.598078 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758069 4.204092 11.986488 10 6 0 3.034022 11.786254 5.648974 11 6 0 1.514383 12.187890 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352023 7.106933 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180339 7.281645 8.048484 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978124 4.688841 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105061 6.381632 10.065758 22 6 0 0.823520 5.805774 10.917171 23 6 0 2.016627 5.283148 10.397744 24 6 0 2.264211 5.348831 9.020059 25 6 0 1.326451 5.924062 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973721 11.838119 6.182015 33 1 0 0.894710 12.578365 3.484231 34 1 0 0.938640 8.021955 5.322108 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730389 7.073646 8.954861 37 1 0 -1.012191 6.804225 10.485767 38 1 0 0.637336 5.764907 11.985036 39 1 0 3.188276 4.946518 8.618748 40 1 0 1.513900 5.969445 7.109677 41 1 0 1.956514 8.704839 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470825 0.359334 44 1 0 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6.330050 9.535971 4.994581 5.905694 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590950 12.288606 8.010117 9.161436 20 C 3.984200 7.639255 9.498605 4.775619 6.034159 21 C 4.702320 8.726745 10.852340 6.096158 7.023278 22 C 6.076496 9.955768 11.653975 6.985387 7.936015 23 C 6.767347 10.230078 11.244398 6.794671 7.990465 24 C 6.296803 9.323628 9.942860 5.638584 7.133620 25 C 4.981335 8.001718 9.000081 4.499726 6.108574 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743185 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954243 6.967475 6.899095 4.785029 3.122805 33 H 6.805571 3.486270 4.993075 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058720 6.829350 37 H 4.426881 8.731032 11.375552 6.594091 7.267453 38 H 6.775037 10.816691 12.700900 8.005872 8.782150 39 H 7.122246 9.768149 9.788126 5.827922 7.466713 40 H 4.922781 7.383828 7.992978 3.651907 5.615144 41 H 6.564184 4.514709 2.591990 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164264 2.314247 6.132167 3.359784 2.074628 45 H 3.481068 3.835662 6.773970 2.735911 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170097 47 H 3.470107 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409222 6.406676 0.000000 9 N 9.158973 11.224366 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908457 0.000000 11 C 2.204736 1.319930 5.655043 11.321341 2.084722 12 C 2.427756 3.601762 3.378377 10.062881 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173262 10.363430 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979683 8.013018 2.306442 7.761695 7.296487 18 C 5.196122 7.335221 1.378391 6.864398 6.497904 19 C 8.220321 10.347273 6.488970 1.162684 9.055950 20 C 5.585054 7.826874 2.462587 5.394847 6.797306 21 C 6.485806 8.745922 3.731873 4.832666 7.653219 22 C 7.216261 9.466067 4.877216 3.510043 8.270814 23 C 7.159047 9.356862 5.091051 2.592507 8.116422 24 C 6.348268 8.498290 4.251783 3.513082 7.307341 25 C 5.511372 7.695784 2.870742 4.835946 6.608324 26 C 4.061642 4.396076 4.436534 11.371212 4.692275 27 C 4.445006 4.492915 5.196916 11.546151 4.820963 28 C 5.540768 5.088469 6.546517 12.862531 5.686708 29 C 6.233796 5.569520 7.218166 13.948932 6.370596 30 C 5.967478 5.487221 6.696536 13.814747 6.273236 31 C 4.950140 4.922772 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310272 9.592538 1.081600 33 H 3.233526 2.147043 6.159792 12.272557 3.144870 34 H 3.195948 4.960906 1.948207 8.181639 4.320581 35 H 5.083252 6.149409 3.323127 10.952243 6.148008 36 H 6.845845 8.901758 3.349730 7.715257 8.146533 37 H 6.841696 9.064090 4.071607 5.636332 8.036605 38 H 8.041048 10.273438 5.836188 3.489287 9.063465 39 H 6.622287 8.649546 4.892467 3.495359 7.458239 40 H 5.113754 7.185630 2.522730 5.651199 6.187058 41 H 4.224864 4.530433 4.941353 10.740957 4.604361 42 H 7.184548 6.300252 8.291610 14.951852 7.201570 43 H 6.762871 6.169269 7.455341 14.724580 7.046102 44 H 3.255140 3.966814 4.099978 10.999758 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735767 46 H 5.630408 6.945454 2.992420 9.638416 6.652177 47 H 6.629852 7.923926 3.467616 10.533754 7.737187 48 H 6.094501 6.953719 4.181362 11.328550 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820748 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358207 8.983885 8.944996 8.925040 9.262444 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355595 6.411045 6.535318 6.147792 6.770606 22 C 9.234031 7.494114 7.604131 7.346401 7.885143 23 C 9.239079 7.691984 7.643405 7.547166 7.933260 24 C 8.355108 6.849543 6.613105 6.601600 6.869264 25 C 7.379577 5.649117 5.356455 5.239248 5.559521 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084929 4.352898 5.125936 5.100764 30 C 4.405552 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496189 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746075 5.880038 4.951644 5.674305 37 H 8.595646 6.557739 6.822877 6.312836 7.049858 38 H 10.069714 8.353898 8.565206 8.278066 8.865379 39 H 8.606301 7.310189 6.957030 7.078427 7.210500 40 H 6.832199 5.163101 4.640630 4.613831 4.784991 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553789 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220067 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917332 11.890659 8.766155 29 C 6.579040 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732517 7.881474 6.995814 8.833192 7.081995 33 H 5.738239 7.638297 7.222409 11.280775 8.078421 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644163 9.878810 44 H 3.395140 5.153346 5.022539 9.905038 6.144476 45 H 2.546478 3.916764 3.536377 8.150705 4.488629 46 H 2.767613 4.804087 4.193185 8.574665 5.087832 47 H 2.691685 4.484097 4.393338 9.424733 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944781 6.731785 27 C 8.715128 9.626722 9.389012 8.169872 7.082037 28 C 10.098536 11.010786 10.749380 9.508556 8.444393 29 C 10.856257 11.868240 11.733485 10.547294 9.401779 30 C 10.335014 11.446572 11.474317 10.382478 9.148619 31 C 8.979814 10.114770 10.203111 9.163161 7.898200 32 H 7.841758 8.290636 8.035560 7.286136 6.779561 33 H 9.094808 10.055926 10.113138 9.207990 8.153797 34 H 5.126615 6.019090 5.867299 4.751586 3.563654 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269419 9.066390 8.697492 7.426879 6.440316 42 H 11.933852 12.934974 12.771600 11.564914 10.440991 43 H 11.062534 12.226331 12.337346 11.291464 10.024938 44 H 7.106625 8.266938 8.584630 7.808209 6.570907 45 H 5.425551 6.531666 6.839302 6.122515 4.929095 46 H 6.445980 7.431448 7.308691 6.148407 4.918916 47 H 6.776868 7.930190 8.081764 7.112742 5.802158 48 H 7.834088 8.936217 8.936426 7.821871 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508010 7.280131 7.282969 33 H 3.139216 3.621659 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342861 9.153811 10.523851 11.167539 10.521943 38 H 10.066850 10.649173 12.035351 12.863319 12.395615 39 H 8.171936 8.212979 9.498142 10.629541 10.606138 40 H 5.914449 6.148824 7.488507 8.494848 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951189 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679514 8.565691 5.249567 5.203898 37 H 9.143883 8.289855 9.273536 5.652608 6.815304 38 H 11.048034 9.038275 10.897391 7.041282 8.943654 39 H 9.463350 7.351785 9.479915 5.038552 8.087417 40 H 7.142116 6.430600 7.563404 2.781928 5.629958 41 H 3.369128 5.308148 4.159716 3.167092 4.521331 42 H 3.390762 8.069718 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582242 3.800278 2.549823 3.015036 46 H 4.249167 7.395452 6.230514 2.672551 3.062344 47 H 4.431904 8.581359 6.845221 3.908531 2.517634 48 H 3.069277 7.893231 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819054 10.110461 7.368337 5.462801 42 H 11.093415 12.250838 13.935292 11.606031 9.513838 43 H 9.719739 11.165988 13.144024 11.567576 9.251574 44 H 6.045230 7.113527 9.073831 8.325095 6.127997 45 H 4.822876 5.519140 7.348666 6.698204 4.618233 46 H 5.815420 6.883758 8.458289 6.373316 4.036050 47 H 5.374423 6.967099 8.861972 7.529176 5.141318 48 H 6.704220 8.114518 9.926684 8.087037 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557226 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820258701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000006 0.000008 -0.000010 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 -0.000000978 -0.000000721 2 9 0.000000003 -0.000000192 -0.000000158 3 9 0.000000956 0.000001260 0.000000547 4 8 0.000000249 0.000000303 0.000000151 5 7 -0.000000532 0.000000195 0.000000571 6 7 -0.000000773 0.000000420 0.000000688 7 7 -0.000000700 0.000000729 0.000001051 8 7 0.000000016 -0.000000313 -0.000000372 9 7 -0.000000364 -0.000000051 0.000000071 10 6 -0.000000838 0.000000589 0.000001012 11 6 -0.000000751 0.000000409 0.000000825 12 6 -0.000000334 -0.000000044 0.000000158 13 6 0.000000042 0.000000077 0.000000030 14 6 0.000000283 -0.000000239 -0.000000422 15 6 0.000000773 -0.000000118 -0.000000544 16 6 0.000000271 -0.000000557 -0.000000373 17 6 -0.000000245 -0.000000996 -0.000000698 18 6 -0.000000108 -0.000000577 -0.000000531 19 6 -0.000000069 -0.000000309 0.000000199 20 6 -0.000000206 -0.000000498 -0.000000309 21 6 -0.000000446 -0.000000760 -0.000000426 22 6 -0.000000636 -0.000000595 -0.000000254 23 6 -0.000000303 -0.000000249 -0.000000120 24 6 0.000000086 -0.000000022 -0.000000148 25 6 -0.000000009 -0.000000083 -0.000000210 26 6 0.000000293 0.000000308 0.000000125 27 6 0.000000563 0.000000687 0.000000276 28 6 0.000000678 0.000000935 0.000000344 29 6 0.000000667 0.000000740 0.000000285 30 6 0.000000420 0.000000375 0.000000086 31 6 0.000000225 0.000000186 -0.000000028 32 1 -0.000000945 0.000000781 0.000001226 33 1 -0.000000583 0.000000443 0.000000668 34 1 0.000000151 0.000000165 0.000000057 35 1 0.000000164 -0.000000422 -0.000000476 36 1 -0.000000397 -0.000001230 -0.000000853 37 1 -0.000000629 -0.000001074 -0.000000526 38 1 -0.000000691 -0.000000874 -0.000000303 39 1 0.000000262 0.000000256 0.000000096 40 1 0.000000298 0.000000073 -0.000000105 41 1 0.000000602 0.000000814 0.000000365 42 1 0.000000788 0.000000928 0.000000350 43 1 0.000000358 0.000000243 0.000000013 44 1 -0.000000496 -0.000000212 0.000000090 45 1 -0.000000528 -0.000000244 0.000000078 46 1 0.000000875 0.000000067 -0.000000447 47 1 0.000000868 -0.000000372 -0.000000820 48 1 0.000000909 0.000000026 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000044 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 50 DE= 9.55D-12 DEPred=-5.25D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00202 0.00250 0.00306 0.00330 0.00774 Eigenvalues --- 0.00957 0.01120 0.01319 0.01466 0.01622 Eigenvalues --- 0.01794 0.01875 0.01996 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02187 0.02203 0.02206 0.02216 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02301 Eigenvalues --- 0.02356 0.02484 0.02526 0.03123 0.04153 Eigenvalues --- 0.04364 0.04613 0.04860 0.05100 0.05396 Eigenvalues --- 0.05519 0.05616 0.05967 0.06495 0.06580 Eigenvalues --- 0.07047 0.08256 0.08480 0.09539 0.12712 Eigenvalues --- 0.14776 0.15547 0.15750 0.15910 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16012 0.16024 0.16188 0.16801 0.17888 Eigenvalues --- 0.19006 0.19253 0.20630 0.21989 0.22054 Eigenvalues --- 0.22394 0.22956 0.23230 0.23502 0.23674 Eigenvalues --- 0.24078 0.24541 0.24786 0.24933 0.24996 Eigenvalues --- 0.25000 0.25166 0.25715 0.25810 0.26622 Eigenvalues --- 0.27081 0.28880 0.29351 0.29791 0.30165 Eigenvalues --- 0.32195 0.33471 0.34107 0.34439 0.34491 Eigenvalues --- 0.34575 0.34693 0.34774 0.34822 0.35354 Eigenvalues --- 0.35415 0.35437 0.35458 0.35481 0.35563 Eigenvalues --- 0.35667 0.35899 0.35957 0.36195 0.36518 Eigenvalues --- 0.38178 0.39820 0.41039 0.41890 0.42342 Eigenvalues --- 0.42979 0.43346 0.45399 0.45814 0.46168 Eigenvalues --- 0.46590 0.46803 0.46861 0.47229 0.47681 Eigenvalues --- 0.47713 0.48109 0.49413 0.51307 0.52182 Eigenvalues --- 0.52840 0.53429 0.54102 0.56081 0.59123 Eigenvalues --- 0.63623 0.66132 1.26783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.56140675D-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= 2.01793766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006724 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 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0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000435 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.519069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961572 7.975938 6.687826 2 9 0 -2.023067 10.801330 2.789524 3 9 0 2.366659 9.389029 -0.064367 4 8 0 1.086720 8.436981 4.451638 5 7 0 1.114492 11.198063 5.101787 6 7 0 2.091516 10.926208 5.992993 7 7 0 2.730241 12.591009 4.598066 8 7 0 -0.482876 7.381303 6.490177 9 7 0 3.758094 4.204164 11.986504 10 6 0 3.034069 11.786194 5.648957 11 6 0 1.514426 12.187863 4.279501 12 6 0 -0.113702 10.439111 5.102065 13 6 0 -0.055713 9.197585 4.168441 14 6 0 -1.347742 8.334947 4.370526 15 6 0 -1.352061 7.106953 3.450613 16 6 0 -1.466699 7.890387 5.802422 17 6 0 -2.180361 7.281603 8.048471 18 6 0 -0.859637 7.036323 7.770413 19 6 0 2.978142 4.688898 11.273383 20 6 0 0.127334 6.443670 8.683992 21 6 0 -0.105118 6.381537 10.065748 22 6 0 0.823471 5.805696 10.917164 23 6 0 2.016637 5.283187 10.397753 24 6 0 2.264270 5.348970 9.020082 25 6 0 1.326501 5.924182 8.176612 26 6 0 0.056265 9.652056 2.717140 27 6 0 1.174301 9.306633 1.956439 28 6 0 1.280393 9.737395 0.642394 29 6 0 0.304987 10.513588 0.034950 30 6 0 -0.814916 10.866142 0.781482 31 6 0 -0.918332 10.434438 2.093908 32 1 0 3.973774 11.838040 6.181991 33 1 0 0.894753 12.578352 3.484235 34 1 0 0.938630 8.021947 5.322105 35 1 0 -2.212221 8.961776 4.133350 36 1 0 -2.730416 7.073586 8.954840 37 1 0 -1.012296 6.804035 10.485748 38 1 0 0.637246 5.764749 11.985018 39 1 0 3.188380 4.946749 8.618784 40 1 0 1.513990 5.969641 7.109708 41 1 0 1.956491 8.704809 2.401807 42 1 0 0.423433 10.832037 -0.994595 43 1 0 -1.610086 11.470852 0.359348 44 1 0 -0.937191 11.094427 4.812071 45 1 0 -0.271804 10.114798 6.132282 46 1 0 -0.462561 6.499248 3.630757 47 1 0 -2.238562 6.494205 3.634462 48 1 0 -1.357642 7.412377 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905140 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647770 4.245414 4.789462 0.000000 5 N 5.432486 3.917682 5.615129 2.836730 0.000000 6 N 5.892417 5.216090 6.255417 3.095423 1.350085 7 N 7.619889 5.391448 5.667729 4.469738 2.191958 8 N 2.556675 5.269118 7.423804 2.780959 4.364272 9 N 9.351800 12.709401 13.192514 9.045838 10.163788 10 C 7.179486 5.892448 6.231686 4.054994 2.080882 11 C 6.601129 4.081220 5.237267 3.779111 1.347518 12 C 4.085612 3.020716 5.826396 2.423344 1.443769 13 C 4.035311 2.888579 4.880697 1.401383 2.498484 14 C 2.846615 3.006438 5.880148 2.437949 3.846397 15 C 3.718227 3.812572 5.602842 2.952741 5.054447 16 C 1.739513 4.226191 7.166573 2.939954 4.253722 17 C 1.715734 6.330067 9.535973 4.994589 5.905731 18 C 2.544209 6.351228 8.793634 4.094437 5.323423 19 C 8.192201 11.590935 12.288602 8.010107 9.161388 20 C 3.984201 7.639252 9.498606 4.775618 6.034147 21 C 4.702318 8.726771 10.852370 6.096192 7.023338 22 C 6.076495 9.955786 11.654001 6.985413 7.936053 23 C 6.767350 10.230067 11.244395 6.794664 7.990425 24 C 6.296808 9.323590 9.942826 5.638539 7.133507 25 C 4.981340 8.001681 9.000046 4.499676 6.108463 26 C 5.261470 2.376907 3.625450 2.355150 3.032577 27 C 6.423568 3.626473 2.347800 2.643858 3.670735 28 C 7.592381 4.081050 1.341955 4.029755 4.695451 29 C 7.833954 3.618052 2.350530 4.942726 5.176547 30 C 6.917104 2.344368 3.608288 4.794485 4.743187 31 C 5.596708 1.356071 4.067210 3.683607 3.709829 32 H 7.954290 6.967475 6.899091 4.785019 3.122804 33 H 6.805620 3.486274 4.993082 4.257191 2.137746 34 H 4.132661 4.786500 5.737792 0.975652 3.188602 35 H 2.838794 2.285959 6.226518 3.355552 4.123817 36 H 2.450923 7.239306 10.615440 6.058730 6.829396 37 H 4.426877 8.731088 11.375609 6.594154 7.267582 38 H 6.775034 10.816724 12.700944 8.005915 8.782228 39 H 7.122253 9.768089 9.788064 5.827847 7.466539 40 H 4.922790 7.383765 7.992910 3.651803 5.614957 41 H 6.564188 4.514709 2.591989 2.242775 3.770301 42 H 8.867647 4.506202 2.593014 5.986459 6.146333 43 H 7.354629 2.554323 4.508660 5.764023 5.476172 44 H 4.164318 2.314245 6.132166 3.359784 2.074627 45 H 3.481121 3.835659 6.773971 2.735913 2.038921 46 H 4.215606 4.653037 5.478071 2.613221 5.170095 47 H 3.470059 4.394506 6.577948 3.936960 5.960058 48 H 4.611210 3.475398 4.884445 3.350823 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409199 6.406656 0.000000 9 N 9.158905 11.224290 7.634766 0.000000 10 C 1.321493 1.358091 5.699090 9.908375 0.000000 11 C 2.204736 1.319930 5.655026 11.321281 2.084722 12 C 2.427756 3.601762 3.378363 10.062846 3.467303 13 C 3.305710 4.411513 2.978558 10.030029 4.294133 14 C 4.601687 5.898795 2.479991 10.056643 5.722391 15 C 5.736604 6.932294 3.173280 10.363460 6.779834 16 C 4.681177 6.415654 1.303872 8.895481 5.954644 17 C 5.979721 8.013058 2.306442 7.761700 7.296526 18 C 5.196126 7.335226 1.378391 6.864400 6.497908 19 C 8.220259 10.347206 6.488971 1.162684 9.055877 20 C 5.585037 7.826857 2.462587 5.394849 6.797287 21 C 6.485874 8.745990 3.731881 4.832666 7.653291 22 C 7.216304 9.466111 4.877222 3.510044 8.270860 23 C 7.158995 9.356809 5.091052 2.592507 8.116363 24 C 6.348126 8.498146 4.251777 3.513083 7.307184 25 C 5.511234 7.695652 2.870733 4.835947 6.608178 26 C 4.061641 4.396075 4.436531 11.371200 4.692272 27 C 4.445005 4.492913 5.196914 11.546142 4.820959 28 C 5.540768 5.088469 6.546515 12.862523 5.686707 29 C 6.233797 5.569521 7.218164 13.948922 6.370596 30 C 5.967479 5.487223 6.696534 13.814735 6.273236 31 C 4.950140 4.922773 5.370144 12.591614 5.485171 32 H 2.100013 2.149920 6.310247 9.592443 1.081600 33 H 3.233526 2.147043 6.159779 12.272503 3.144870 34 H 3.195930 4.960890 1.948204 8.181629 4.320562 35 H 5.083249 6.149408 3.323126 10.952240 6.148005 36 H 6.845894 8.901810 3.349730 7.715267 8.146584 37 H 6.841843 9.064241 4.071623 5.636330 8.036762 38 H 8.041139 10.273535 5.836197 3.489287 9.063566 39 H 6.622071 8.649323 4.892457 3.495361 7.457996 40 H 5.113526 7.185411 2.522713 5.651199 6.186819 41 H 4.224863 4.530430 4.941351 10.740950 4.604356 42 H 7.184550 6.300254 8.291609 14.951842 7.201570 43 H 6.762872 6.169271 7.455339 14.724566 7.046104 44 H 3.255140 3.966814 4.099967 10.999723 4.117017 45 H 2.502612 4.183027 2.764893 9.243786 3.735768 46 H 5.630403 6.945446 2.992443 9.638457 6.652169 47 H 6.629849 7.923923 3.467634 10.533792 7.737182 48 H 6.094499 6.953716 4.181378 11.328582 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447448 2.969360 2.523795 1.504032 2.481515 17 C 7.206106 4.787718 4.820762 3.915363 4.675135 18 C 6.660406 4.388105 4.276862 3.672044 4.348350 19 C 10.358153 8.983853 8.944984 8.925043 9.262472 20 C 7.370164 5.371392 5.292235 4.935460 5.478760 21 C 8.355657 6.411094 6.535350 6.147803 6.770606 22 C 9.234070 7.494145 7.604153 7.346411 7.885150 23 C 9.239036 7.691958 7.643395 7.547169 7.933285 24 C 8.354989 6.849463 6.613061 6.601596 6.869304 25 C 7.379464 5.649036 5.356409 5.239242 5.559561 26 C 3.316251 2.517184 1.524913 2.537656 2.999819 27 C 3.716690 3.582795 2.533334 3.623905 3.667922 28 C 4.391823 4.724889 3.809145 4.772098 4.662095 29 C 4.720397 5.084929 4.352898 5.125934 5.100757 30 C 4.405555 4.397897 3.851229 4.424035 4.641583 31 C 3.710745 3.113914 2.564684 3.126539 3.619520 32 H 3.128936 4.453168 5.221413 6.623564 7.629425 33 H 1.081168 2.865433 3.577864 4.880654 5.914855 34 H 4.332831 2.645469 1.924003 2.496191 3.096282 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126088 5.746114 5.880053 4.951643 5.674284 37 H 8.595780 6.557842 6.822939 6.312857 7.049846 38 H 10.069798 8.353959 8.565246 8.278079 8.865378 39 H 8.606116 7.310068 6.956960 7.078417 7.210553 40 H 6.832010 5.162962 4.640544 4.613817 4.785050 41 H 3.981560 3.819018 2.722644 3.864014 3.820949 42 H 5.553793 6.132876 5.436723 6.177138 6.065352 43 H 5.064017 5.079076 4.700319 5.098261 5.354073 44 H 2.736724 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171982 46 H 6.057201 4.220067 2.781304 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173404 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613043 5.701733 0.000000 20 C 3.596856 2.536035 1.469686 4.232172 0.000000 21 C 4.722974 3.030868 2.503319 3.718858 1.402549 22 C 5.979248 4.408027 3.774830 2.452904 2.424598 23 C 6.328364 5.208415 4.271927 1.429825 2.802350 24 C 5.543669 4.943060 3.763991 2.454114 2.424422 25 C 4.159893 3.762591 2.486173 3.720731 1.401893 26 C 3.865470 6.248571 5.763376 10.314049 6.775110 27 C 4.875676 7.243436 6.564565 10.553804 7.385978 28 C 6.130566 8.535673 7.917334 11.890652 8.766155 29 C 6.579041 8.991062 8.560672 12.937355 9.560425 30 C 5.872800 8.217207 7.969609 12.752476 9.104711 31 C 4.530561 6.854919 6.616143 11.508976 7.774887 32 H 6.732517 7.881513 6.995815 8.833107 7.081973 33 H 5.738246 7.638333 7.222416 11.280728 8.078412 34 H 2.456343 4.208240 3.193655 7.119448 3.801506 35 H 2.118839 4.260536 4.331868 9.807009 5.702869 36 H 3.493120 1.080434 2.214514 6.606816 2.938859 37 H 4.829098 2.744589 2.729525 4.584514 2.162162 38 H 6.868000 5.073082 4.649780 2.672766 3.408477 39 H 6.186005 5.882191 4.633842 2.675367 3.408082 40 H 3.779255 4.031222 2.684855 4.595676 2.150788 41 H 4.893434 7.143100 6.287794 9.791639 6.922746 42 H 7.643647 10.057950 9.637379 13.955930 10.631109 43 H 6.516697 8.774829 8.669031 13.644152 9.878809 44 H 3.395150 5.153385 5.022550 9.905008 6.144471 45 H 2.546485 3.916805 3.536386 8.150672 4.488620 46 H 2.767613 4.804072 4.193193 8.574704 5.087853 47 H 2.691681 4.484068 4.393338 9.424768 5.576537 48 H 3.436136 5.708142 5.405113 10.243421 6.527936 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045147 9.089747 9.051072 7.944742 6.731745 27 C 8.715159 9.626746 9.389007 8.169834 7.081998 28 C 10.098566 11.010810 10.749376 9.508520 8.444357 29 C 10.856286 11.868263 11.733480 10.547259 9.401745 30 C 10.335042 11.446593 11.474309 10.382442 9.148584 31 C 8.979842 10.114791 10.203102 9.163124 7.898163 32 H 7.841834 8.290685 8.035493 7.285959 6.779401 33 H 9.094865 10.055963 10.113101 9.207885 8.153698 34 H 5.126646 6.019113 5.867292 4.751543 3.563604 35 H 6.803739 8.074429 8.405832 7.547946 6.172317 36 H 2.933469 4.253043 5.274661 5.284454 4.287814 37 H 1.085300 2.133738 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873037 3.396339 2.144220 1.084207 41 H 8.269451 9.066417 8.697487 7.426840 6.440276 42 H 11.933880 12.934997 12.771595 11.564880 10.440958 43 H 11.062560 12.226351 12.337337 11.291429 10.024904 44 H 7.106673 8.266968 8.584606 7.808136 6.570835 45 H 5.425604 6.531698 6.839274 6.122432 4.929008 46 H 6.445985 7.431461 7.308726 6.148461 4.918968 47 H 6.776852 7.930185 8.081794 7.112802 5.802218 48 H 7.834092 8.936228 8.936452 7.821909 6.540024 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665718 6.508006 7.280130 7.282969 33 H 3.139220 3.621664 4.036808 4.063083 3.627603 34 H 3.197135 3.610217 4.995925 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100500 36 H 7.302261 8.319312 9.606209 10.030540 9.211754 37 H 8.342921 9.153869 10.523909 11.167596 10.521999 38 H 10.066890 10.649215 12.035393 12.863359 12.395653 39 H 8.171870 8.212913 9.498079 10.629480 10.606078 40 H 5.914373 6.148747 7.488437 8.494783 8.333425 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913799 4.970037 4.038900 45 H 3.461929 4.492440 5.717571 6.137522 5.430520 46 H 3.323263 3.655690 4.738544 5.443701 5.226116 47 H 4.009954 4.730026 5.643917 5.965028 5.411109 48 H 2.667388 3.193270 3.931819 4.240535 3.853222 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951169 4.913301 0.000000 35 H 2.828818 7.122946 4.811888 3.496324 0.000000 36 H 7.851839 8.679567 8.565736 5.249577 5.203898 37 H 9.143941 8.290020 9.273660 5.652666 6.815323 38 H 11.048072 9.038385 10.897468 7.041320 8.943664 39 H 9.463288 7.351510 9.479751 5.038482 8.087400 40 H 7.142049 6.430343 7.563239 2.781820 5.629940 41 H 3.369128 5.308141 4.159720 3.167094 4.521331 42 H 3.390762 8.069718 4.830287 6.932729 6.061384 43 H 2.135737 8.075734 4.155200 6.558952 4.571774 44 H 2.797205 5.152400 2.705772 3.635791 2.575765 45 H 4.102272 4.582245 3.800277 2.549816 3.015030 46 H 4.249159 7.395442 6.230512 2.672565 3.062344 47 H 4.431902 8.581352 6.845223 3.908540 2.517636 48 H 3.069271 7.893226 5.738730 3.764930 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316954 0.000000 38 H 4.715526 2.459454 0.000000 39 H 6.298295 4.957897 4.302202 0.000000 40 H 4.757962 4.298370 4.957753 2.475318 0.000000 41 H 8.220112 8.819113 10.110505 7.368268 5.462718 42 H 11.093421 12.250894 13.935332 11.605972 9.513776 43 H 9.719752 11.166043 13.144060 11.567517 9.251515 44 H 6.045275 7.113629 9.073890 8.324983 6.127875 45 H 4.822922 5.519253 7.348729 6.698081 4.618089 46 H 5.815401 6.883749 8.458294 6.373385 4.036129 47 H 5.374387 6.967055 8.861951 7.529261 5.141415 48 H 6.704200 8.114513 9.926689 8.087085 5.700483 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518985 0.000000 45 H 4.568349 7.196538 6.079198 1.773519 0.000000 46 H 3.496660 6.399369 6.061004 4.768274 4.400706 47 H 4.899457 6.879765 5.990690 4.923654 4.818292 48 H 3.557226 5.138033 4.550285 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303385 0.0722007 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824214017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000026 -0.000025 0.000032 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 -0.000000958 -0.000000826 2 9 0.000000035 -0.000000212 -0.000000226 3 9 0.000000958 0.000001282 0.000000523 4 8 0.000000259 0.000000358 0.000000107 5 7 -0.000000602 0.000000402 0.000000537 6 7 -0.000000578 0.000000298 0.000000554 7 7 -0.000000860 0.000000758 0.000001119 8 7 0.000000043 -0.000000326 -0.000000256 9 7 -0.000000376 -0.000000057 0.000000064 10 6 -0.000000865 0.000000599 0.000001153 11 6 -0.000000545 0.000000319 0.000000738 12 6 -0.000000481 -0.000000175 0.000000220 13 6 0.000000221 0.000000279 -0.000000038 14 6 0.000000203 -0.000000378 -0.000000274 15 6 0.000000819 -0.000000130 -0.000000502 16 6 -0.000000054 -0.000000476 -0.000000563 17 6 -0.000000367 -0.000000908 -0.000000670 18 6 -0.000000074 -0.000000655 -0.000000625 19 6 -0.000000370 -0.000000109 -0.000000093 20 6 -0.000000106 -0.000000541 -0.000000152 21 6 -0.000000429 -0.000000758 -0.000000385 22 6 -0.000000239 -0.000000715 -0.000000371 23 6 -0.000000332 -0.000000252 -0.000000076 24 6 -0.000000019 -0.000000070 0.000000099 25 6 0.000000162 -0.000000209 -0.000000125 26 6 0.000000286 0.000000313 0.000000128 27 6 0.000000591 0.000000699 0.000000238 28 6 0.000000700 0.000000864 0.000000492 29 6 0.000000630 0.000000794 0.000000232 30 6 0.000000439 0.000000370 0.000000056 31 6 0.000000191 0.000000187 0.000000099 32 1 -0.000000956 0.000000823 0.000001218 33 1 -0.000000594 0.000000397 0.000000661 34 1 0.000000127 0.000000164 0.000000096 35 1 0.000000150 -0.000000434 -0.000000473 36 1 -0.000000330 -0.000001255 -0.000000837 37 1 -0.000000630 -0.000000979 -0.000000528 38 1 -0.000000691 -0.000000816 -0.000000348 39 1 0.000000165 0.000000234 0.000000098 40 1 0.000000250 0.000000032 -0.000000133 41 1 0.000000592 0.000000842 0.000000366 42 1 0.000000784 0.000000927 0.000000348 43 1 0.000000341 0.000000246 -0.000000004 44 1 -0.000000495 -0.000000217 0.000000066 45 1 -0.000000531 -0.000000234 0.000000128 46 1 0.000000836 0.000000060 -0.000000479 47 1 0.000000857 -0.000000388 -0.000000838 48 1 0.000000910 0.000000005 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000060 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 51 DE= 5.91D-12 DEPred=-3.52D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00275 0.00305 0.00339 0.00765 Eigenvalues --- 0.00957 0.01112 0.01289 0.01446 0.01620 Eigenvalues --- 0.01794 0.01875 0.02000 0.02050 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02186 0.02203 0.02205 0.02215 0.02229 Eigenvalues --- 0.02233 0.02255 0.02263 0.02293 0.02304 Eigenvalues --- 0.02356 0.02481 0.02522 0.03124 0.04152 Eigenvalues --- 0.04330 0.04614 0.04863 0.05100 0.05384 Eigenvalues --- 0.05521 0.05616 0.05968 0.06494 0.06571 Eigenvalues --- 0.07055 0.08235 0.08448 0.09487 0.12703 Eigenvalues --- 0.14888 0.15380 0.15736 0.15906 0.15994 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16012 0.16024 0.16186 0.16848 0.17847 Eigenvalues --- 0.19016 0.19110 0.20618 0.21802 0.22047 Eigenvalues --- 0.22399 0.22954 0.23215 0.23458 0.23671 Eigenvalues --- 0.24064 0.24513 0.24766 0.24922 0.24995 Eigenvalues --- 0.24999 0.25135 0.25715 0.25791 0.26418 Eigenvalues --- 0.27073 0.28878 0.29341 0.29774 0.30134 Eigenvalues --- 0.32105 0.33467 0.34123 0.34433 0.34493 Eigenvalues --- 0.34576 0.34692 0.34758 0.34803 0.35353 Eigenvalues --- 0.35412 0.35433 0.35459 0.35477 0.35562 Eigenvalues --- 0.35664 0.35898 0.35957 0.36198 0.36506 Eigenvalues --- 0.38046 0.39702 0.41102 0.41942 0.42339 Eigenvalues --- 0.42957 0.43185 0.45401 0.45580 0.46114 Eigenvalues --- 0.46602 0.46803 0.46856 0.47184 0.47666 Eigenvalues --- 0.47722 0.48104 0.49340 0.51310 0.52113 Eigenvalues --- 0.52689 0.53429 0.54093 0.56004 0.59056 Eigenvalues --- 0.63561 0.66067 1.26795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.61137006D-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= 2.42223174D-03 Quartic linear search produced a step of -0.51657. Iteration 1 RMS(Cart)= 0.00003417 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 0.00000 -0.00000 2.04393 R17 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 -0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 -0.00000 0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 -0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64997 R38 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 -0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 -0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 0.00000 1.78424 A8 1.96209 0.00000 -0.00000 0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 0.00000 1.96925 A16 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 -0.00000 0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 -0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 -0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 0.00000 -0.00000 1.92841 A35 1.93046 0.00000 -0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 -0.00000 0.00000 2.13888 A41 2.16265 -0.00000 -0.00000 0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 -0.00000 -0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 -0.00000 0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 -0.00000 0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 -0.00000 0.00000 2.07637 A54 2.09165 0.00000 -0.00000 0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 0.00000 2.09052 A57 2.09464 -0.00000 -0.00000 0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 -0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 -0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 0.00000 -0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 -0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 0.00000 -0.00000 0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 -0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 -0.00000 0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 0.00000 2.07178 A73 2.07600 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 -0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 -0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 -0.00000 0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 -0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D2 3.11732 0.00000 0.00001 0.00000 0.00001 3.11733 D3 0.00707 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 -0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00001 -0.00000 0.00001 1.23065 D6 -0.87695 0.00000 0.00001 -0.00000 0.00001 -0.87695 D7 -2.97334 -0.00000 0.00001 -0.00000 0.00001 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11116 D10 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D11 -3.13808 -0.00000 -0.00000 -0.00000 -0.00000 -3.13808 D12 -3.10876 -0.00000 -0.00000 -0.00000 -0.00000 -3.10876 D13 0.04087 -0.00000 -0.00000 0.00000 -0.00000 0.04087 D14 -1.58455 -0.00000 -0.00000 0.00000 -0.00000 -1.58455 D15 2.55183 -0.00000 -0.00000 0.00000 -0.00000 2.55182 D16 0.51112 0.00000 -0.00000 0.00000 -0.00000 0.51111 D17 1.51615 -0.00000 -0.00000 -0.00000 -0.00000 1.51615 D18 -0.63066 -0.00000 -0.00000 -0.00000 -0.00000 -0.63066 D19 -2.67137 0.00000 -0.00000 -0.00000 -0.00000 -2.67137 D20 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D21 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D22 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 D23 -3.13589 -0.00000 -0.00000 -0.00000 -0.00000 -3.13589 D24 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D25 3.13702 -0.00000 0.00000 -0.00000 0.00000 3.13702 D26 -0.00730 -0.00000 -0.00000 0.00000 -0.00000 -0.00730 D27 -3.12414 -0.00000 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0.00432 0.00000 -0.00000 0.00000 -0.00000 0.00432 D101 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D102 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 -0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 -0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 -0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D121 3.13892 0.00000 -0.00000 0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.541300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687832 2 9 0 -2.023073 10.801314 2.789515 3 9 0 2.366675 9.389047 -0.064358 4 8 0 1.086726 8.436990 4.451642 5 7 0 1.114475 11.198073 5.101789 6 7 0 2.091497 10.926228 5.993000 7 7 0 2.730215 12.591033 4.598075 8 7 0 -0.482873 7.381293 6.490173 9 7 0 3.758083 4.204129 11.986496 10 6 0 3.034045 11.786222 5.648969 11 6 0 1.514405 12.187875 4.279503 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347736 8.334939 4.370522 15 6 0 -1.352043 7.106943 3.450613 16 6 0 -1.466694 7.890383 5.802419 17 6 0 -2.180350 7.281625 8.048477 18 6 0 -0.859630 7.036327 7.770413 19 6 0 2.978134 4.688871 11.273376 20 6 0 0.127338 6.443668 8.683990 21 6 0 -0.105088 6.381586 10.065753 22 6 0 0.823497 5.805737 10.917168 23 6 0 2.016633 5.283168 10.397748 24 6 0 2.264240 5.348900 9.020070 25 6 0 1.326476 5.924122 8.176602 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174310 9.306643 1.956443 28 6 0 1.280403 9.737405 0.642398 29 6 0 0.304993 10.513589 0.034950 30 6 0 -0.814915 10.866135 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973746 11.838077 6.182007 33 1 0 0.894734 12.578357 3.484233 34 1 0 0.938635 8.021951 5.322106 35 1 0 -2.212219 8.961761 4.133342 36 1 0 -2.730402 7.073618 8.954851 37 1 0 -1.012242 6.804132 10.485758 38 1 0 0.637293 5.764831 11.985027 39 1 0 3.188327 4.946632 8.618765 40 1 0 1.513945 5.969541 7.109692 41 1 0 1.956503 8.704825 2.401814 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470838 0.359341 44 1 0 -0.937206 11.094422 4.812066 45 1 0 -0.271815 10.114799 6.132280 46 1 0 -0.462541 6.499244 3.630763 47 1 0 -2.238541 6.494190 3.634459 48 1 0 -1.357621 7.412364 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432461 3.917683 5.615127 2.836731 0.000000 6 N 5.892391 5.216091 6.255417 3.095425 1.350085 7 N 7.619863 5.391449 5.667730 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364280 9 N 9.351799 12.709409 13.192516 9.045843 10.163813 10 C 7.179459 5.892449 6.231688 4.054997 2.080883 11 C 6.601103 4.081221 5.237264 3.779111 1.347518 12 C 4.085588 3.020717 5.826395 2.423343 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718242 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253720 17 C 1.715735 6.330058 9.535972 4.994584 5.905710 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590943 12.288603 8.010111 9.161410 20 C 3.984201 7.639253 9.498605 4.775618 6.034151 21 C 4.702319 8.726758 10.852354 6.096175 7.023305 22 C 6.076496 9.955777 11.653987 6.985399 7.936031 23 C 6.767349 10.230072 11.244396 6.794667 7.990443 24 C 6.296806 9.323610 9.942843 5.638561 7.133562 25 C 4.981338 8.001699 9.000064 4.499701 6.108517 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917097 2.344368 3.608288 4.794485 4.743187 31 C 5.596700 1.356071 4.067210 3.683607 3.709829 32 H 7.954264 6.967476 6.899095 4.785023 3.122805 33 H 6.805596 3.486275 4.993077 4.257190 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829371 37 H 4.426879 8.731059 11.375580 6.594122 7.267514 38 H 6.775035 10.816707 12.700921 8.005892 8.782186 39 H 7.122249 9.768119 9.788095 5.827885 7.466626 40 H 4.922786 7.383797 7.992945 3.651856 5.615051 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354622 2.554323 4.508660 5.764023 5.476172 44 H 4.164291 2.314246 6.132165 3.359784 2.074627 45 H 3.481093 3.835660 6.773971 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170097 47 H 3.470084 4.394505 6.577953 3.936961 5.960058 48 H 4.611224 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409209 6.406665 0.000000 9 N 9.158936 11.224323 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908412 0.000000 11 C 2.204736 1.319930 5.655034 11.321308 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467303 13 C 3.305711 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363446 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979698 8.013035 2.306442 7.761697 7.296503 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220287 10.347236 6.488971 1.162684 9.055909 20 C 5.585042 7.826862 2.462587 5.394848 6.797293 21 C 6.485836 8.745952 3.731877 4.832666 7.653250 22 C 7.216278 9.466084 4.877219 3.510043 8.270831 23 C 7.159018 9.356832 5.091051 2.592507 8.116388 24 C 6.348195 8.498215 4.251780 3.513082 7.307260 25 C 5.511301 7.695716 2.870738 4.835946 6.608248 26 C 4.061642 4.396077 4.436533 11.371206 4.692274 27 C 4.445006 4.492914 5.196915 11.546146 4.820962 28 C 5.540768 5.088470 6.546516 12.862526 5.686709 29 C 6.233797 5.569522 7.218165 13.948927 6.370598 30 C 5.967479 5.487224 6.696535 13.814741 6.273238 31 C 4.950141 4.922774 5.370145 12.591621 5.485173 32 H 2.100013 2.149920 6.310257 9.592485 1.081600 33 H 3.233526 2.147043 6.159785 12.272528 3.144870 34 H 3.195937 4.960896 1.948205 8.181634 4.320570 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845866 8.901781 3.349730 7.715262 8.146554 37 H 6.841764 9.064161 4.071615 5.636331 8.036677 38 H 8.041089 10.273481 5.836192 3.489287 9.063510 39 H 6.622178 8.649433 4.892462 3.495360 7.458116 40 H 5.113640 7.185519 2.522722 5.651199 6.186938 41 H 4.224863 4.530431 4.941352 10.740953 4.604358 42 H 7.184550 6.300255 8.291609 14.951847 7.201572 43 H 6.762873 6.169273 7.455340 14.724573 7.046105 44 H 3.255140 3.966814 4.099973 10.999741 4.117017 45 H 2.502611 4.183026 2.764902 9.243805 3.735768 46 H 5.630405 6.945450 2.992432 9.638438 6.652173 47 H 6.629850 7.923925 3.467626 10.533774 7.737184 48 H 6.094500 6.953718 4.181370 11.328567 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206086 4.787700 4.820755 3.915364 4.675144 18 C 6.660401 4.388101 4.276859 3.672043 4.348348 19 C 10.358177 8.983869 8.944990 8.925042 9.262459 20 C 7.370168 5.371395 5.292236 4.935459 5.478754 21 C 8.355623 6.411069 6.535333 6.147797 6.770607 22 C 9.234047 7.494128 7.604141 7.346406 7.885148 23 C 9.239055 7.691970 7.643400 7.547168 7.933273 24 C 8.355047 6.849503 6.613083 6.601598 6.869285 25 C 7.379519 5.649077 5.356433 5.239246 5.559542 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332835 2.645472 1.924003 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126063 5.746093 5.880045 4.951643 5.674295 37 H 8.595710 6.557789 6.822907 6.312847 7.049853 38 H 10.069752 8.353927 8.565225 8.278072 8.865379 39 H 8.606207 7.310130 6.956996 7.078422 7.210527 40 H 6.832104 5.163033 4.640588 4.613824 4.785021 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553791 6.132876 5.436723 6.177139 6.065356 43 H 5.064018 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314054 6.775110 27 C 4.875677 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766154 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732516 7.881489 6.995811 8.833144 7.081979 33 H 5.738242 7.638314 7.222411 11.280750 8.078415 34 H 2.456342 4.208235 3.193652 7.119452 3.801505 35 H 2.118838 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744596 2.729524 4.584515 2.162162 38 H 6.867996 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031215 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637377 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644158 9.878810 44 H 3.395146 5.153366 5.022545 9.905024 6.144474 45 H 2.546481 3.916783 3.536381 8.150689 4.488624 46 H 2.767613 4.804081 4.193190 8.574686 5.087844 47 H 2.691683 4.484083 4.393339 9.424752 5.576532 48 H 3.436137 5.708150 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944762 6.731765 27 C 8.715143 9.626733 9.389009 8.169853 7.082018 28 C 10.098550 11.010797 10.749377 9.508538 8.444375 29 C 10.856271 11.868251 11.733482 10.547277 9.401762 30 C 10.335028 11.446582 11.474313 10.382461 9.148602 31 C 8.979827 10.114780 10.203106 9.163143 7.898182 32 H 7.841790 8.290654 8.035521 7.286044 6.779478 33 H 9.094835 10.055942 10.113117 9.207936 8.153746 34 H 5.126630 6.019100 5.867295 4.751565 3.563629 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253046 5.274656 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697489 7.426860 6.440296 42 H 11.933865 12.934984 12.771597 11.564897 10.440975 43 H 11.062547 12.226341 12.337341 11.291447 10.024921 44 H 7.106649 8.266953 8.584618 7.808173 6.570872 45 H 5.425576 6.531682 6.839288 6.122475 4.929052 46 H 6.445984 7.431456 7.308710 6.148435 4.918943 47 H 6.776861 7.930189 8.081780 7.112773 5.802189 48 H 7.834091 8.936223 8.936440 7.821891 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508010 7.280133 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030536 9.211749 37 H 8.342890 9.153839 10.523879 11.167567 10.521970 38 H 10.066869 10.649193 12.035371 12.863338 12.395633 39 H 8.171904 8.212947 9.498111 10.629511 10.606109 40 H 5.914411 6.148786 7.488473 8.494816 8.333458 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655697 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951177 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851832 8.679536 8.565712 5.249571 5.203898 37 H 9.143911 8.289930 9.273595 5.652636 6.815313 38 H 11.048052 9.038323 10.897427 7.041300 8.943659 39 H 9.463320 7.351645 9.479832 5.038518 8.087409 40 H 7.142083 6.430470 7.563321 2.781875 5.629950 41 H 3.369128 5.308145 4.159716 3.167093 4.521332 42 H 3.390762 8.069721 4.830284 6.932729 6.061383 43 H 2.135737 8.075736 4.155200 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635793 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015032 46 H 4.249163 7.395447 6.230513 2.672559 3.062344 47 H 4.431903 8.581355 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819082 10.110482 7.368303 5.462760 42 H 11.093418 12.250865 13.935311 11.606002 9.513807 43 H 9.719746 11.166015 13.144041 11.567547 9.251545 44 H 6.045253 7.113577 9.073860 8.325040 6.127938 45 H 4.822897 5.519194 7.348696 6.698144 4.618163 46 H 5.815412 6.883755 8.458293 6.373351 4.036090 47 H 5.374406 6.967078 8.861962 7.529220 5.141367 48 H 6.704210 8.114516 9.926687 8.087062 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557228 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822768213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000015 0.000013 -0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2308 2108. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2253 201. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001053 -0.000000762 2 9 0.000000024 -0.000000202 -0.000000182 3 9 0.000000936 0.000001269 0.000000550 4 8 0.000000244 0.000000345 0.000000091 5 7 -0.000000570 0.000000194 0.000000463 6 7 -0.000000708 0.000000361 0.000000815 7 7 -0.000000835 0.000000617 0.000001079 8 7 0.000000211 -0.000000233 -0.000000755 9 7 -0.000000367 -0.000000043 0.000000063 10 6 -0.000000812 0.000000689 0.000000931 11 6 -0.000000597 0.000000578 0.000000812 12 6 -0.000000415 -0.000000065 0.000000162 13 6 0.000000055 0.000000049 0.000000023 14 6 0.000000239 -0.000000280 -0.000000259 15 6 0.000000742 -0.000000098 -0.000000537 16 6 -0.000000182 -0.000000367 -0.000000564 17 6 -0.000000589 -0.000000889 -0.000000766 18 6 -0.000000298 -0.000000640 -0.000000171 19 6 -0.000000594 0.000000014 -0.000000273 20 6 -0.000000094 -0.000000539 -0.000000278 21 6 -0.000000428 -0.000000811 -0.000000066 22 6 -0.000000133 -0.000000829 -0.000000408 23 6 -0.000000175 -0.000000330 -0.000000019 24 6 0.000000039 -0.000000072 0.000000398 25 6 0.000000348 -0.000000276 -0.000000190 26 6 0.000000293 0.000000333 0.000000104 27 6 0.000000562 0.000000690 0.000000258 28 6 0.000000713 0.000000915 0.000000356 29 6 0.000000644 0.000000757 0.000000287 30 6 0.000000427 0.000000375 0.000000084 31 6 0.000000206 0.000000189 -0.000000001 32 1 -0.000000970 0.000000770 0.000001225 33 1 -0.000000577 0.000000404 0.000000694 34 1 0.000000162 0.000000137 0.000000100 35 1 0.000000220 -0.000000471 -0.000000469 36 1 -0.000000350 -0.000001265 -0.000000822 37 1 -0.000000682 -0.000001008 -0.000000552 38 1 -0.000000728 -0.000000820 -0.000000424 39 1 0.000000126 0.000000303 0.000000070 40 1 0.000000255 0.000000089 -0.000000231 41 1 0.000000603 0.000000814 0.000000376 42 1 0.000000790 0.000000925 0.000000350 43 1 0.000000358 0.000000240 0.000000013 44 1 -0.000000479 -0.000000221 0.000000103 45 1 -0.000000518 -0.000000238 0.000000123 46 1 0.000000893 0.000000043 -0.000000455 47 1 0.000000903 -0.000000359 -0.000000836 48 1 0.000000917 0.000000011 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000071 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 52 DE= 1.64D-11 DEPred=-3.54D-11 R=-4.62D-01 Trust test=-4.62D-01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00212 0.00249 0.00306 0.00330 0.00773 Eigenvalues --- 0.00957 0.01119 0.01321 0.01461 0.01622 Eigenvalues --- 0.01794 0.01875 0.01997 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02187 0.02203 0.02206 0.02216 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02299 Eigenvalues --- 0.02356 0.02483 0.02528 0.03124 0.04153 Eigenvalues --- 0.04362 0.04611 0.04856 0.05100 0.05396 Eigenvalues --- 0.05516 0.05616 0.05968 0.06495 0.06575 Eigenvalues --- 0.07045 0.08257 0.08473 0.09531 0.12715 Eigenvalues --- 0.14744 0.15547 0.15756 0.15919 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16012 0.16026 0.16186 0.16776 0.17896 Eigenvalues --- 0.19008 0.19265 0.20631 0.21950 0.22051 Eigenvalues --- 0.22393 0.22953 0.23219 0.23485 0.23655 Eigenvalues --- 0.24076 0.24537 0.24763 0.24938 0.24995 Eigenvalues --- 0.25003 0.25166 0.25746 0.25811 0.26574 Eigenvalues --- 0.27091 0.28878 0.29337 0.29805 0.30156 Eigenvalues --- 0.32212 0.33467 0.34114 0.34436 0.34489 Eigenvalues --- 0.34577 0.34692 0.34770 0.34818 0.35356 Eigenvalues --- 0.35415 0.35441 0.35464 0.35481 0.35568 Eigenvalues --- 0.35667 0.35909 0.35959 0.36198 0.36528 Eigenvalues --- 0.38160 0.39771 0.41124 0.42043 0.42353 Eigenvalues --- 0.42976 0.43375 0.45401 0.45738 0.46134 Eigenvalues --- 0.46577 0.46802 0.46854 0.47235 0.47637 Eigenvalues --- 0.47742 0.48110 0.49368 0.51310 0.52149 Eigenvalues --- 0.52832 0.53425 0.54090 0.56072 0.59122 Eigenvalues --- 0.63614 0.66123 1.26794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.66677961D-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= 2.12030562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 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D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.387071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961569 7.975943 6.687827 2 9 0 -2.023067 10.801326 2.789522 3 9 0 2.366665 9.389034 -0.064363 4 8 0 1.086721 8.436982 4.451639 5 7 0 1.114487 11.198066 5.101787 6 7 0 2.091512 10.926214 5.992993 7 7 0 2.730230 12.591018 4.598066 8 7 0 -0.482876 7.381300 6.490176 9 7 0 3.758091 4.204156 11.986500 10 6 0 3.034063 11.786204 5.648956 11 6 0 1.514417 12.187868 4.279501 12 6 0 -0.113705 10.439110 5.102066 13 6 0 -0.055713 9.197585 4.168442 14 6 0 -1.347740 8.334945 4.370525 15 6 0 -1.352056 7.106950 3.450613 16 6 0 -1.466698 7.890385 5.802420 17 6 0 -2.180359 7.281609 8.048473 18 6 0 -0.859636 7.036324 7.770413 19 6 0 2.978140 4.688892 11.273380 20 6 0 0.127334 6.443668 8.683992 21 6 0 -0.105109 6.381552 10.065750 22 6 0 0.823479 5.805709 10.917165 23 6 0 2.016636 5.283181 10.397752 24 6 0 2.264260 5.348948 9.020078 25 6 0 1.326493 5.924163 8.176609 26 6 0 0.056266 9.652057 2.717141 27 6 0 1.174304 9.306636 1.956441 28 6 0 1.280397 9.737398 0.642396 29 6 0 0.304990 10.513589 0.034951 30 6 0 -0.814914 10.866142 0.781482 31 6 0 -0.918331 10.434437 2.093907 32 1 0 3.973767 11.838053 6.181990 33 1 0 0.894743 12.578355 3.484235 34 1 0 0.938631 8.021946 5.322105 35 1 0 -2.212221 8.961771 4.133347 36 1 0 -2.730414 7.073595 8.954843 37 1 0 -1.012279 6.804065 10.485752 38 1 0 0.637262 5.764776 11.985021 39 1 0 3.188362 4.946712 8.618778 40 1 0 1.513975 5.969608 7.109702 41 1 0 1.956494 8.704813 2.401810 42 1 0 0.423438 10.832038 -0.994593 43 1 0 -1.610084 11.470850 0.359347 44 1 0 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6.330065 9.535973 4.994588 5.905726 18 C 2.544209 6.351228 8.793633 4.094437 5.323423 19 C 8.192200 11.590936 12.288599 8.010106 9.161393 20 C 3.984202 7.639253 9.498605 4.775618 6.034149 21 C 4.702320 8.726767 10.852364 6.096187 7.023329 22 C 6.076496 9.955783 11.653995 6.985408 7.936046 23 C 6.767350 10.230068 11.244394 6.794663 7.990430 24 C 6.296808 9.323596 9.942830 5.638545 7.133524 25 C 4.981340 8.001687 9.000051 4.499684 6.108481 26 C 5.261468 2.376907 3.625450 2.355150 3.032575 27 C 6.423567 3.626473 2.347800 2.643857 3.670734 28 C 7.592380 4.081050 1.341955 4.029755 4.695449 29 C 7.833953 3.618052 2.350530 4.942725 5.176545 30 C 6.917102 2.344368 3.608288 4.794485 4.743184 31 C 5.596706 1.356071 4.067210 3.683607 3.709827 32 H 7.954285 6.967472 6.899087 4.785021 3.122804 33 H 6.805611 3.486269 4.993083 4.257193 2.137746 34 H 4.132659 4.786501 5.737792 0.975652 3.188605 35 H 2.838794 2.285959 6.226517 3.355552 4.123818 36 H 2.450924 7.239304 10.615440 6.058729 6.829390 37 H 4.426879 8.731079 11.375599 6.594144 7.267562 38 H 6.775035 10.816718 12.700935 8.005906 8.782215 39 H 7.122251 9.768098 9.788072 5.827858 7.466566 40 H 4.922789 7.383775 7.992920 3.651819 5.614988 41 H 6.564187 4.514709 2.591989 2.242775 3.770300 42 H 8.867646 4.506202 2.593014 5.986459 6.146330 43 H 7.354628 2.554323 4.508660 5.764023 5.476169 44 H 4.164308 2.314246 6.132168 3.359784 2.074627 45 H 3.481114 3.835661 6.773971 2.735912 2.038921 46 H 4.215610 4.653039 5.478074 2.613221 5.170096 47 H 3.470067 4.394507 6.577949 3.936960 5.960058 48 H 4.611215 3.475401 4.884444 3.350821 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406661 0.000000 9 N 9.158913 11.224300 7.634765 0.000000 10 C 1.321493 1.358091 5.699096 9.908387 0.000000 11 C 2.204736 1.319930 5.655029 11.321288 2.084722 12 C 2.427756 3.601762 3.378364 10.062847 3.467303 13 C 3.305710 4.411513 2.978558 10.030029 4.294134 14 C 4.601689 5.898795 2.479990 10.056641 5.722393 15 C 5.736605 6.932295 3.173277 10.363455 6.779835 16 C 4.681179 6.415655 1.303872 8.895480 5.954645 17 C 5.979718 8.013053 2.306442 7.761699 7.296523 18 C 5.196128 7.335227 1.378392 6.864399 6.497910 19 C 8.220267 10.347216 6.488971 1.162684 9.055888 20 C 5.585041 7.826862 2.462588 5.394847 6.797293 21 C 6.485865 8.745981 3.731881 4.832665 7.653282 22 C 7.216298 9.466105 4.877221 3.510042 8.270854 23 C 7.159003 9.356818 5.091052 2.592506 8.116373 24 C 6.348149 8.498171 4.251778 3.513081 7.307211 25 C 5.511257 7.695675 2.870735 4.835945 6.608203 26 C 4.061639 4.396073 4.436531 11.371199 4.692270 27 C 4.445003 4.492912 5.196914 11.546140 4.820957 28 C 5.540765 5.088466 6.546515 12.862521 5.686703 29 C 6.233793 5.569517 7.218164 13.948920 6.370592 30 C 5.967476 5.487218 6.696533 13.814734 6.273232 31 C 4.950138 4.922769 5.370144 12.591613 5.485168 32 H 2.100013 2.149920 6.310254 9.592458 1.081600 33 H 3.233526 2.147043 6.159780 12.272509 3.144870 34 H 3.195935 4.960895 1.948204 8.181628 4.320567 35 H 5.083250 6.149408 3.323126 10.952239 6.148006 36 H 6.845890 8.901804 3.349731 7.715265 8.146580 37 H 6.841821 9.064218 4.071621 5.636329 8.036739 38 H 8.041125 10.273519 5.836196 3.489285 9.063551 39 H 6.622105 8.649360 4.892459 3.495359 7.458036 40 H 5.113564 7.185448 2.522716 5.651198 6.186860 41 H 4.224861 4.530430 4.941351 10.740948 4.604355 42 H 7.184546 6.300249 8.291608 14.951841 7.201566 43 H 6.762869 6.169266 7.455339 14.724566 7.046099 44 H 3.255140 3.966814 4.099967 10.999724 4.117017 45 H 2.502612 4.183026 2.764895 9.243787 3.735768 46 H 5.630404 6.945448 2.992439 9.638449 6.652171 47 H 6.629850 7.923923 3.467632 10.533787 7.737183 48 H 6.094499 6.953715 4.181375 11.328575 6.997409 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447448 2.969358 2.523794 1.504031 2.481515 17 C 7.206101 4.787712 4.820760 3.915364 4.675138 18 C 6.660406 4.388103 4.276861 3.672044 4.348349 19 C 10.358160 8.983854 8.944984 8.925041 9.262467 20 C 7.370167 5.371392 5.292235 4.935460 5.478758 21 C 8.355647 6.411085 6.535344 6.147802 6.770607 22 C 9.234064 7.494138 7.604148 7.346410 7.885150 23 C 9.239042 7.691959 7.643395 7.547168 7.933281 24 C 8.355008 6.849474 6.613068 6.601596 6.869298 25 C 7.379483 5.649047 5.356416 5.239243 5.559555 26 C 3.316250 2.517184 1.524913 2.537656 2.999820 27 C 3.716689 3.582795 2.533334 3.623906 3.667923 28 C 4.391822 4.724889 3.809145 4.772098 4.662096 29 C 4.720394 5.084929 4.352898 5.125935 5.100758 30 C 4.405551 4.397897 3.851229 4.424036 4.641584 31 C 3.710742 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221414 6.623566 7.629426 33 H 1.081168 2.865433 3.577864 4.880652 5.914855 34 H 4.332834 2.645470 1.924003 2.496191 3.096280 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126082 5.746108 5.880051 4.951643 5.674288 37 H 8.595759 6.557824 6.822929 6.312855 7.049849 38 H 10.069784 8.353946 8.565238 8.278077 8.865379 39 H 8.606146 7.310085 6.956970 7.078418 7.210544 40 H 6.832041 5.162983 4.640557 4.613819 4.785040 41 H 3.981561 3.819017 2.722644 3.864014 3.820950 42 H 5.553790 6.132876 5.436723 6.177138 6.065354 43 H 5.064013 5.079077 4.700319 5.098261 5.354075 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171983 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229561 1.371784 0.000000 19 C 7.741935 6.613042 5.701732 0.000000 20 C 3.596857 2.536036 1.469686 4.232171 0.000000 21 C 4.722974 3.030870 2.503320 3.718856 1.402549 22 C 5.979248 4.408029 3.774830 2.452903 2.424598 23 C 6.328365 5.208415 4.271927 1.429824 2.802350 24 C 5.543670 4.943060 3.763991 2.454112 2.424421 25 C 4.159894 3.762591 2.486173 3.720729 1.401893 26 C 3.865470 6.248569 5.763376 10.314048 6.775110 27 C 4.875676 7.243435 6.564564 10.553802 7.385977 28 C 6.130566 8.535672 7.917333 11.890650 8.766155 29 C 6.579041 8.991061 8.560672 12.937354 9.560424 30 C 5.872800 8.217206 7.969609 12.752475 9.104711 31 C 4.530560 6.854917 6.616142 11.508975 7.774887 32 H 6.732520 7.881511 6.995819 8.833122 7.081980 33 H 5.738244 7.638326 7.222415 11.280734 8.078413 34 H 2.456343 4.208239 3.193654 7.119447 3.801505 35 H 2.118838 4.260536 4.331868 9.807008 5.702870 36 H 3.493121 1.080434 2.214514 6.606815 2.938859 37 H 4.829097 2.744593 2.729525 4.584513 2.162162 38 H 6.867999 5.073084 4.649780 2.672765 3.408477 39 H 6.186006 5.882190 4.633842 2.675365 3.408082 40 H 3.779257 4.031220 2.684856 4.595675 2.150788 41 H 4.893434 7.143099 6.287794 9.791636 6.922746 42 H 7.643647 10.057950 9.637379 13.955928 10.631109 43 H 6.516696 8.774828 8.669030 13.644151 9.878810 44 H 3.395147 5.153377 5.022546 9.905008 6.144470 45 H 2.546485 3.916799 3.536384 8.150672 4.488620 46 H 2.767613 4.804074 4.193192 8.574697 5.087850 47 H 2.691682 4.484073 4.393339 9.424763 5.576537 48 H 3.436136 5.708144 5.405113 10.243415 6.527935 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045142 9.089742 9.051072 7.944747 6.731751 27 C 8.715154 9.626741 9.389006 8.169839 7.082003 28 C 10.098561 11.010805 10.749374 9.508525 8.444362 29 C 10.856281 11.868258 11.733479 10.547264 9.401750 30 C 10.335038 11.446589 11.474309 10.382447 9.148589 31 C 8.979838 10.114787 10.203102 9.163129 7.898169 32 H 7.841825 8.290680 8.035506 7.285990 6.779430 33 H 9.094856 10.055956 10.113106 9.207902 8.153714 34 H 5.126641 6.019108 5.867292 4.751549 3.563611 35 H 6.803738 8.074428 8.405832 7.547948 6.172319 36 H 2.933473 4.253046 5.274660 5.284452 4.287812 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084743 2.157320 3.407480 3.873557 39 H 3.872912 3.407805 2.156595 1.084804 2.148832 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269445 9.066411 8.697486 7.426845 6.440281 42 H 11.933875 12.934992 12.771594 11.564885 10.440963 43 H 11.062556 12.226347 12.337337 11.291434 10.024909 44 H 7.106663 8.266960 8.584606 7.808145 6.570844 45 H 5.425593 6.531690 6.839275 6.122442 4.929020 46 H 6.445985 7.431459 7.308720 6.148452 4.918959 47 H 6.776856 7.930188 8.081791 7.112794 5.802210 48 H 7.834092 8.936226 8.936448 7.821903 6.540019 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429931 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665715 6.508002 7.280125 7.282964 33 H 3.139219 3.621665 4.036807 4.063081 3.627599 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100500 36 H 7.302259 8.319311 9.606208 10.030539 9.211753 37 H 8.342911 9.153860 10.523899 11.167587 10.521990 38 H 10.066882 10.649206 12.035385 12.863351 12.395646 39 H 8.171880 8.212922 9.498087 10.629489 10.606087 40 H 5.914384 6.148758 7.488448 8.494793 8.333435 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038902 45 H 3.461930 4.492439 5.717571 6.137523 5.430521 46 H 3.323265 3.655693 4.738547 5.443704 5.226119 47 H 4.009955 4.730027 5.643917 5.965029 5.411110 48 H 2.667388 3.193270 3.931819 4.240536 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528031 0.000000 33 H 3.133151 4.160086 0.000000 34 H 4.437306 4.951174 4.913303 0.000000 35 H 2.828818 7.122948 4.811886 3.496324 0.000000 36 H 7.851837 8.679564 8.565728 5.249576 5.203899 37 H 9.143931 8.289997 9.273639 5.652657 6.815321 38 H 11.048065 9.038370 10.897454 7.041313 8.943663 39 H 9.463297 7.351556 9.479778 5.038492 8.087403 40 H 7.142059 6.430387 7.563266 2.781837 5.629943 41 H 3.369128 5.308139 4.159722 3.167093 4.521331 42 H 3.390762 8.069712 4.830285 6.932729 6.061383 43 H 2.135737 8.075729 4.155196 6.558952 4.571774 44 H 2.797206 5.152399 2.705772 3.635791 2.575765 45 H 4.102273 4.582244 3.800277 2.549816 3.015033 46 H 4.249161 7.395444 6.230513 2.672562 3.062344 47 H 4.431902 8.581354 6.845222 3.908538 2.517635 48 H 3.069273 7.893226 5.738728 3.764927 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316962 0.000000 38 H 4.715530 2.459454 0.000000 39 H 6.298292 4.957897 4.302201 0.000000 40 H 4.757958 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819103 10.110496 7.368277 5.462730 42 H 11.093420 12.250885 13.935324 11.605980 9.513785 43 H 9.719750 11.166034 13.144053 11.567526 9.251524 44 H 6.045266 7.113610 9.073877 8.324998 6.127893 45 H 4.822916 5.519233 7.348715 6.698097 4.618110 46 H 5.815404 6.883751 8.458293 6.373373 4.036116 47 H 5.374394 6.967064 8.861956 7.529249 5.141400 48 H 6.704203 8.114515 9.926688 8.087077 5.700474 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496662 6.399372 6.061007 4.768274 4.400706 47 H 4.899457 6.879766 5.990691 4.923654 4.818293 48 H 3.557225 5.138034 4.550288 4.421017 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303385 0.0722007 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824433841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000009 -0.000009 0.000012 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 3619 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2629 2514. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000454 -0.000000851 -0.000000821 2 9 0.000000009 -0.000000205 -0.000000190 3 9 0.000000964 0.000001280 0.000000527 4 8 0.000000238 0.000000304 0.000000196 5 7 -0.000000639 0.000000350 0.000000544 6 7 -0.000000578 0.000000319 0.000000585 7 7 -0.000000875 0.000000757 0.000001095 8 7 0.000000012 -0.000000563 0.000000340 9 7 -0.000000175 -0.000000184 0.000000234 10 6 -0.000000823 0.000000591 0.000001182 11 6 -0.000000614 0.000000351 0.000000678 12 6 -0.000000457 -0.000000121 0.000000198 13 6 0.000000258 0.000000218 -0.000000028 14 6 0.000000297 -0.000000276 -0.000000470 15 6 0.000000813 -0.000000162 -0.000000567 16 6 0.000000156 -0.000000586 -0.000000334 17 6 0.000000226 -0.000001067 -0.000000717 18 6 0.000000121 -0.000000619 -0.000000773 19 6 -0.000000093 -0.000000286 0.000000198 20 6 -0.000000214 -0.000000461 -0.000000439 21 6 -0.000000515 -0.000000621 -0.000000841 22 6 -0.000000788 -0.000000470 -0.000000146 23 6 -0.000000255 -0.000000278 -0.000000154 24 6 -0.000000058 0.000000039 -0.000000557 25 6 -0.000000262 -0.000000029 -0.000000114 26 6 0.000000297 0.000000313 0.000000068 27 6 0.000000506 0.000000713 0.000000328 28 6 0.000000739 0.000000856 0.000000466 29 6 0.000000636 0.000000782 0.000000224 30 6 0.000000382 0.000000386 0.000000091 31 6 0.000000283 0.000000118 0.000000095 32 1 -0.000000949 0.000000808 0.000001229 33 1 -0.000000567 0.000000397 0.000000692 34 1 0.000000127 0.000000204 0.000000018 35 1 0.000000093 -0.000000402 -0.000000487 36 1 -0.000000380 -0.000001223 -0.000000869 37 1 -0.000000574 -0.000001038 -0.000000503 38 1 -0.000000679 -0.000000847 -0.000000194 39 1 0.000000278 0.000000182 0.000000107 40 1 0.000000268 0.000000005 0.000000071 41 1 0.000000574 0.000000856 0.000000348 42 1 0.000000790 0.000000937 0.000000323 43 1 0.000000331 0.000000256 -0.000000010 44 1 -0.000000504 -0.000000211 0.000000079 45 1 -0.000000535 -0.000000244 0.000000072 46 1 0.000000842 0.000000089 -0.000000454 47 1 0.000000841 -0.000000385 -0.000000817 48 1 0.000000908 0.000000017 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000671 RMS 0.000000100 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 DE= -5.37D-11 DEPred=-6.39D-12 R= 8.40D+00 Trust test= 8.40D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00283 0.00305 0.00342 0.00767 Eigenvalues --- 0.00958 0.01115 0.01293 0.01446 0.01620 Eigenvalues --- 0.01794 0.01875 0.02002 0.02051 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02186 0.02203 0.02205 0.02215 0.02229 Eigenvalues --- 0.02233 0.02255 0.02263 0.02293 0.02303 Eigenvalues --- 0.02356 0.02481 0.02523 0.03124 0.04153 Eigenvalues --- 0.04338 0.04613 0.04863 0.05101 0.05388 Eigenvalues --- 0.05519 0.05617 0.05969 0.06494 0.06573 Eigenvalues --- 0.07058 0.08236 0.08448 0.09496 0.12705 Eigenvalues --- 0.14846 0.15408 0.15738 0.15907 0.15994 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16012 0.16023 0.16181 0.16840 0.17857 Eigenvalues --- 0.19014 0.19106 0.20619 0.21810 0.22047 Eigenvalues --- 0.22399 0.22955 0.23218 0.23443 0.23662 Eigenvalues --- 0.24061 0.24509 0.24764 0.24913 0.24993 Eigenvalues --- 0.25000 0.25125 0.25717 0.25798 0.26451 Eigenvalues --- 0.27080 0.28879 0.29332 0.29820 0.30115 Eigenvalues --- 0.32166 0.33469 0.34119 0.34428 0.34493 Eigenvalues --- 0.34575 0.34693 0.34772 0.34812 0.35358 Eigenvalues --- 0.35415 0.35441 0.35465 0.35478 0.35567 Eigenvalues --- 0.35670 0.35919 0.35954 0.36196 0.36469 Eigenvalues --- 0.38032 0.39701 0.40986 0.41961 0.42359 Eigenvalues --- 0.42969 0.43339 0.45399 0.45702 0.46183 Eigenvalues --- 0.46598 0.46803 0.46843 0.47206 0.47684 Eigenvalues --- 0.47738 0.48098 0.49310 0.51302 0.52143 Eigenvalues --- 0.52710 0.53428 0.54097 0.56002 0.59057 Eigenvalues --- 0.63566 0.66064 1.26863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.16305487D-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= 2.42423602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005615 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 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0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.008578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975976 6.687836 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366687 9.389063 -0.064352 4 8 0 1.086732 8.437000 4.451646 5 7 0 1.114461 11.198084 5.101790 6 7 0 2.091481 10.926249 5.993006 7 7 0 2.730189 12.591058 4.598081 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758070 4.204095 11.986489 10 6 0 3.034023 11.786251 5.648977 11 6 0 1.514385 12.187888 4.279505 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370519 15 6 0 -1.352024 7.106933 3.450613 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180340 7.281643 8.048483 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978125 4.688844 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105061 6.381633 10.065757 22 6 0 0.823520 5.805776 10.917171 23 6 0 2.016628 5.283149 10.397744 24 6 0 2.264212 5.348832 9.020059 25 6 0 1.326452 5.924063 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174317 9.306651 1.956447 28 6 0 1.280412 9.737413 0.642402 29 6 0 0.304997 10.513590 0.034951 30 6 0 -0.814915 10.866129 0.781474 31 6 0 -0.918334 10.434425 2.093900 32 1 0 3.973721 11.838116 6.182020 33 1 0 0.894714 12.578364 3.484231 34 1 0 0.938640 8.021955 5.322108 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730389 7.073644 8.954860 37 1 0 -1.012191 6.804226 10.485766 38 1 0 0.637336 5.764909 11.985035 39 1 0 3.188276 4.946520 8.618749 40 1 0 1.513901 5.969445 7.109677 41 1 0 1.956513 8.704840 2.401821 42 1 0 0.423446 10.832040 -0.994594 43 1 0 -1.610091 11.470826 0.359335 44 1 0 -0.937219 11.094417 4.812064 45 1 0 -0.271824 10.114800 6.132279 46 1 0 -0.462519 6.499239 3.630770 47 1 0 -2.238519 6.494175 3.634456 48 1 0 -1.357597 7.412351 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432439 3.917682 5.615127 2.836731 0.000000 6 N 5.892370 5.216091 6.255418 3.095428 1.350085 7 N 7.619840 5.391448 5.667732 4.469742 2.191957 8 N 2.556676 5.269122 7.423805 2.780963 4.364289 9 N 9.351796 12.709416 13.192520 9.045849 10.163840 10 C 7.179437 5.892449 6.231691 4.055001 2.080883 11 C 6.601081 4.081221 5.237264 3.779112 1.347518 12 C 4.085566 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718255 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994581 5.905693 18 C 2.544208 6.351223 8.793632 4.094433 5.323415 19 C 8.192198 11.590949 12.288607 8.010116 9.161434 20 C 3.984200 7.639254 9.498605 4.775619 6.034157 21 C 4.702319 8.726744 10.852340 6.096158 7.023276 22 C 6.076495 9.955767 11.653976 6.985387 7.936012 23 C 6.767347 10.230077 11.244399 6.794671 7.990462 24 C 6.296803 9.323628 9.942861 5.638584 7.133618 25 C 4.981335 8.001717 9.000081 4.499726 6.108572 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670734 28 C 7.592376 4.081050 1.341955 4.029756 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176546 30 C 6.917090 2.344368 3.608288 4.794486 4.743186 31 C 5.596691 1.356071 4.067210 3.683607 3.709829 32 H 7.954242 6.967476 6.899100 4.785028 3.122805 33 H 6.805573 3.486273 4.993074 4.257189 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058720 6.829350 37 H 4.426880 8.731030 11.375552 6.594090 7.267450 38 H 6.775036 10.816689 12.700900 8.005871 8.782147 39 H 7.122246 9.768148 9.788127 5.827922 7.466711 40 H 4.922781 7.383828 7.992979 3.651907 5.615143 41 H 6.564184 4.514709 2.591990 2.242776 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354614 2.554323 4.508660 5.764024 5.476171 44 H 4.164266 2.314246 6.132166 3.359783 2.074628 45 H 3.481069 3.835661 6.773970 2.735912 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170097 47 H 3.470106 4.394506 6.577954 3.936961 5.960059 48 H 4.611237 3.475405 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406675 0.000000 9 N 9.158969 11.224360 7.634765 0.000000 10 C 1.321493 1.358091 5.699111 9.908451 0.000000 11 C 2.204736 1.319930 5.655042 11.321338 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173263 10.363431 6.779840 16 C 4.681174 6.415651 1.303872 8.895479 5.954641 17 C 5.979681 8.013017 2.306442 7.761695 7.296485 18 C 5.196120 7.335220 1.378391 6.864398 6.497901 19 C 8.220317 10.347268 6.488970 1.162684 9.055944 20 C 5.585051 7.826870 2.462587 5.394847 6.797303 21 C 6.485802 8.745918 3.731873 4.832666 7.653214 22 C 7.216257 9.466062 4.877215 3.510043 8.270809 23 C 7.159043 9.356858 5.091051 2.592507 8.116416 24 C 6.348264 8.498285 4.251783 3.513082 7.307336 25 C 5.511369 7.695781 2.870742 4.835946 6.608320 26 C 4.061643 4.396078 4.436534 11.371212 4.692276 27 C 4.445008 4.492916 5.196916 11.546151 4.820965 28 C 5.540770 5.088471 6.546517 12.862531 5.686711 29 C 6.233798 5.569523 7.218166 13.948932 6.370600 30 C 5.967480 5.487224 6.696536 13.814747 6.273239 31 C 4.950142 4.922774 5.370147 12.591627 5.485173 32 H 2.100013 2.149920 6.310269 9.592531 1.081600 33 H 3.233526 2.147043 6.159791 12.272554 3.144871 34 H 3.195946 4.960903 1.948207 8.181639 4.320578 35 H 5.083252 6.149410 3.323127 10.952242 6.148009 36 H 6.845844 8.901758 3.349730 7.715256 8.146531 37 H 6.841692 9.064087 4.071606 5.636332 8.036601 38 H 8.041044 10.273434 5.836188 3.489287 9.063460 39 H 6.622284 8.649542 4.892467 3.495359 7.458235 40 H 5.113752 7.185627 2.522731 5.651199 6.187055 41 H 4.224865 4.530433 4.941353 10.740958 4.604362 42 H 7.184551 6.300256 8.291610 14.951852 7.201574 43 H 6.762873 6.169273 7.455341 14.724579 7.046105 44 H 3.255140 3.966814 4.099978 10.999757 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735767 46 H 5.630407 6.945454 2.992420 9.638417 6.652177 47 H 6.629852 7.923927 3.467617 10.533755 7.737187 48 H 6.094501 6.953720 4.181363 11.328551 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969353 2.523793 1.504031 2.481516 17 C 7.206069 4.787684 4.820748 3.915364 4.675150 18 C 6.660398 4.388097 4.276857 3.672041 4.348345 19 C 10.358203 8.983884 8.944996 8.925040 9.262444 20 C 7.370175 5.371398 5.292237 4.935458 5.478746 21 C 8.355592 6.411044 6.535317 6.147791 6.770606 22 C 9.234028 7.494113 7.604130 7.346401 7.885143 23 C 9.239076 7.691983 7.643404 7.547166 7.933261 24 C 8.355105 6.849542 6.613105 6.601600 6.869265 25 C 7.379575 5.649117 5.356455 5.239249 5.559522 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391821 4.724888 3.809145 4.772100 4.662102 29 C 4.720395 5.084929 4.352898 5.125935 5.100763 30 C 4.405554 4.397897 3.851229 4.424036 4.641588 31 C 3.710744 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577861 4.880652 5.914855 34 H 4.332840 2.645476 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126042 5.746075 5.880038 4.951644 5.674304 37 H 8.595644 6.557737 6.822876 6.312835 7.049857 38 H 10.069711 8.353897 8.565205 8.278065 8.865379 39 H 8.606298 7.310189 6.957030 7.078428 7.210501 40 H 6.832197 5.163101 4.640631 4.613831 4.784992 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553791 6.132876 5.436723 6.177139 6.065359 43 H 5.064017 5.079076 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890659 8.766155 29 C 6.579040 8.991055 8.560669 12.937364 9.560424 30 C 5.872798 8.217197 7.969605 12.752486 9.104711 31 C 4.530558 6.854906 6.616138 11.508987 7.774887 32 H 6.732516 7.881471 6.995811 8.833185 7.081990 33 H 5.738239 7.638298 7.222408 11.280772 8.078420 34 H 2.456342 4.208231 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331867 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829084 2.744604 2.729523 4.584516 2.162161 38 H 6.867992 5.073088 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669026 13.644163 9.878810 44 H 3.395141 5.153348 5.022540 9.905038 6.144476 45 H 2.546478 3.916764 3.536377 8.150705 4.488628 46 H 2.767613 4.804086 4.193185 8.574666 5.087832 47 H 2.691685 4.484096 4.393338 9.424734 5.576525 48 H 3.436137 5.708156 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944781 6.731785 27 C 8.715128 9.626721 9.389012 8.169872 7.082038 28 C 10.098535 11.010786 10.749380 9.508556 8.444393 29 C 10.856256 11.868239 11.733485 10.547294 9.401780 30 C 10.335013 11.446571 11.474316 10.382478 9.148619 31 C 8.979813 10.114769 10.203110 9.163161 7.898200 32 H 7.841753 8.290630 8.035554 7.286130 6.779556 33 H 9.094806 10.055924 10.113135 9.207988 8.153795 34 H 5.126614 6.019089 5.867299 4.751586 3.563654 35 H 6.803730 8.074423 8.405833 7.547956 6.172328 36 H 2.933482 4.253049 5.274651 5.284435 4.287796 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269419 9.066390 8.697492 7.426880 6.440317 42 H 11.933851 12.934973 12.771600 11.564915 10.440992 43 H 11.062533 12.226331 12.337345 11.291464 10.024938 44 H 7.106625 8.266938 8.584630 7.808209 6.570907 45 H 5.425550 6.531665 6.839301 6.122515 4.929095 46 H 6.445980 7.431448 7.308692 6.148409 4.918916 47 H 6.776868 7.930190 8.081765 7.112743 5.802159 48 H 7.834088 8.936217 8.936427 7.821872 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665725 6.508013 7.280135 7.282972 33 H 3.139216 3.621658 4.036800 4.063076 3.627598 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302249 8.319305 9.606204 10.030533 9.211743 37 H 8.342860 9.153810 10.523851 11.167538 10.521941 38 H 10.066849 10.649173 12.035351 12.863318 12.395614 39 H 8.171936 8.212980 9.498143 10.629542 10.606139 40 H 5.914449 6.148824 7.488508 8.494849 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655702 4.738557 5.443713 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951187 4.913306 0.000000 35 H 2.828815 7.122951 4.811887 3.496324 0.000000 36 H 7.851825 8.679512 8.565692 5.249567 5.203898 37 H 9.143881 8.289849 9.273534 5.652607 6.815303 38 H 11.048033 9.038268 10.897389 7.041281 8.943654 39 H 9.463350 7.351780 9.479912 5.038552 8.087417 40 H 7.142116 6.430596 7.563402 2.781928 5.629959 41 H 3.369128 5.308150 4.159714 3.167093 4.521331 42 H 3.390762 8.069723 4.830281 6.932728 6.061381 43 H 2.135737 8.075737 4.155197 6.558952 4.571771 44 H 2.797205 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582242 3.800278 2.549823 3.015035 46 H 4.249167 7.395452 6.230514 2.672552 3.062344 47 H 4.431904 8.581358 6.845222 3.908532 2.517634 48 H 3.069277 7.893232 5.738729 3.764918 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715540 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819054 10.110461 7.368338 5.462801 42 H 11.093415 12.250837 13.935291 11.606032 9.513838 43 H 9.719739 11.165986 13.144022 11.567576 9.251575 44 H 6.045232 7.113526 9.073831 8.325095 6.127997 45 H 4.822876 5.519138 7.348665 6.698204 4.618234 46 H 5.815420 6.883758 8.458290 6.373317 4.036051 47 H 5.374423 6.967098 8.861972 7.529178 5.141319 48 H 6.704219 8.114518 9.926685 8.087038 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818291 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820612773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000021 0.000021 -0.000027 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 490. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2427 2216. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 755. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 -0.000000987 -0.000000698 2 9 -0.000000008 -0.000000187 -0.000000169 3 9 0.000000976 0.000001256 0.000000541 4 8 0.000000242 0.000000291 0.000000145 5 7 -0.000000491 0.000000181 0.000000539 6 7 -0.000000810 0.000000400 0.000000802 7 7 -0.000000677 0.000000686 0.000001049 8 7 -0.000000068 -0.000000276 -0.000000484 9 7 -0.000000330 -0.000000062 0.000000103 10 6 -0.000000878 0.000000635 0.000000906 11 6 -0.000000759 0.000000466 0.000000858 12 6 -0.000000289 -0.000000039 0.000000151 13 6 -0.000000052 0.000000009 -0.000000006 14 6 0.000000271 -0.000000209 -0.000000456 15 6 0.000000754 -0.000000095 -0.000000546 16 6 0.000000409 -0.000000539 -0.000000460 17 6 -0.000000322 -0.000001017 -0.000000629 18 6 -0.000000095 -0.000000553 -0.000000476 19 6 -0.000000322 -0.000000157 -0.000000032 20 6 -0.000000195 -0.000000524 -0.000000313 21 6 -0.000000429 -0.000000779 -0.000000382 22 6 -0.000000473 -0.000000687 -0.000000278 23 6 -0.000000206 -0.000000309 -0.000000073 24 6 0.000000094 -0.000000046 0.000000068 25 6 0.000000011 -0.000000084 -0.000000177 26 6 0.000000310 0.000000303 0.000000133 27 6 0.000000553 0.000000689 0.000000283 28 6 0.000000657 0.000000949 0.000000349 29 6 0.000000689 0.000000731 0.000000286 30 6 0.000000402 0.000000378 0.000000098 31 6 0.000000231 0.000000185 -0.000000036 32 1 -0.000000969 0.000000767 0.000001224 33 1 -0.000000584 0.000000450 0.000000676 34 1 0.000000160 0.000000150 0.000000048 35 1 0.000000188 -0.000000431 -0.000000466 36 1 -0.000000410 -0.000001226 -0.000000851 37 1 -0.000000631 -0.000001069 -0.000000514 38 1 -0.000000693 -0.000000855 -0.000000346 39 1 0.000000207 0.000000271 0.000000099 40 1 0.000000299 0.000000068 -0.000000131 41 1 0.000000608 0.000000807 0.000000361 42 1 0.000000788 0.000000928 0.000000349 43 1 0.000000363 0.000000239 0.000000013 44 1 -0.000000498 -0.000000199 0.000000100 45 1 -0.000000527 -0.000000237 0.000000110 46 1 0.000000894 0.000000055 -0.000000443 47 1 0.000000888 -0.000000358 -0.000000821 48 1 0.000000910 0.000000027 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001256 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000042 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 54 DE= 2.55D-11 DEPred=-4.01D-11 R=-6.35D-01 Trust test=-6.35D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00210 0.00249 0.00307 0.00331 0.00773 Eigenvalues --- 0.00958 0.01120 0.01321 0.01463 0.01622 Eigenvalues --- 0.01794 0.01875 0.02000 0.02053 0.02068 Eigenvalues --- 0.02129 0.02139 0.02170 0.02174 0.02181 Eigenvalues --- 0.02187 0.02203 0.02205 0.02216 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02304 Eigenvalues --- 0.02360 0.02484 0.02530 0.03124 0.04153 Eigenvalues --- 0.04365 0.04612 0.04858 0.05101 0.05397 Eigenvalues --- 0.05519 0.05616 0.05969 0.06495 0.06588 Eigenvalues --- 0.07060 0.08256 0.08478 0.09537 0.12716 Eigenvalues --- 0.14803 0.15551 0.15755 0.15912 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16012 0.16023 0.16186 0.16830 0.17905 Eigenvalues --- 0.19007 0.19275 0.20643 0.21982 0.22053 Eigenvalues --- 0.22402 0.22961 0.23233 0.23515 0.23673 Eigenvalues --- 0.24074 0.24546 0.24792 0.24946 0.24995 Eigenvalues --- 0.25006 0.25161 0.25738 0.25810 0.26586 Eigenvalues --- 0.27091 0.28902 0.29345 0.29813 0.30180 Eigenvalues --- 0.32189 0.33469 0.34110 0.34437 0.34493 Eigenvalues --- 0.34576 0.34692 0.34779 0.34825 0.35358 Eigenvalues --- 0.35416 0.35439 0.35459 0.35481 0.35572 Eigenvalues --- 0.35669 0.35918 0.35958 0.36195 0.36523 Eigenvalues --- 0.38190 0.39798 0.40992 0.41943 0.42354 Eigenvalues --- 0.42981 0.43380 0.45399 0.45815 0.46211 Eigenvalues --- 0.46592 0.46802 0.46861 0.47228 0.47686 Eigenvalues --- 0.47738 0.48108 0.49378 0.51337 0.52175 Eigenvalues --- 0.52847 0.53429 0.54085 0.56080 0.59126 Eigenvalues --- 0.63611 0.66137 1.26851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.20787307D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58293 0.41707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002340 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 0.00000 2.59230 R30 2.04172 0.00000 -0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 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A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 -0.00000 0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 -0.00000 0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 -0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 -0.00000 0.00000 -0.00000 1.98961 A46 2.08831 0.00000 -0.00000 0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 -0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 -0.00000 0.00000 2.09312 A50 2.07363 -0.00000 -0.00000 0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 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0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.833704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975962 6.687833 2 9 0 -2.023074 10.801311 2.789513 3 9 0 2.366678 9.389052 -0.064356 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114471 11.198076 5.101789 6 7 0 2.091493 10.926233 5.993002 7 7 0 2.730208 12.591039 4.598076 8 7 0 -0.482872 7.381290 6.490172 9 7 0 3.758079 4.204121 11.986494 10 6 0 3.034039 11.786230 5.648970 11 6 0 1.514399 12.187879 4.279504 12 6 0 -0.113715 10.439112 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334937 4.370521 15 6 0 -1.352037 7.106940 3.450613 16 6 0 -1.466693 7.890382 5.802418 17 6 0 -2.180347 7.281629 8.048479 18 6 0 -0.859629 7.036328 7.770412 19 6 0 2.978132 4.688864 11.273375 20 6 0 0.127339 6.443667 8.683990 21 6 0 -0.105081 6.381600 10.065754 22 6 0 0.823503 5.805749 10.917169 23 6 0 2.016631 5.283163 10.397747 24 6 0 2.264232 5.348881 9.020067 25 6 0 1.326469 5.924104 8.176599 26 6 0 0.056268 9.652058 2.717140 27 6 0 1.174312 9.306645 1.956444 28 6 0 1.280406 9.737408 0.642400 29 6 0 0.304994 10.513591 0.034951 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973740 11.838087 6.182009 33 1 0 0.894727 12.578359 3.484233 34 1 0 0.938636 8.021951 5.322107 35 1 0 -2.212218 8.961757 4.133339 36 1 0 -2.730398 7.073624 8.954853 37 1 0 -1.012227 6.804160 10.485760 38 1 0 0.637305 5.764855 11.985029 39 1 0 3.188312 4.946600 8.618761 40 1 0 1.513932 5.969513 7.109688 41 1 0 1.956505 8.704829 2.401816 42 1 0 0.423443 10.832040 -0.994594 43 1 0 -1.610089 11.470835 0.359340 44 1 0 -0.937210 11.094420 4.812067 45 1 0 -0.271817 10.114798 6.132281 46 1 0 -0.462535 6.499242 3.630765 47 1 0 -2.238535 6.494186 3.634457 48 1 0 -1.357614 7.412361 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789462 0.000000 5 N 5.432455 3.917682 5.615127 2.836731 0.000000 6 N 5.892386 5.216091 6.255417 3.095426 1.350085 7 N 7.619857 5.391448 5.667729 4.469740 2.191957 8 N 2.556676 5.269121 7.423805 2.780961 4.364283 9 N 9.351798 12.709410 13.192517 9.045844 10.163819 10 C 7.179454 5.892449 6.231687 4.054998 2.080882 11 C 6.601097 4.081221 5.237264 3.779112 1.347518 12 C 4.085582 3.020717 5.826395 2.423343 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718245 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994584 5.905706 18 C 2.544208 6.351225 8.793632 4.094435 5.323417 19 C 8.192199 11.590944 12.288604 8.010113 9.161416 20 C 3.984201 7.639253 9.498605 4.775619 6.034153 21 C 4.702319 8.726753 10.852350 6.096170 7.023296 22 C 6.076495 9.955774 11.653984 6.985396 7.936025 23 C 6.767348 10.230073 11.244397 6.794668 7.990448 24 C 6.296805 9.323615 9.942848 5.638568 7.133578 25 C 4.981337 8.001705 9.000069 4.499709 6.108533 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176546 30 C 6.917095 2.344368 3.608288 4.794485 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954258 6.967476 6.899094 4.785024 3.122804 33 H 6.805589 3.486273 4.993076 4.257190 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188609 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450925 7.239294 10.615439 6.058723 6.829365 37 H 4.426879 8.731050 11.375571 6.594112 7.267495 38 H 6.775035 10.816701 12.700915 8.005886 8.782174 39 H 7.122248 9.768128 9.788104 5.827896 7.466650 40 H 4.922784 7.383806 7.992955 3.651871 5.615078 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476171 44 H 4.164284 2.314246 6.132166 3.359784 2.074628 45 H 3.481087 3.835661 6.773970 2.735913 2.038921 46 H 4.215623 4.653040 5.478081 2.613222 5.170097 47 H 3.470090 4.394506 6.577953 3.936960 5.960058 48 H 4.611228 3.475402 4.884447 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406668 0.000000 9 N 9.158944 11.224333 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908421 0.000000 11 C 2.204736 1.319930 5.655036 11.321315 2.084722 12 C 2.427756 3.601762 3.378372 10.062867 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173269 10.363442 6.779837 16 C 4.681175 6.415652 1.303872 8.895479 5.954642 17 C 5.979694 8.013031 2.306442 7.761696 7.296499 18 C 5.196121 7.335221 1.378391 6.864399 6.497903 19 C 8.220295 10.347244 6.488970 1.162684 9.055918 20 C 5.585045 7.826865 2.462587 5.394847 6.797296 21 C 6.485826 8.745942 3.731876 4.832666 7.653240 22 C 7.216272 9.466077 4.877217 3.510043 8.270824 23 C 7.159024 9.356839 5.091051 2.592506 8.116396 24 C 6.348214 8.498235 4.251781 3.513082 7.307281 25 C 5.511320 7.695735 2.870739 4.835946 6.608269 26 C 4.061642 4.396076 4.436533 11.371207 4.692274 27 C 4.445006 4.492914 5.196915 11.546147 4.820962 28 C 5.540768 5.088469 6.546516 12.862527 5.686708 29 C 6.233797 5.569521 7.218165 13.948928 6.370597 30 C 5.967479 5.487223 6.696535 13.814742 6.273237 31 C 4.950141 4.922773 5.370146 12.591622 5.485172 32 H 2.100013 2.149920 6.310261 9.592496 1.081600 33 H 3.233526 2.147043 6.159786 12.272534 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320572 35 H 5.083251 6.149410 3.323127 10.952241 6.148007 36 H 6.845860 8.901775 3.349730 7.715260 8.146549 37 H 6.841743 9.064139 4.071612 5.636331 8.036655 38 H 8.041075 10.273467 5.836191 3.489287 9.063495 39 H 6.622208 8.649464 4.892464 3.495359 7.458149 40 H 5.113672 7.185550 2.522725 5.651199 6.186972 41 H 4.224863 4.530431 4.941353 10.740954 4.604358 42 H 7.184550 6.300253 8.291610 14.951848 7.201571 43 H 6.762873 6.169272 7.455340 14.724574 7.046104 44 H 3.255140 3.966814 4.099974 10.999744 4.117017 45 H 2.502611 4.183026 2.764904 9.243808 3.735767 46 H 5.630406 6.945451 2.992428 9.638432 6.652174 47 H 6.629851 7.923925 3.467623 10.533769 7.737185 48 H 6.094500 6.953718 4.181368 11.328562 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206081 4.787695 4.820753 3.915364 4.675145 18 C 6.660400 4.388099 4.276859 3.672042 4.348347 19 C 10.358183 8.983872 8.944991 8.925041 9.262455 20 C 7.370170 5.371395 5.292236 4.935459 5.478752 21 C 8.355614 6.411061 6.535328 6.147795 6.770607 22 C 9.234041 7.494123 7.604138 7.346404 7.885146 23 C 9.239060 7.691973 7.643401 7.547167 7.933270 24 C 8.355063 6.849514 6.613089 6.601599 6.869279 25 C 7.379535 5.649088 5.356439 5.239247 5.559536 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100762 30 C 4.405554 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332837 2.645473 1.924004 2.496190 3.096275 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126057 5.746088 5.880043 4.951643 5.674298 37 H 8.595690 6.557773 6.822898 6.312843 7.049854 38 H 10.069740 8.353917 8.565219 8.278070 8.865379 39 H 8.606233 7.310146 6.957006 7.078424 7.210520 40 H 6.832131 5.163052 4.640600 4.613827 4.785013 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553791 6.132876 5.436723 6.177139 6.065357 43 H 5.064017 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722969 3.030872 2.503319 3.718857 1.402549 22 C 5.979244 4.408029 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314055 6.775110 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130567 8.535670 7.917332 11.890656 8.766154 29 C 6.579041 8.991058 8.560670 12.937360 9.560424 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854911 6.616140 11.508982 7.774887 32 H 6.732516 7.881485 6.995811 8.833155 7.081983 33 H 5.738241 7.638309 7.222410 11.280755 8.078416 34 H 2.456342 4.208234 3.193652 7.119453 3.801506 35 H 2.118839 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744599 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675366 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153361 5.022543 9.905026 6.144474 45 H 2.546480 3.916778 3.536379 8.150692 4.488625 46 H 2.767613 4.804082 4.193188 8.574680 5.087840 47 H 2.691684 4.484087 4.393339 9.424747 5.576530 48 H 3.436137 5.708151 5.405111 10.243403 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045126 9.089731 9.051077 7.944767 6.731771 27 C 8.715138 9.626730 9.389010 8.169859 7.082024 28 C 10.098546 11.010794 10.749378 9.508543 8.444381 29 C 10.856266 11.868247 11.733483 10.547282 9.401767 30 C 10.335023 11.446578 11.474313 10.382466 9.148607 31 C 8.979823 10.114776 10.203107 9.163148 7.898187 32 H 7.841779 8.290647 8.035530 7.286068 6.779500 33 H 9.094826 10.055936 10.113122 9.207951 8.153760 34 H 5.126625 6.019097 5.867296 4.751571 3.563636 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933478 4.253047 5.274655 5.284442 4.287802 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269430 9.066399 8.697490 7.426865 6.440302 42 H 11.933861 12.934981 12.771598 11.564902 10.440980 43 H 11.062542 12.226338 12.337342 11.291452 10.024926 44 H 7.106640 8.266948 8.584620 7.808183 6.570881 45 H 5.425567 6.531676 6.839291 6.122485 4.929064 46 H 6.445983 7.431454 7.308704 6.148428 4.918935 47 H 6.776863 7.930190 8.081776 7.112765 5.802180 48 H 7.834090 8.936222 8.936436 7.821886 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282970 33 H 3.139218 3.621660 4.036803 4.063078 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342881 9.153830 10.523870 11.167558 10.521961 38 H 10.066863 10.649187 12.035365 12.863332 12.395627 39 H 8.171913 8.212956 9.498120 10.629520 10.606117 40 H 5.914423 6.148797 7.488483 8.494826 8.333467 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738553 5.443710 5.226123 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951180 4.913304 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851830 8.679531 8.565707 5.249570 5.203898 37 H 9.143902 8.289907 9.273577 5.652628 6.815310 38 H 11.048046 9.038307 10.897415 7.041294 8.943657 39 H 9.463328 7.351683 9.479855 5.038527 8.087411 40 H 7.142093 6.430506 7.563345 2.781891 5.629952 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069719 4.830283 6.932728 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249165 7.395448 6.230513 2.672556 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069275 7.893229 5.738730 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298280 4.957897 4.302202 0.000000 40 H 4.757944 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819074 10.110476 7.368313 5.462772 42 H 11.093417 12.250856 13.935305 11.606011 9.513817 43 H 9.719744 11.166006 13.144035 11.567555 9.251554 44 H 6.045247 7.113561 9.073850 8.325055 6.127955 45 H 4.822891 5.519177 7.348686 6.698160 4.618183 46 H 5.815414 6.883755 8.458292 6.373342 4.036079 47 H 5.374411 6.967084 8.861966 7.529208 5.141353 48 H 6.704213 8.114516 9.926687 8.087055 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399378 6.061010 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818292 48 H 3.557226 5.138038 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822612834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000008 -0.000009 0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3110 755. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000000989 -0.000000785 2 9 0.000000013 -0.000000204 -0.000000173 3 9 0.000000956 0.000001269 0.000000543 4 8 0.000000224 0.000000331 0.000000136 5 7 -0.000000614 0.000000298 0.000000523 6 7 -0.000000641 0.000000299 0.000000736 7 7 -0.000000869 0.000000732 0.000001055 8 7 0.000000051 -0.000000323 -0.000000391 9 7 -0.000000317 -0.000000093 0.000000112 10 6 -0.000000836 0.000000627 0.000001046 11 6 -0.000000609 0.000000450 0.000000703 12 6 -0.000000444 -0.000000075 0.000000172 13 6 0.000000117 0.000000107 0.000000015 14 6 0.000000269 -0.000000258 -0.000000349 15 6 0.000000764 -0.000000138 -0.000000564 16 6 -0.000000011 -0.000000425 -0.000000572 17 6 -0.000000236 -0.000000963 -0.000000705 18 6 -0.000000188 -0.000000648 -0.000000321 19 6 -0.000000275 -0.000000173 0.000000023 20 6 -0.000000162 -0.000000496 -0.000000395 21 6 -0.000000414 -0.000000766 -0.000000334 22 6 -0.000000462 -0.000000646 -0.000000258 23 6 -0.000000279 -0.000000262 -0.000000148 24 6 0.000000015 -0.000000040 -0.000000049 25 6 0.000000117 -0.000000183 -0.000000099 26 6 0.000000302 0.000000320 0.000000095 27 6 0.000000533 0.000000704 0.000000293 28 6 0.000000703 0.000000915 0.000000366 29 6 0.000000654 0.000000753 0.000000274 30 6 0.000000409 0.000000377 0.000000091 31 6 0.000000243 0.000000163 0.000000012 32 1 -0.000000952 0.000000786 0.000001236 33 1 -0.000000553 0.000000397 0.000000716 34 1 0.000000163 0.000000161 0.000000064 35 1 0.000000187 -0.000000447 -0.000000461 36 1 -0.000000383 -0.000001237 -0.000000841 37 1 -0.000000647 -0.000001015 -0.000000510 38 1 -0.000000685 -0.000000834 -0.000000342 39 1 0.000000189 0.000000244 0.000000107 40 1 0.000000278 0.000000046 -0.000000147 41 1 0.000000600 0.000000823 0.000000363 42 1 0.000000790 0.000000928 0.000000344 43 1 0.000000353 0.000000240 0.000000007 44 1 -0.000000471 -0.000000230 0.000000103 45 1 -0.000000522 -0.000000234 0.000000095 46 1 0.000000879 0.000000060 -0.000000452 47 1 0.000000878 -0.000000369 -0.000000824 48 1 0.000000912 0.000000019 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000024 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 55 DE= -8.64D-12 DEPred=-1.83D-11 R= 4.71D-01 Trust test= 4.71D-01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00282 0.00306 0.00340 0.00766 Eigenvalues --- 0.00958 0.01114 0.01294 0.01445 0.01621 Eigenvalues --- 0.01794 0.01876 0.02003 0.02051 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02187 0.02203 0.02205 0.02215 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02307 Eigenvalues --- 0.02359 0.02482 0.02524 0.03126 0.04153 Eigenvalues --- 0.04337 0.04613 0.04862 0.05101 0.05389 Eigenvalues --- 0.05521 0.05617 0.05970 0.06495 0.06578 Eigenvalues --- 0.07065 0.08237 0.08449 0.09500 0.12708 Eigenvalues --- 0.14870 0.15411 0.15737 0.15907 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16012 0.16022 0.16184 0.16851 0.17867 Eigenvalues --- 0.19013 0.19144 0.20641 0.21802 0.22047 Eigenvalues --- 0.22404 0.22961 0.23215 0.23467 0.23662 Eigenvalues --- 0.24064 0.24505 0.24749 0.24927 0.24995 Eigenvalues --- 0.25004 0.25141 0.25731 0.25797 0.26456 Eigenvalues --- 0.27060 0.28896 0.29340 0.29785 0.30150 Eigenvalues --- 0.32128 0.33469 0.34119 0.34428 0.34493 Eigenvalues --- 0.34575 0.34692 0.34766 0.34810 0.35357 Eigenvalues --- 0.35415 0.35437 0.35461 0.35477 0.35569 Eigenvalues --- 0.35667 0.35912 0.35958 0.36197 0.36506 Eigenvalues --- 0.38083 0.39677 0.40981 0.42004 0.42351 Eigenvalues --- 0.42968 0.43257 0.45397 0.45640 0.46169 Eigenvalues --- 0.46590 0.46803 0.46852 0.47192 0.47674 Eigenvalues --- 0.47749 0.48101 0.49351 0.51311 0.52122 Eigenvalues --- 0.52705 0.53429 0.54095 0.56015 0.59054 Eigenvalues --- 0.63568 0.66069 1.26823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.19475101D-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= 2.41935152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 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0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.760716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975977 6.687837 2 9 0 -2.023078 10.801302 2.789508 3 9 0 2.366688 9.389061 -0.064351 4 8 0 1.086731 8.436999 4.451647 5 7 0 1.114461 11.198085 5.101789 6 7 0 2.091482 10.926250 5.993004 7 7 0 2.730188 12.591059 4.598078 8 7 0 -0.482869 7.381285 6.490170 9 7 0 3.758070 4.204093 11.986488 10 6 0 3.034023 11.786253 5.648974 11 6 0 1.514384 12.187889 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334933 4.370520 15 6 0 -1.352024 7.106933 3.450614 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180340 7.281644 8.048483 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978125 4.688842 11.273370 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105062 6.381630 10.065758 22 6 0 0.823519 5.805773 10.917171 23 6 0 2.016628 5.283149 10.397744 24 6 0 2.264212 5.348834 9.020059 25 6 0 1.326452 5.924065 8.176593 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956447 28 6 0 1.280413 9.737412 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973723 11.838117 6.182015 33 1 0 0.894711 12.578365 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212215 8.961748 4.133334 36 1 0 -2.730389 7.073645 8.954861 37 1 0 -1.012193 6.804221 10.485767 38 1 0 0.637335 5.764904 11.985035 39 1 0 3.188278 4.946523 8.618749 40 1 0 1.513902 5.969449 7.109678 41 1 0 1.956513 8.704839 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470826 0.359335 44 1 0 -0.937220 11.094416 4.812064 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462520 6.499240 3.630771 47 1 0 -2.238520 6.494176 3.634457 48 1 0 -1.357598 7.412352 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432439 3.917681 5.615126 2.836732 0.000000 6 N 5.892371 5.216091 6.255416 3.095428 1.350085 7 N 7.619840 5.391446 5.667730 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192519 9.045849 10.163841 10 C 7.179438 5.892448 6.231688 4.055001 2.080883 11 C 6.601080 4.081219 5.237264 3.779113 1.347518 12 C 4.085566 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718255 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535972 4.994581 5.905695 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590949 12.288606 8.010116 9.161435 20 C 3.984200 7.639255 9.498605 4.775619 6.034159 21 C 4.702320 8.726746 10.852340 6.096159 7.023280 22 C 6.076496 9.955769 11.653976 6.985388 7.936016 23 C 6.767347 10.230078 11.244398 6.794671 7.990464 24 C 6.296803 9.323627 9.942859 5.638583 7.133618 25 C 4.981335 8.001717 9.000080 4.499725 6.108571 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954244 6.967475 6.899095 4.785028 3.122805 33 H 6.805572 3.486270 4.993076 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058720 6.829351 37 H 4.426881 8.731033 11.375553 6.594092 7.267456 38 H 6.775037 10.816692 12.700901 8.005873 8.782151 39 H 7.122246 9.768147 9.788124 5.827921 7.466709 40 H 4.922781 7.383826 7.992977 3.651905 5.615140 41 H 6.564184 4.514709 2.591990 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476170 44 H 4.164265 2.314247 6.132167 3.359784 2.074628 45 H 3.481069 3.835662 6.773970 2.735912 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170097 47 H 3.470106 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409222 6.406676 0.000000 9 N 9.158971 11.224364 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908455 0.000000 11 C 2.204736 1.319930 5.655043 11.321340 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173263 10.363430 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979683 8.013019 2.306443 7.761695 7.296487 18 C 5.196122 7.335221 1.378391 6.864398 6.497904 19 C 8.220320 10.347272 6.488971 1.162684 9.055948 20 C 5.585054 7.826873 2.462587 5.394847 6.797306 21 C 6.485808 8.745923 3.731873 4.832666 7.653220 22 C 7.216262 9.466068 4.877216 3.510043 8.270815 23 C 7.159045 9.356861 5.091051 2.592507 8.116420 24 C 6.348265 8.498287 4.251783 3.513082 7.307338 25 C 5.511369 7.695782 2.870742 4.835946 6.608321 26 C 4.061642 4.396076 4.436534 11.371212 4.692275 27 C 4.445006 4.492915 5.196916 11.546150 4.820962 28 C 5.540768 5.088469 6.546516 12.862530 5.686708 29 C 6.233796 5.569520 7.218166 13.948932 6.370596 30 C 5.967478 5.487221 6.696536 13.814747 6.273236 31 C 4.950140 4.922772 5.370147 12.591627 5.485171 32 H 2.100013 2.149920 6.310271 9.592535 1.081600 33 H 3.233526 2.147043 6.159792 12.272556 3.144870 34 H 3.195947 4.960905 1.948207 8.181639 4.320580 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845846 8.901760 3.349730 7.715257 8.146534 37 H 6.841699 9.064094 4.071607 5.636332 8.036608 38 H 8.041050 10.273440 5.836188 3.489287 9.063467 39 H 6.622283 8.649542 4.892467 3.495359 7.458234 40 H 5.113749 7.185625 2.522730 5.651199 6.187053 41 H 4.224864 4.530433 4.941353 10.740957 4.604360 42 H 7.184548 6.300252 8.291610 14.951851 7.201570 43 H 6.762871 6.169269 7.455341 14.724579 7.046103 44 H 3.255140 3.966813 4.099978 10.999757 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735767 46 H 5.630408 6.945454 2.992420 9.638417 6.652177 47 H 6.629852 7.923926 3.467617 10.533755 7.737187 48 H 6.094501 6.953719 4.181363 11.328550 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206070 4.787684 4.820749 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672042 4.348345 19 C 10.358205 8.983884 8.944996 8.925040 9.262444 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355596 6.411046 6.535319 6.147792 6.770606 22 C 9.234032 7.494115 7.604131 7.346402 7.885143 23 C 9.239078 7.691983 7.643404 7.547166 7.933260 24 C 8.355106 6.849541 6.613104 6.601600 6.869265 25 C 7.379575 5.649115 5.356454 5.239248 5.559522 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084929 4.352898 5.125936 5.100763 30 C 4.405552 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496189 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126042 5.746076 5.880038 4.951644 5.674305 37 H 8.595649 6.557741 6.822878 6.312837 7.049858 38 H 10.069716 8.353899 8.565207 8.278066 8.865379 39 H 8.606297 7.310187 6.957028 7.078427 7.210501 40 H 6.832195 5.163098 4.640629 4.613831 4.784992 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553789 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917331 11.890659 8.766154 29 C 6.579040 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732517 7.881474 6.995814 8.833190 7.081994 33 H 5.738239 7.638297 7.222409 11.280774 8.078421 34 H 2.456341 4.208232 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829086 2.744604 2.729523 4.584515 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779264 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644163 9.878810 44 H 3.395140 5.153347 5.022540 9.905038 6.144476 45 H 2.546479 3.916765 3.536377 8.150705 4.488629 46 H 2.767613 4.804087 4.193185 8.574666 5.087832 47 H 2.691685 4.484096 4.393338 9.424734 5.576524 48 H 3.436137 5.708156 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089725 9.051080 7.944780 6.731784 27 C 8.715129 9.626722 9.389012 8.169871 7.082036 28 C 10.098536 11.010786 10.749380 9.508555 8.444392 29 C 10.856257 11.868240 11.733485 10.547293 9.401778 30 C 10.335015 11.446572 11.474316 10.382477 9.148618 31 C 8.979814 10.114771 10.203111 9.163160 7.898200 32 H 7.841759 8.290637 8.035559 7.286132 6.779557 33 H 9.094809 10.055927 10.113137 9.207988 8.153795 34 H 5.126615 6.019090 5.867299 4.751585 3.563653 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269420 9.066391 8.697491 7.426878 6.440315 42 H 11.933852 12.934974 12.771600 11.564913 10.440991 43 H 11.062534 12.226332 12.337345 11.291464 10.024937 44 H 7.106626 8.266939 8.584630 7.808207 6.570905 45 H 5.425552 6.531667 6.839301 6.122514 4.929093 46 H 6.445980 7.431448 7.308692 6.148409 4.918917 47 H 6.776868 7.930190 8.081765 7.112743 5.802159 48 H 7.834088 8.936217 8.936427 7.821872 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508009 7.280131 7.282969 33 H 3.139217 3.621659 4.036802 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342862 9.153812 10.523852 11.167541 10.521944 38 H 10.066851 10.649173 12.035352 12.863319 12.395616 39 H 8.171934 8.212978 9.498140 10.629540 10.606137 40 H 5.914447 6.148822 7.488505 8.494847 8.333487 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951188 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679515 8.565692 5.249567 5.203898 37 H 9.143884 8.289858 9.273539 5.652609 6.815305 38 H 11.048035 9.038277 10.897393 7.041282 8.943655 39 H 9.463349 7.351779 9.479912 5.038550 8.087416 40 H 7.142115 6.430594 7.563401 2.781926 5.629958 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069718 4.830281 6.932728 6.061382 43 H 2.135737 8.075734 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395451 6.230514 2.672551 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893231 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819055 10.110462 7.368335 5.462799 42 H 11.093415 12.250839 13.935292 11.606030 9.513836 43 H 9.719740 11.165989 13.144024 11.567574 9.251573 44 H 6.045231 7.113529 9.073833 8.325093 6.127994 45 H 4.822877 5.519142 7.348667 6.698202 4.618230 46 H 5.815420 6.883758 8.458289 6.373317 4.036052 47 H 5.374423 6.967098 8.861971 7.529178 5.141320 48 H 6.704219 8.114518 9.926685 8.087038 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557226 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820278971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000006 0.000009 -0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3054 2482. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000274 -0.000000961 -0.000000729 2 9 0.000000000 -0.000000190 -0.000000159 3 9 0.000000959 0.000001260 0.000000546 4 8 0.000000249 0.000000301 0.000000149 5 7 -0.000000548 0.000000224 0.000000559 6 7 -0.000000741 0.000000397 0.000000705 7 7 -0.000000726 0.000000719 0.000001050 8 7 0.000000015 -0.000000347 -0.000000275 9 7 -0.000000332 -0.000000070 0.000000098 10 6 -0.000000844 0.000000597 0.000001017 11 6 -0.000000731 0.000000416 0.000000805 12 6 -0.000000348 -0.000000054 0.000000159 13 6 0.000000055 0.000000082 0.000000025 14 6 0.000000295 -0.000000234 -0.000000439 15 6 0.000000778 -0.000000124 -0.000000550 16 6 0.000000285 -0.000000566 -0.000000353 17 6 -0.000000157 -0.000001017 -0.000000714 18 6 -0.000000078 -0.000000581 -0.000000543 19 6 -0.000000090 -0.000000296 0.000000184 20 6 -0.000000207 -0.000000489 -0.000000351 21 6 -0.000000451 -0.000000748 -0.000000488 22 6 -0.000000653 -0.000000589 -0.000000238 23 6 -0.000000291 -0.000000253 -0.000000134 24 6 0.000000070 -0.000000009 -0.000000186 25 6 -0.000000054 -0.000000066 -0.000000188 26 6 0.000000303 0.000000305 0.000000117 27 6 0.000000553 0.000000689 0.000000286 28 6 0.000000677 0.000000932 0.000000354 29 6 0.000000672 0.000000738 0.000000281 30 6 0.000000414 0.000000378 0.000000088 31 6 0.000000233 0.000000178 -0.000000021 32 1 -0.000000950 0.000000779 0.000001225 33 1 -0.000000580 0.000000438 0.000000678 34 1 0.000000144 0.000000169 0.000000053 35 1 0.000000156 -0.000000417 -0.000000478 36 1 -0.000000403 -0.000001226 -0.000000855 37 1 -0.000000629 -0.000001077 -0.000000522 38 1 -0.000000692 -0.000000875 -0.000000292 39 1 0.000000262 0.000000256 0.000000100 40 1 0.000000298 0.000000070 -0.000000078 41 1 0.000000598 0.000000817 0.000000360 42 1 0.000000788 0.000000930 0.000000347 43 1 0.000000355 0.000000246 0.000000010 44 1 -0.000000496 -0.000000211 0.000000092 45 1 -0.000000527 -0.000000245 0.000000080 46 1 0.000000873 0.000000071 -0.000000445 47 1 0.000000863 -0.000000373 -0.000000818 48 1 0.000000908 0.000000028 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000046 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 56 DE= 1.59D-11 DEPred=-5.76D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00198 0.00250 0.00307 0.00330 0.00774 Eigenvalues --- 0.00958 0.01121 0.01322 0.01466 0.01623 Eigenvalues --- 0.01794 0.01875 0.01999 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02181 Eigenvalues --- 0.02187 0.02203 0.02206 0.02217 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02305 Eigenvalues --- 0.02359 0.02484 0.02531 0.03125 0.04153 Eigenvalues --- 0.04365 0.04614 0.04860 0.05102 0.05399 Eigenvalues --- 0.05519 0.05616 0.05970 0.06496 0.06588 Eigenvalues --- 0.07067 0.08257 0.08481 0.09540 0.12718 Eigenvalues --- 0.14810 0.15552 0.15760 0.15910 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16025 0.16191 0.16818 0.17909 Eigenvalues --- 0.19007 0.19261 0.20643 0.21991 0.22054 Eigenvalues --- 0.22402 0.22958 0.23239 0.23507 0.23678 Eigenvalues --- 0.24078 0.24549 0.24792 0.24946 0.24996 Eigenvalues --- 0.25005 0.25178 0.25737 0.25812 0.26637 Eigenvalues --- 0.27107 0.28896 0.29348 0.29804 0.30171 Eigenvalues --- 0.32209 0.33474 0.34122 0.34441 0.34493 Eigenvalues --- 0.34577 0.34695 0.34776 0.34824 0.35356 Eigenvalues --- 0.35416 0.35439 0.35461 0.35482 0.35568 Eigenvalues --- 0.35670 0.35910 0.35959 0.36197 0.36531 Eigenvalues --- 0.38181 0.39834 0.41086 0.42029 0.42349 Eigenvalues --- 0.42981 0.43359 0.45399 0.45817 0.46152 Eigenvalues --- 0.46597 0.46803 0.46861 0.47234 0.47689 Eigenvalues --- 0.47781 0.48111 0.49395 0.51343 0.52186 Eigenvalues --- 0.52853 0.53431 0.54098 0.56086 0.59127 Eigenvalues --- 0.63650 0.66132 1.26821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.81006816D-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= 1.98448608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006943 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 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2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 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-0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.692686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961573 7.975935 6.687825 2 9 0 -2.023066 10.801331 2.789525 3 9 0 2.366657 9.389028 -0.064369 4 8 0 1.086720 8.436979 4.451637 5 7 0 1.114494 11.198062 5.101786 6 7 0 2.091518 10.926206 5.992991 7 7 0 2.730243 12.591007 4.598064 8 7 0 -0.482876 7.381304 6.490178 9 7 0 3.758095 4.204167 11.986506 10 6 0 3.034072 11.786192 5.648955 11 6 0 1.514428 12.187862 4.279500 12 6 0 -0.113700 10.439111 5.102065 13 6 0 -0.055713 9.197585 4.168441 14 6 0 -1.347742 8.334948 4.370526 15 6 0 -1.352063 7.106954 3.450613 16 6 0 -1.466699 7.890387 5.802422 17 6 0 -2.180362 7.281601 8.048470 18 6 0 -0.859637 7.036322 7.770413 19 6 0 2.978143 4.688901 11.273385 20 6 0 0.127333 6.443670 8.683992 21 6 0 -0.105121 6.381532 10.065747 22 6 0 0.823467 5.805692 10.917164 23 6 0 2.016637 5.283189 10.397755 24 6 0 2.264273 5.348977 9.020084 25 6 0 1.326504 5.924189 8.176614 26 6 0 0.056265 9.652056 2.717140 27 6 0 1.174300 9.306633 1.956438 28 6 0 1.280392 9.737395 0.642393 29 6 0 0.304986 10.513588 0.034950 30 6 0 -0.814916 10.866144 0.781483 31 6 0 -0.918332 10.434439 2.093908 32 1 0 3.973778 11.838037 6.181988 33 1 0 0.894754 12.578352 3.484235 34 1 0 0.938630 8.021946 5.322104 35 1 0 -2.212221 8.961777 4.133351 36 1 0 -2.730418 7.073583 8.954839 37 1 0 -1.012302 6.804025 10.485747 38 1 0 0.637240 5.764741 11.985018 39 1 0 3.188385 4.946761 8.618786 40 1 0 1.513995 5.969651 7.109710 41 1 0 1.956490 8.704808 2.401805 42 1 0 0.423432 10.832037 -0.994595 43 1 0 -1.610085 11.470854 0.359350 44 1 0 -0.937189 11.094427 4.812072 45 1 0 -0.271801 10.114797 6.132282 46 1 0 -0.462563 6.499249 3.630756 47 1 0 -2.238564 6.494206 3.634462 48 1 0 -1.357645 7.412379 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905141 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647771 4.245414 4.789462 0.000000 5 N 5.432489 3.917681 5.615129 2.836731 0.000000 6 N 5.892421 5.216090 6.255416 3.095423 1.350085 7 N 7.619892 5.391447 5.667729 4.469738 2.191958 8 N 2.556675 5.269118 7.423805 2.780959 4.364271 9 N 9.351800 12.709400 13.192515 9.045838 10.163786 10 C 7.179489 5.892447 6.231685 4.054994 2.080882 11 C 6.601131 4.081219 5.237267 3.779111 1.347518 12 C 4.085615 3.020716 5.826396 2.423344 1.443769 13 C 4.035312 2.888579 4.880697 1.401383 2.498484 14 C 2.846615 3.006438 5.880147 2.437949 3.846397 15 C 3.718225 3.812572 5.602841 2.952741 5.054447 16 C 1.739513 4.226191 7.166573 2.939954 4.253723 17 C 1.715734 6.330067 9.535973 4.994590 5.905733 18 C 2.544209 6.351228 8.793634 4.094438 5.323423 19 C 8.192202 11.590935 12.288603 8.010107 9.161386 20 C 3.984201 7.639252 9.498606 4.775619 6.034147 21 C 4.702318 8.726772 10.852372 6.096194 7.023342 22 C 6.076495 9.955786 11.654003 6.985415 7.936055 23 C 6.767350 10.230066 11.244396 6.794664 7.990423 24 C 6.296809 9.323588 9.942825 5.638537 7.133501 25 C 4.981341 8.001679 9.000045 4.499674 6.108457 26 C 5.261470 2.376907 3.625450 2.355150 3.032577 27 C 6.423568 3.626473 2.347800 2.643858 3.670735 28 C 7.592382 4.081050 1.341955 4.029755 4.695451 29 C 7.833954 3.618052 2.350530 4.942726 5.176547 30 C 6.917104 2.344368 3.608288 4.794485 4.743186 31 C 5.596709 1.356071 4.067210 3.683607 3.709829 32 H 7.954294 6.967474 6.899090 4.785019 3.122804 33 H 6.805622 3.486273 4.993083 4.257192 2.137746 34 H 4.132662 4.786500 5.737793 0.975652 3.188602 35 H 2.838794 2.285959 6.226518 3.355552 4.123817 36 H 2.450923 7.239306 10.615440 6.058731 6.829399 37 H 4.426877 8.731090 11.375612 6.594158 7.267589 38 H 6.775033 10.816726 12.700947 8.005917 8.782233 39 H 7.122253 9.768086 9.788062 5.827843 7.466530 40 H 4.922791 7.383762 7.992908 3.651798 5.614948 41 H 6.564188 4.514709 2.591989 2.242775 3.770301 42 H 8.867647 4.506202 2.593014 5.986459 6.146332 43 H 7.354630 2.554323 4.508660 5.764023 5.476171 44 H 4.164321 2.314245 6.132166 3.359784 2.074627 45 H 3.481125 3.835659 6.773971 2.735913 2.038921 46 H 4.215605 4.653037 5.478071 2.613221 5.170095 47 H 3.470056 4.394506 6.577948 3.936960 5.960058 48 H 4.611209 3.475398 4.884444 3.350823 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409199 6.406656 0.000000 9 N 9.158902 11.224287 7.634765 0.000000 10 C 1.321493 1.358091 5.699089 9.908373 0.000000 11 C 2.204736 1.319930 5.655026 11.321279 2.084722 12 C 2.427756 3.601762 3.378362 10.062844 3.467303 13 C 3.305710 4.411512 2.978558 10.030029 4.294133 14 C 4.601687 5.898794 2.479991 10.056643 5.722391 15 C 5.736604 6.932294 3.173281 10.363462 6.779834 16 C 4.681178 6.415655 1.303872 8.895480 5.954644 17 C 5.979724 8.013060 2.306442 7.761700 7.296529 18 C 5.196128 7.335227 1.378391 6.864400 6.497909 19 C 8.220257 10.347204 6.488971 1.162684 9.055875 20 C 5.585037 7.826858 2.462587 5.394849 6.797288 21 C 6.485879 8.745995 3.731881 4.832666 7.653296 22 C 7.216308 9.466114 4.877222 3.510044 8.270864 23 C 7.158994 9.356808 5.091052 2.592507 8.116362 24 C 6.348119 8.498140 4.251776 3.513083 7.307177 25 C 5.511228 7.695646 2.870733 4.835947 6.608172 26 C 4.061640 4.396074 4.436531 11.371200 4.692271 27 C 4.445005 4.492913 5.196914 11.546142 4.820959 28 C 5.540767 5.088468 6.546515 12.862523 5.686706 29 C 6.233796 5.569520 7.218165 13.948922 6.370595 30 C 5.967478 5.487222 6.696534 13.814735 6.273235 31 C 4.950140 4.922772 5.370144 12.591614 5.485170 32 H 2.100013 2.149920 6.310247 9.592440 1.081600 33 H 3.233526 2.147043 6.159778 12.272501 3.144870 34 H 3.195930 4.960890 1.948204 8.181629 4.320562 35 H 5.083249 6.149408 3.323126 10.952240 6.148005 36 H 6.845898 8.901813 3.349730 7.715267 8.146589 37 H 6.841852 9.064249 4.071623 5.636330 8.036771 38 H 8.041146 10.273541 5.836197 3.489287 9.063574 39 H 6.622060 8.649312 4.892456 3.495361 7.457984 40 H 5.113515 7.185401 2.522712 5.651199 6.186808 41 H 4.224862 4.530430 4.941352 10.740951 4.604356 42 H 7.184549 6.300253 8.291609 14.951843 7.201569 43 H 6.762871 6.169270 7.455339 14.724566 7.046102 44 H 3.255140 3.966814 4.099966 10.999721 4.117017 45 H 2.502612 4.183027 2.764892 9.243783 3.735769 46 H 5.630403 6.945446 2.992445 9.638459 6.652169 47 H 6.629849 7.923923 3.467635 10.533794 7.737182 48 H 6.094499 6.953715 4.181379 11.328584 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447449 2.969360 2.523795 1.504032 2.481515 17 C 7.206109 4.787720 4.820763 3.915363 4.675134 18 C 6.660406 4.388105 4.276862 3.672044 4.348350 19 C 10.358151 8.983851 8.944984 8.925043 9.262474 20 C 7.370164 5.371391 5.292235 4.935461 5.478761 21 C 8.355660 6.411096 6.535351 6.147804 6.770606 22 C 9.234073 7.494146 7.604154 7.346411 7.885151 23 C 9.239035 7.691956 7.643394 7.547169 7.933287 24 C 8.354983 6.849459 6.613059 6.601595 6.869307 25 C 7.379459 5.649031 5.356407 5.239242 5.559563 26 C 3.316251 2.517184 1.524913 2.537655 2.999819 27 C 3.716690 3.582795 2.533334 3.623905 3.667922 28 C 4.391823 4.724889 3.809145 4.772098 4.662095 29 C 4.720397 5.084929 4.352898 5.125934 5.100757 30 C 4.405554 4.397897 3.851229 4.424035 4.641582 31 C 3.710744 3.113914 2.564684 3.126539 3.619520 32 H 3.128936 4.453168 5.221413 6.623564 7.629425 33 H 1.081168 2.865433 3.577864 4.880653 5.914855 34 H 4.332831 2.645468 1.924002 2.496191 3.096283 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126091 5.746117 5.880054 4.951642 5.674283 37 H 8.595788 6.557847 6.822943 6.312858 7.049845 38 H 10.069803 8.353961 8.565248 8.278080 8.865378 39 H 8.606107 7.310062 6.956957 7.078416 7.210556 40 H 6.832001 5.162955 4.640539 4.613816 4.785054 41 H 3.981560 3.819018 2.722644 3.864014 3.820949 42 H 5.553792 6.132876 5.436723 6.177138 6.065352 43 H 5.064016 5.079076 4.700319 5.098261 5.354073 44 H 2.736724 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171982 46 H 6.057201 4.220067 2.781304 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173404 1.093227 48 H 5.880572 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613043 5.701733 0.000000 20 C 3.596856 2.536035 1.469685 4.232172 0.000000 21 C 4.722974 3.030867 2.503319 3.718858 1.402549 22 C 5.979248 4.408027 3.774829 2.452904 2.424598 23 C 6.328364 5.208415 4.271927 1.429825 2.802350 24 C 5.543669 4.943060 3.763991 2.454114 2.424422 25 C 4.159892 3.762591 2.486173 3.720731 1.401893 26 C 3.865471 6.248571 5.763377 10.314049 6.775110 27 C 4.875676 7.243436 6.564565 10.553804 7.385978 28 C 6.130566 8.535673 7.917334 11.890653 8.766155 29 C 6.579041 8.991062 8.560672 12.937355 9.560425 30 C 5.872800 8.217208 7.969610 12.752475 9.104711 31 C 4.530561 6.854919 6.616143 11.508975 7.774886 32 H 6.732518 7.881516 6.995817 8.833106 7.081974 33 H 5.738246 7.638334 7.222416 11.280726 8.078411 34 H 2.456343 4.208241 3.193655 7.119448 3.801506 35 H 2.118839 4.260536 4.331867 9.807009 5.702869 36 H 3.493120 1.080434 2.214514 6.606816 2.938859 37 H 4.829099 2.744588 2.729525 4.584514 2.162162 38 H 6.868000 5.073081 4.649780 2.672766 3.408478 39 H 6.186004 5.882192 4.633842 2.675367 3.408082 40 H 3.779255 4.031223 2.684855 4.595676 2.150788 41 H 4.893434 7.143100 6.287795 9.791639 6.922747 42 H 7.643647 10.057950 9.637379 13.955930 10.631109 43 H 6.516697 8.774829 8.669031 13.644152 9.878809 44 H 3.395150 5.153386 5.022549 9.905006 6.144470 45 H 2.546485 3.916807 3.536386 8.150670 4.488619 46 H 2.767613 4.804071 4.193194 8.574706 5.087854 47 H 2.691681 4.484066 4.393338 9.424770 5.576538 48 H 3.436136 5.708141 5.405114 10.243423 6.527937 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045148 9.089748 9.051072 7.944740 6.731743 27 C 8.715161 9.626748 9.389007 8.169833 7.081997 28 C 10.098568 11.010812 10.749376 9.508519 8.444356 29 C 10.856287 11.868264 11.733480 10.547258 9.401743 30 C 10.335043 11.446594 11.474309 10.382441 9.148583 31 C 8.979843 10.114792 10.203102 9.163122 7.898161 32 H 7.841840 8.290690 8.035491 7.285952 6.779395 33 H 9.094868 10.055965 10.113099 9.207880 8.153693 34 H 5.126648 6.019114 5.867292 4.751541 3.563601 35 H 6.803739 8.074429 8.405832 7.547945 6.172316 36 H 2.933468 4.253042 5.274661 5.284454 4.287815 37 H 1.085300 2.133738 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157321 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395488 3.873037 3.396339 2.144220 1.084207 41 H 8.269453 9.066419 8.697488 7.426839 6.440275 42 H 11.933882 12.934998 12.771595 11.564879 10.440957 43 H 11.062562 12.226352 12.337337 11.291428 10.024902 44 H 7.106674 8.266969 8.584604 7.808131 6.570830 45 H 5.425606 6.531699 6.839272 6.122427 4.929003 46 H 6.445986 7.431463 7.308728 6.148464 4.918971 47 H 6.776851 7.930185 8.081796 7.112806 5.802221 48 H 7.834092 8.936228 8.936454 7.821912 6.540027 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668385 5.665717 6.508005 7.280128 7.282967 33 H 3.139220 3.621665 4.036808 4.063083 3.627602 34 H 3.197135 3.610217 4.995925 5.879098 5.637520 35 H 2.761914 4.040594 4.998672 5.053844 4.100500 36 H 7.302261 8.319312 9.606209 10.030540 9.211755 37 H 8.342924 9.153873 10.523912 11.167599 10.522002 38 H 10.066892 10.649217 12.035396 12.863361 12.395655 39 H 8.171867 8.212911 9.498076 10.629478 10.606076 40 H 5.914369 6.148744 7.488434 8.494781 8.333422 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492440 5.717571 6.137522 5.430521 46 H 3.323262 3.655690 4.738544 5.443701 5.226115 47 H 4.009954 4.730026 5.643917 5.965028 5.411109 48 H 2.667388 3.193270 3.931819 4.240535 3.853222 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951168 4.913301 0.000000 35 H 2.828818 7.122946 4.811887 3.496324 0.000000 36 H 7.851840 8.679572 8.565738 5.249578 5.203898 37 H 9.143943 8.290031 9.273666 5.652670 6.815323 38 H 11.048073 9.038394 10.897472 7.041322 8.943665 39 H 9.463285 7.351497 9.479744 5.038479 8.087399 40 H 7.142046 6.430331 7.563231 2.781815 5.629940 41 H 3.369128 5.308140 4.159721 3.167094 4.521331 42 H 3.390762 8.069716 4.830287 6.932729 6.061384 43 H 2.135737 8.075733 4.155199 6.558952 4.571774 44 H 2.797205 5.152400 2.705772 3.635790 2.575764 45 H 4.102272 4.582245 3.800277 2.549815 3.015030 46 H 4.249159 7.395442 6.230511 2.672566 3.062344 47 H 4.431902 8.581352 6.845223 3.908540 2.517636 48 H 3.069271 7.893226 5.738729 3.764931 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316951 0.000000 38 H 4.715524 2.459454 0.000000 39 H 6.298296 4.957897 4.302202 0.000000 40 H 4.757963 4.298370 4.957753 2.475317 0.000000 41 H 8.220112 8.819116 10.110508 7.368265 5.462714 42 H 11.093421 12.250897 13.935334 11.605970 9.513773 43 H 9.719752 11.166045 13.144061 11.567515 9.251512 44 H 6.045277 7.113633 9.073892 8.324976 6.127869 45 H 4.822925 5.519258 7.348731 6.698073 4.618081 46 H 5.815400 6.883749 8.458295 6.373389 4.036134 47 H 5.374384 6.967052 8.861949 7.529266 5.141421 48 H 6.704198 8.114512 9.926689 8.087088 5.700486 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496660 6.399368 6.061003 4.768274 4.400706 47 H 4.899457 6.879765 5.990690 4.923654 4.818292 48 H 3.557226 5.138033 4.550285 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303385 0.0722007 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824348685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000026 -0.000026 0.000033 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. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2873 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2796 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 -0.000000968 -0.000000818 2 9 0.000000036 -0.000000214 -0.000000225 3 9 0.000000958 0.000001283 0.000000523 4 8 0.000000256 0.000000356 0.000000114 5 7 -0.000000601 0.000000360 0.000000511 6 7 -0.000000602 0.000000342 0.000000570 7 7 -0.000000838 0.000000754 0.000001114 8 7 0.000000036 -0.000000304 -0.000000325 9 7 -0.000000397 -0.000000044 0.000000047 10 6 -0.000000853 0.000000585 0.000001138 11 6 -0.000000555 0.000000340 0.000000784 12 6 -0.000000467 -0.000000184 0.000000211 13 6 0.000000208 0.000000292 -0.000000040 14 6 0.000000186 -0.000000387 -0.000000269 15 6 0.000000823 -0.000000124 -0.000000498 16 6 -0.000000046 -0.000000465 -0.000000589 17 6 -0.000000427 -0.000000903 -0.000000642 18 6 -0.000000095 -0.000000644 -0.000000626 19 6 -0.000000358 -0.000000114 -0.000000087 20 6 -0.000000110 -0.000000551 -0.000000123 21 6 -0.000000422 -0.000000762 -0.000000345 22 6 -0.000000222 -0.000000724 -0.000000378 23 6 -0.000000342 -0.000000249 -0.000000067 24 6 -0.000000004 -0.000000082 0.000000130 25 6 0.000000186 -0.000000223 -0.000000137 26 6 0.000000275 0.000000313 0.000000138 27 6 0.000000597 0.000000699 0.000000232 28 6 0.000000701 0.000000865 0.000000488 29 6 0.000000627 0.000000795 0.000000233 30 6 0.000000442 0.000000368 0.000000054 31 6 0.000000185 0.000000190 0.000000099 32 1 -0.000000954 0.000000824 0.000001218 33 1 -0.000000601 0.000000401 0.000000653 34 1 0.000000139 0.000000156 0.000000100 35 1 0.000000151 -0.000000441 -0.000000473 36 1 -0.000000327 -0.000001257 -0.000000837 37 1 -0.000000628 -0.000000975 -0.000000530 38 1 -0.000000688 -0.000000813 -0.000000357 39 1 0.000000164 0.000000233 0.000000096 40 1 0.000000250 0.000000034 -0.000000155 41 1 0.000000597 0.000000839 0.000000367 42 1 0.000000784 0.000000926 0.000000351 43 1 0.000000343 0.000000243 -0.000000002 44 1 -0.000000495 -0.000000214 0.000000062 45 1 -0.000000530 -0.000000234 0.000000129 46 1 0.000000837 0.000000056 -0.000000480 47 1 0.000000860 -0.000000387 -0.000000839 48 1 0.000000911 0.000000006 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000065 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 57 DE= 9.55D-12 DEPred=-3.69D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00275 0.00305 0.00339 0.00765 Eigenvalues --- 0.00958 0.01113 0.01291 0.01446 0.01620 Eigenvalues --- 0.01794 0.01875 0.02001 0.02050 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02181 Eigenvalues --- 0.02187 0.02203 0.02205 0.02216 0.02229 Eigenvalues --- 0.02233 0.02255 0.02263 0.02293 0.02306 Eigenvalues --- 0.02359 0.02481 0.02527 0.03126 0.04152 Eigenvalues --- 0.04330 0.04615 0.04864 0.05102 0.05387 Eigenvalues --- 0.05521 0.05616 0.05970 0.06494 0.06577 Eigenvalues --- 0.07073 0.08234 0.08449 0.09485 0.12705 Eigenvalues --- 0.14901 0.15371 0.15750 0.15907 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16012 0.16025 0.16191 0.16860 0.17872 Eigenvalues --- 0.19018 0.19114 0.20630 0.21793 0.22047 Eigenvalues --- 0.22408 0.22958 0.23220 0.23466 0.23674 Eigenvalues --- 0.24062 0.24523 0.24770 0.24935 0.24995 Eigenvalues --- 0.25003 0.25140 0.25733 0.25794 0.26415 Eigenvalues --- 0.27099 0.28892 0.29341 0.29781 0.30143 Eigenvalues --- 0.32109 0.33467 0.34136 0.34435 0.34495 Eigenvalues --- 0.34578 0.34695 0.34760 0.34803 0.35356 Eigenvalues --- 0.35413 0.35434 0.35461 0.35477 0.35570 Eigenvalues --- 0.35667 0.35908 0.35959 0.36199 0.36528 Eigenvalues --- 0.38045 0.39710 0.41130 0.42097 0.42345 Eigenvalues --- 0.42958 0.43189 0.45401 0.45575 0.46097 Eigenvalues --- 0.46609 0.46802 0.46855 0.47181 0.47679 Eigenvalues --- 0.47779 0.48107 0.49331 0.51346 0.52119 Eigenvalues --- 0.52692 0.53430 0.54089 0.56007 0.59058 Eigenvalues --- 0.63570 0.66066 1.26831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-9.50160765D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41577 0.58423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004031 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 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-0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D98 -3.13439 0.00000 -0.00000 -0.00000 -0.00000 -3.13439 D99 3.13846 -0.00000 -0.00000 0.00000 -0.00000 3.13846 D100 0.00432 0.00000 -0.00000 0.00000 -0.00000 0.00432 D101 -3.12636 0.00000 0.00000 -0.00000 0.00000 -3.12636 D102 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 -0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 -0.00000 0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D121 3.13892 0.00000 -0.00000 0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.233688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975958 6.687832 2 9 0 -2.023073 10.801314 2.789515 3 9 0 2.366675 9.389048 -0.064358 4 8 0 1.086726 8.436991 4.451642 5 7 0 1.114475 11.198074 5.101789 6 7 0 2.091497 10.926230 5.993000 7 7 0 2.730213 12.591035 4.598074 8 7 0 -0.482872 7.381293 6.490173 9 7 0 3.758081 4.204127 11.986496 10 6 0 3.034044 11.786225 5.648968 11 6 0 1.514404 12.187876 4.279503 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352041 7.106942 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180349 7.281625 8.048477 18 6 0 -0.859630 7.036327 7.770413 19 6 0 2.978133 4.688869 11.273377 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105086 6.381590 10.065753 22 6 0 0.823498 5.805740 10.917168 23 6 0 2.016632 5.283167 10.397749 24 6 0 2.264238 5.348894 9.020069 25 6 0 1.326474 5.924117 8.176601 26 6 0 0.056268 9.652058 2.717140 27 6 0 1.174310 9.306643 1.956443 28 6 0 1.280403 9.737405 0.642398 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866135 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973745 11.838080 6.182007 33 1 0 0.894731 12.578358 3.484233 34 1 0 0.938635 8.021951 5.322106 35 1 0 -2.212218 8.961760 4.133341 36 1 0 -2.730401 7.073618 8.954851 37 1 0 -1.012238 6.804140 10.485758 38 1 0 0.637296 5.764838 11.985028 39 1 0 3.188323 4.946623 8.618765 40 1 0 1.513941 5.969533 7.109691 41 1 0 1.956503 8.704826 2.401814 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470838 0.359341 44 1 0 -0.937207 11.094421 4.812067 45 1 0 -0.271815 10.114799 6.132281 46 1 0 -0.462539 6.499243 3.630764 47 1 0 -2.238539 6.494189 3.634458 48 1 0 -1.357618 7.412363 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432460 3.917682 5.615128 2.836731 0.000000 6 N 5.892391 5.216091 6.255417 3.095425 1.350085 7 N 7.619862 5.391448 5.667730 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364281 9 N 9.351798 12.709409 13.192517 9.045844 10.163816 10 C 7.179459 5.892449 6.231688 4.054997 2.080883 11 C 6.601102 4.081220 5.237264 3.779111 1.347518 12 C 4.085587 3.020716 5.826395 2.423343 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718242 3.812574 5.602845 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253720 17 C 1.715735 6.330058 9.535972 4.994585 5.905710 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192199 11.590943 12.288605 8.010112 9.161412 20 C 3.984201 7.639253 9.498605 4.775619 6.034152 21 C 4.702319 8.726756 10.852353 6.096173 7.023303 22 C 6.076495 9.955776 11.653987 6.985399 7.936030 23 C 6.767348 10.230073 11.244397 6.794668 7.990445 24 C 6.296806 9.323611 9.942845 5.638564 7.133568 25 C 4.981338 8.001701 9.000066 4.499704 6.108522 26 C 5.261463 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917097 2.344368 3.608288 4.794485 4.743186 31 C 5.596699 1.356071 4.067210 3.683607 3.709829 32 H 7.954263 6.967476 6.899095 4.785024 3.122805 33 H 6.805594 3.486273 4.993077 4.257190 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226517 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829370 37 H 4.426879 8.731056 11.375577 6.594119 7.267509 38 H 6.775035 10.816705 12.700920 8.005891 8.782183 39 H 7.122249 9.768122 9.788099 5.827889 7.466633 40 H 4.922785 7.383800 7.992948 3.651860 5.615059 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867643 4.506202 2.593014 5.986459 6.146332 43 H 7.354621 2.554323 4.508660 5.764023 5.476172 44 H 4.164290 2.314246 6.132166 3.359784 2.074627 45 H 3.481092 3.835660 6.773971 2.735913 2.038921 46 H 4.215621 4.653040 5.478079 2.613222 5.170096 47 H 3.470085 4.394506 6.577952 3.936960 5.960058 48 H 4.611225 3.475402 4.884446 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406666 0.000000 9 N 9.158939 11.224327 7.634765 0.000000 10 C 1.321493 1.358091 5.699101 9.908416 0.000000 11 C 2.204736 1.319930 5.655035 11.321311 2.084722 12 C 2.427756 3.601762 3.378370 10.062865 3.467303 13 C 3.305711 4.411514 2.978561 10.030037 4.294135 14 C 4.601689 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363445 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979699 8.013035 2.306442 7.761697 7.296503 18 C 5.196122 7.335222 1.378391 6.864399 6.497904 19 C 8.220290 10.347239 6.488971 1.162684 9.055913 20 C 5.585044 7.826864 2.462587 5.394848 6.797295 21 C 6.485834 8.745950 3.731877 4.832666 7.653248 22 C 7.216278 9.466083 4.877218 3.510044 8.270831 23 C 7.159020 9.356835 5.091051 2.592507 8.116391 24 C 6.348201 8.498222 4.251780 3.513082 7.307267 25 C 5.511307 7.695722 2.870738 4.835946 6.608255 26 C 4.061642 4.396076 4.436533 11.371207 4.692274 27 C 4.445006 4.492914 5.196915 11.546147 4.820962 28 C 5.540768 5.088470 6.546516 12.862527 5.686709 29 C 6.233797 5.569522 7.218165 13.948928 6.370597 30 C 5.967479 5.487223 6.696535 13.814742 6.273238 31 C 4.950141 4.922773 5.370146 12.591621 5.485172 32 H 2.100013 2.149920 6.310259 9.592490 1.081600 33 H 3.233526 2.147043 6.159785 12.272530 3.144870 34 H 3.195938 4.960897 1.948206 8.181635 4.320571 35 H 5.083250 6.149410 3.323127 10.952241 6.148007 36 H 6.845866 8.901781 3.349730 7.715261 8.146555 37 H 6.841759 9.064155 4.071614 5.636331 8.036672 38 H 8.041086 10.273478 5.836192 3.489287 9.063507 39 H 6.622187 8.649443 4.892463 3.495360 7.458126 40 H 5.113650 7.185529 2.522723 5.651199 6.186948 41 H 4.224863 4.530431 4.941353 10.740954 4.604358 42 H 7.184550 6.300254 8.291609 14.951848 7.201572 43 H 6.762873 6.169272 7.455340 14.724574 7.046104 44 H 3.255140 3.966814 4.099973 10.999742 4.117017 45 H 2.502611 4.183026 2.764903 9.243806 3.735768 46 H 5.630405 6.945450 2.992431 9.638436 6.652173 47 H 6.629850 7.923925 3.467625 10.533773 7.737184 48 H 6.094500 6.953718 4.181370 11.328565 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206085 4.787699 4.820755 3.915364 4.675144 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358180 8.983870 8.944991 8.925042 9.262458 20 C 7.370169 5.371395 5.292236 4.935459 5.478753 21 C 8.355621 6.411066 6.535332 6.147797 6.770607 22 C 9.234046 7.494127 7.604140 7.346406 7.885147 23 C 9.239057 7.691971 7.643400 7.547168 7.933272 24 C 8.355052 6.849507 6.613085 6.601599 6.869283 25 C 7.379524 5.649080 5.356435 5.239246 5.559540 26 C 3.316250 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667925 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623566 7.629429 33 H 1.081168 2.865433 3.577862 4.880653 5.914855 34 H 4.332836 2.645472 1.924003 2.496190 3.096276 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746093 5.880045 4.951643 5.674295 37 H 8.595705 6.557784 6.822904 6.312845 7.049853 38 H 10.069749 8.353924 8.565224 8.278071 8.865379 39 H 8.606216 7.310135 6.956999 7.078423 7.210525 40 H 6.832112 5.163038 4.640592 4.613825 4.785019 41 H 3.981558 3.819017 2.722644 3.864015 3.820952 42 H 5.553791 6.132876 5.436723 6.177139 6.065356 43 H 5.064017 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714995 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454114 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875676 7.243433 6.564563 10.553808 7.385978 28 C 6.130566 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560670 12.937360 9.560425 30 C 5.872799 8.217202 7.969607 12.752481 9.104711 31 C 4.530559 6.854912 6.616140 11.508982 7.774887 32 H 6.732516 7.881490 6.995812 8.833149 7.081982 33 H 5.738242 7.638313 7.222412 11.280752 8.078416 34 H 2.456342 4.208235 3.193653 7.119453 3.801506 35 H 2.118839 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606811 2.938856 37 H 4.829091 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186009 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395145 5.153365 5.022545 9.905024 6.144474 45 H 2.546481 3.916782 3.536381 8.150690 4.488625 46 H 2.767613 4.804080 4.193189 8.574684 5.087842 47 H 2.691683 4.484084 4.393338 9.424751 5.576531 48 H 3.436137 5.708150 5.405111 10.243406 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051077 7.944764 6.731767 27 C 8.715142 9.626733 9.389010 8.169855 7.082020 28 C 10.098549 11.010797 10.749378 9.508540 8.444377 29 C 10.856270 11.868250 11.733483 10.547279 9.401764 30 C 10.335026 11.446581 11.474313 10.382462 9.148604 31 C 8.979826 10.114779 10.203107 9.163145 7.898184 32 H 7.841788 8.290654 8.035525 7.286052 6.779485 33 H 9.094832 10.055941 10.113119 9.207941 8.153751 34 H 5.126629 6.019100 5.867296 4.751567 3.563632 35 H 6.803734 8.074425 8.405833 7.547952 6.172323 36 H 2.933476 4.253046 5.274656 5.284444 4.287804 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697490 7.426862 6.440299 42 H 11.933864 12.934984 12.771598 11.564899 10.440977 43 H 11.062545 12.226340 12.337342 11.291449 10.024923 44 H 7.106646 8.266951 8.584619 7.808176 6.570874 45 H 5.425574 6.531680 6.839289 6.122478 4.929056 46 H 6.445983 7.431455 7.308708 6.148433 4.918940 47 H 6.776862 7.930189 8.081779 7.112771 5.802186 48 H 7.834090 8.936223 8.936439 7.821890 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282970 33 H 3.139218 3.621660 4.036803 4.063079 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030536 9.211749 37 H 8.342887 9.153837 10.523877 11.167565 10.521968 38 H 10.066868 10.649191 12.035370 12.863336 12.395632 39 H 8.171907 8.212950 9.498114 10.629515 10.606112 40 H 5.914415 6.148790 7.488476 8.494820 8.333461 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323268 3.655697 4.738551 5.443708 5.226122 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951178 4.913304 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851832 8.679536 8.565712 5.249571 5.203898 37 H 9.143908 8.289925 9.273590 5.652634 6.815312 38 H 11.048051 9.038320 10.897424 7.041299 8.943658 39 H 9.463323 7.351657 9.479840 5.038521 8.087410 40 H 7.142086 6.430481 7.563329 2.781880 5.629951 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069720 4.830284 6.932729 6.061383 43 H 2.135737 8.075735 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582244 3.800278 2.549820 3.015033 46 H 4.249164 7.395447 6.230513 2.672558 3.062344 47 H 4.431903 8.581355 6.845222 3.908536 2.517635 48 H 3.069275 7.893229 5.738729 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298369 4.957753 2.475319 0.000000 41 H 8.220110 8.819080 10.110481 7.368307 5.462764 42 H 11.093418 12.250862 13.935309 11.606005 9.513811 43 H 9.719745 11.166012 13.144039 11.567550 9.251548 44 H 6.045252 7.113572 9.073857 8.325044 6.127943 45 H 4.822897 5.519189 7.348693 6.698149 4.618169 46 H 5.815412 6.883755 8.458293 6.373348 4.036087 47 H 5.374407 6.967079 8.861963 7.529216 5.141363 48 H 6.704211 8.114516 9.926687 8.087060 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818292 48 H 3.557226 5.138037 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822335079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000017 0.000015 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2293 2090. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 1530. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000000993 -0.000000766 2 9 0.000000012 -0.000000202 -0.000000184 3 9 0.000000948 0.000001273 0.000000545 4 8 0.000000230 0.000000331 0.000000143 5 7 -0.000000563 0.000000214 0.000000519 6 7 -0.000000712 0.000000358 0.000000738 7 7 -0.000000813 0.000000652 0.000001088 8 7 0.000000098 -0.000000323 -0.000000434 9 7 -0.000000307 -0.000000080 0.000000115 10 6 -0.000000825 0.000000670 0.000000984 11 6 -0.000000630 0.000000506 0.000000786 12 6 -0.000000375 -0.000000052 0.000000170 13 6 0.000000087 0.000000043 -0.000000009 14 6 0.000000259 -0.000000251 -0.000000355 15 6 0.000000743 -0.000000114 -0.000000546 16 6 0.000000021 -0.000000449 -0.000000521 17 6 -0.000000351 -0.000000956 -0.000000696 18 6 -0.000000135 -0.000000624 -0.000000385 19 6 -0.000000405 -0.000000106 -0.000000092 20 6 -0.000000141 -0.000000520 -0.000000311 21 6 -0.000000463 -0.000000761 -0.000000347 22 6 -0.000000396 -0.000000701 -0.000000299 23 6 -0.000000189 -0.000000319 -0.000000075 24 6 0.000000037 -0.000000039 0.000000069 25 6 0.000000114 -0.000000154 -0.000000163 26 6 0.000000299 0.000000328 0.000000090 27 6 0.000000531 0.000000698 0.000000295 28 6 0.000000733 0.000000895 0.000000379 29 6 0.000000646 0.000000765 0.000000267 30 6 0.000000397 0.000000380 0.000000103 31 6 0.000000244 0.000000163 0.000000018 32 1 -0.000000971 0.000000779 0.000001224 33 1 -0.000000578 0.000000412 0.000000685 34 1 0.000000157 0.000000162 0.000000058 35 1 0.000000192 -0.000000447 -0.000000466 36 1 -0.000000366 -0.000001242 -0.000000846 37 1 -0.000000641 -0.000001028 -0.000000527 38 1 -0.000000704 -0.000000837 -0.000000339 39 1 0.000000185 0.000000262 0.000000091 40 1 0.000000271 0.000000060 -0.000000138 41 1 0.000000597 0.000000825 0.000000366 42 1 0.000000792 0.000000930 0.000000337 43 1 0.000000352 0.000000244 0.000000005 44 1 -0.000000497 -0.000000211 0.000000096 45 1 -0.000000530 -0.000000243 0.000000120 46 1 0.000000885 0.000000054 -0.000000453 47 1 0.000000895 -0.000000361 -0.000000830 48 1 0.000000914 0.000000012 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000019 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 58 DE= 3.41D-11 DEPred=-4.23D-11 R=-8.06D-01 Trust test=-8.06D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00235 0.00249 0.00306 0.00332 0.00773 Eigenvalues --- 0.00959 0.01119 0.01323 0.01459 0.01622 Eigenvalues --- 0.01794 0.01875 0.01998 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02188 0.02203 0.02205 0.02217 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02302 Eigenvalues --- 0.02359 0.02484 0.02533 0.03125 0.04153 Eigenvalues --- 0.04361 0.04611 0.04856 0.05102 0.05395 Eigenvalues --- 0.05515 0.05616 0.05971 0.06495 0.06576 Eigenvalues --- 0.07055 0.08255 0.08472 0.09527 0.12715 Eigenvalues --- 0.14706 0.15533 0.15760 0.15912 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16012 0.16027 0.16190 0.16775 0.17916 Eigenvalues --- 0.19013 0.19268 0.20653 0.21937 0.22051 Eigenvalues --- 0.22401 0.22956 0.23218 0.23490 0.23658 Eigenvalues --- 0.24073 0.24541 0.24767 0.24943 0.24995 Eigenvalues --- 0.25005 0.25161 0.25745 0.25809 0.26573 Eigenvalues --- 0.27106 0.28889 0.29339 0.29802 0.30166 Eigenvalues --- 0.32167 0.33470 0.34127 0.34439 0.34490 Eigenvalues --- 0.34577 0.34693 0.34769 0.34815 0.35356 Eigenvalues --- 0.35415 0.35439 0.35463 0.35480 0.35570 Eigenvalues --- 0.35669 0.35911 0.35959 0.36199 0.36532 Eigenvalues --- 0.38170 0.39783 0.41134 0.42097 0.42352 Eigenvalues --- 0.42977 0.43307 0.45401 0.45693 0.46104 Eigenvalues --- 0.46591 0.46801 0.46853 0.47225 0.47663 Eigenvalues --- 0.47779 0.48110 0.49363 0.51329 0.52158 Eigenvalues --- 0.52811 0.53424 0.54081 0.56074 0.59120 Eigenvalues --- 0.63599 0.66124 1.26804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.79222464D-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= 2.34585624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000621 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 -0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 -0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 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A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 -0.00000 0.00000 -0.00000 -0.00000 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23065 0.00000 0.00000 -0.00000 -0.00000 1.23065 D6 -0.87695 -0.00000 0.00000 -0.00000 -0.00000 -0.87695 D7 -2.97333 -0.00000 0.00000 -0.00000 -0.00000 -2.97333 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.086391D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975955 6.687831 2 9 0 -2.023072 10.801316 2.789516 3 9 0 2.366673 9.389046 -0.064359 4 8 0 1.086725 8.436989 4.451641 5 7 0 1.114478 11.198072 5.101788 6 7 0 2.091500 10.926226 5.992998 7 7 0 2.730217 12.591030 4.598072 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758084 4.204135 11.986497 10 6 0 3.034048 11.786219 5.648965 11 6 0 1.514407 12.187874 4.279503 12 6 0 -0.113711 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347737 8.334940 4.370522 15 6 0 -1.352045 7.106944 3.450613 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180351 7.281622 8.048476 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978135 4.688875 11.273377 20 6 0 0.127337 6.443667 8.683990 21 6 0 -0.105092 6.381581 10.065752 22 6 0 0.823494 5.805733 10.917167 23 6 0 2.016633 5.283170 10.397749 24 6 0 2.264243 5.348907 9.020071 25 6 0 1.326478 5.924128 8.176603 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280402 9.737404 0.642398 29 6 0 0.304993 10.513590 0.034951 30 6 0 -0.814915 10.866137 0.781479 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973751 11.838073 6.182003 33 1 0 0.894734 12.578357 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961762 4.133342 36 1 0 -2.730404 7.073613 8.954850 37 1 0 -1.012248 6.804123 10.485757 38 1 0 0.637288 5.764823 11.985026 39 1 0 3.188332 4.946644 8.618767 40 1 0 1.513949 5.969551 7.109694 41 1 0 1.956501 8.704823 2.401814 42 1 0 0.423441 10.832040 -0.994594 43 1 0 -1.610087 11.470841 0.359342 44 1 0 -0.937204 11.094421 4.812068 45 1 0 -0.271813 10.114798 6.132281 46 1 0 -0.462543 6.499244 3.630763 47 1 0 -2.238543 6.494191 3.634458 48 1 0 -1.357622 7.412365 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789461 0.000000 5 N 5.432464 3.917682 5.615127 2.836731 0.000000 6 N 5.892396 5.216091 6.255415 3.095425 1.350085 7 N 7.619866 5.391448 5.667728 4.469740 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364279 9 N 9.351799 12.709407 13.192515 9.045842 10.163810 10 C 7.179464 5.892448 6.231686 4.054997 2.080882 11 C 6.601106 4.081220 5.237264 3.779112 1.347518 12 C 4.085591 3.020717 5.826395 2.423343 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718240 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253720 17 C 1.715735 6.330059 9.535972 4.994585 5.905713 18 C 2.544209 6.351226 8.793633 4.094435 5.323419 19 C 8.192200 11.590941 12.288603 8.010111 9.161407 20 C 3.984201 7.639253 9.498605 4.775619 6.034151 21 C 4.702319 8.726759 10.852356 6.096176 7.023309 22 C 6.076496 9.955777 11.653989 6.985401 7.936033 23 C 6.767349 10.230071 11.244396 6.794667 7.990441 24 C 6.296806 9.323607 9.942841 5.638559 7.133557 25 C 4.981338 8.001697 9.000062 4.499699 6.108512 26 C 5.261464 2.376907 3.625450 2.355150 3.032576 27 C 6.423565 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833951 3.618052 2.350530 4.942726 5.176545 30 C 6.917098 2.344368 3.608288 4.794485 4.743186 31 C 5.596701 1.356071 4.067210 3.683607 3.709829 32 H 7.954268 6.967475 6.899092 4.785023 3.122804 33 H 6.805598 3.486273 4.993078 4.257191 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829375 37 H 4.426879 8.731062 11.375583 6.594125 7.267521 38 H 6.775035 10.816708 12.700923 8.005894 8.782190 39 H 7.122250 9.768116 9.788092 5.827881 7.466617 40 H 4.922786 7.383794 7.992942 3.651850 5.615042 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146331 43 H 7.354623 2.554323 4.508660 5.764023 5.476171 44 H 4.164294 2.314246 6.132166 3.359784 2.074627 45 H 3.481097 3.835661 6.773970 2.735913 2.038921 46 H 4.215618 4.653040 5.478079 2.613222 5.170096 47 H 3.470081 4.394506 6.577952 3.936960 5.960058 48 H 4.611223 3.475401 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409209 6.406664 0.000000 9 N 9.158932 11.224320 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908408 0.000000 11 C 2.204736 1.319930 5.655033 11.321305 2.084722 12 C 2.427756 3.601762 3.378369 10.062860 3.467303 13 C 3.305711 4.411514 2.978561 10.030035 4.294135 14 C 4.601689 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932296 3.173272 10.363447 6.779837 16 C 4.681176 6.415653 1.303872 8.895480 5.954643 17 C 5.979703 8.013039 2.306442 7.761698 7.296507 18 C 5.196123 7.335223 1.378391 6.864399 6.497905 19 C 8.220284 10.347233 6.488971 1.162684 9.055906 20 C 5.585043 7.826863 2.462587 5.394848 6.797294 21 C 6.485841 8.745957 3.731878 4.832666 7.653255 22 C 7.216282 9.466088 4.877219 3.510043 8.270835 23 C 7.159016 9.356830 5.091051 2.592506 8.116386 24 C 6.348188 8.498209 4.251780 3.513082 7.307253 25 C 5.511295 7.695710 2.870737 4.835946 6.608242 26 C 4.061641 4.396075 4.436532 11.371204 4.692273 27 C 4.445005 4.492913 5.196915 11.546145 4.820960 28 C 5.540767 5.088468 6.546516 12.862525 5.686707 29 C 6.233796 5.569520 7.218165 13.948926 6.370596 30 C 5.967478 5.487222 6.696535 13.814739 6.273236 31 C 4.950140 4.922773 5.370145 12.591619 5.485171 32 H 2.100013 2.149920 6.310257 9.592480 1.081600 33 H 3.233526 2.147043 6.159784 12.272524 3.144870 34 H 3.195938 4.960897 1.948205 8.181633 4.320570 35 H 5.083250 6.149409 3.323126 10.952241 6.148007 36 H 6.845871 8.901786 3.349730 7.715262 8.146560 37 H 6.841773 9.064170 4.071615 5.636331 8.036688 38 H 8.041095 10.273487 5.836193 3.489286 9.063517 39 H 6.622167 8.649422 4.892462 3.495360 7.458104 40 H 5.113629 7.185509 2.522721 5.651199 6.186926 41 H 4.224862 4.530430 4.941352 10.740952 4.604357 42 H 7.184549 6.300252 8.291609 14.951846 7.201570 43 H 6.762872 6.169271 7.455340 14.724571 7.046103 44 H 3.255140 3.966814 4.099972 10.999737 4.117017 45 H 2.502611 4.183026 2.764901 9.243801 3.735768 46 H 5.630405 6.945450 2.992433 9.638439 6.652173 47 H 6.629850 7.923924 3.467627 10.533777 7.737184 48 H 6.094500 6.953717 4.181371 11.328568 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206089 4.787702 4.820756 3.915364 4.675142 18 C 6.660402 4.388101 4.276860 3.672043 4.348348 19 C 10.358174 8.983866 8.944989 8.925041 9.262460 20 C 7.370168 5.371394 5.292236 4.935460 5.478754 21 C 8.355627 6.411071 6.535335 6.147798 6.770607 22 C 9.234050 7.494129 7.604142 7.346407 7.885148 23 C 9.239053 7.691968 7.643399 7.547168 7.933274 24 C 8.355041 6.849498 6.613081 6.601598 6.869287 25 C 7.379514 5.649072 5.356430 5.239245 5.559544 26 C 3.316250 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720395 5.084929 4.352898 5.125935 5.100761 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332835 2.645472 1.924003 2.496190 3.096277 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126066 5.746096 5.880046 4.951643 5.674294 37 H 8.595717 6.557794 6.822910 6.312848 7.049852 38 H 10.069757 8.353929 8.565227 8.278073 8.865379 39 H 8.606198 7.310122 6.956992 7.078422 7.210530 40 H 6.832095 5.163025 4.640583 4.613824 4.785024 41 H 3.981558 3.819017 2.722644 3.864015 3.820952 42 H 5.553790 6.132876 5.436723 6.177139 6.065356 43 H 5.064016 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130566 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732517 7.881494 6.995813 8.833141 7.081981 33 H 5.738242 7.638316 7.222412 11.280747 8.078415 34 H 2.456342 4.208236 3.193653 7.119451 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829093 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516695 8.774824 8.669029 13.644156 9.878810 44 H 3.395146 5.153367 5.022545 9.905020 6.144473 45 H 2.546482 3.916786 3.536381 8.150685 4.488623 46 H 2.767613 4.804079 4.193189 8.574687 5.087844 47 H 2.691683 4.484082 4.393339 9.424754 5.576533 48 H 3.436137 5.708149 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045132 9.089736 9.051075 7.944760 6.731763 27 C 8.715144 9.626734 9.389009 8.169851 7.082016 28 C 10.098552 11.010799 10.749377 9.508536 8.444373 29 C 10.856272 11.868252 11.733482 10.547275 9.401761 30 C 10.335029 11.446583 11.474312 10.382459 9.148600 31 C 8.979829 10.114781 10.203106 9.163141 7.898180 32 H 7.841796 8.290659 8.035520 7.286036 6.779471 33 H 9.094838 10.055944 10.113115 9.207931 8.153742 34 H 5.126632 6.019102 5.867295 4.751562 3.563626 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933475 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269436 9.066404 8.697489 7.426858 6.440294 42 H 11.933867 12.934986 12.771597 11.564896 10.440973 43 H 11.062548 12.226342 12.337341 11.291445 10.024919 44 H 7.106650 8.266953 8.584616 7.808168 6.570867 45 H 5.425578 6.531682 6.839285 6.122469 4.929047 46 H 6.445984 7.431456 7.308711 6.148437 4.918945 47 H 6.776860 7.930189 8.081782 7.112776 5.802192 48 H 7.834091 8.936223 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508007 7.280130 7.282969 33 H 3.139218 3.621661 4.036804 4.063079 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302256 8.319309 9.606206 10.030537 9.211750 37 H 8.342893 9.153842 10.523882 11.167570 10.521973 38 H 10.066871 10.649195 12.035373 12.863340 12.395635 39 H 8.171900 8.212943 9.498107 10.629508 10.606106 40 H 5.914408 6.148782 7.488469 8.494813 8.333455 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738551 5.443708 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667389 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951177 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851833 8.679542 8.565715 5.249572 5.203898 37 H 9.143914 8.289942 9.273602 5.652639 6.815314 38 H 11.048054 9.038331 10.897430 7.041302 8.943660 39 H 9.463316 7.351632 9.479824 5.038514 8.087408 40 H 7.142080 6.430458 7.563313 2.781869 5.629949 41 H 3.369128 5.308143 4.159717 3.167093 4.521331 42 H 3.390762 8.069718 4.830283 6.932729 6.061383 43 H 2.135737 8.075734 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635793 2.575765 45 H 4.102273 4.582244 3.800278 2.549819 3.015033 46 H 4.249163 7.395446 6.230513 2.672559 3.062344 47 H 4.431903 8.581355 6.845222 3.908536 2.517635 48 H 3.069274 7.893228 5.738729 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819086 10.110484 7.368299 5.462756 42 H 11.093418 12.250868 13.935313 11.605999 9.513805 43 H 9.719746 11.166017 13.144042 11.567544 9.251542 44 H 6.045255 7.113581 9.073862 8.325033 6.127931 45 H 4.822900 5.519200 7.348698 6.698136 4.618155 46 H 5.815410 6.883754 8.458293 6.373354 4.036094 47 H 5.374404 6.967076 8.861962 7.529224 5.141372 48 H 6.704209 8.114516 9.926687 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818292 48 H 3.557227 5.138037 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823227301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000002 -0.000002 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000979 -0.000000763 2 9 0.000000020 -0.000000209 -0.000000186 3 9 0.000000951 0.000001274 0.000000542 4 8 0.000000249 0.000000332 0.000000150 5 7 -0.000000593 0.000000253 0.000000577 6 7 -0.000000699 0.000000342 0.000000639 7 7 -0.000000797 0.000000704 0.000001145 8 7 0.000000098 -0.000000323 -0.000000453 9 7 -0.000000334 -0.000000085 0.000000097 10 6 -0.000000825 0.000000676 0.000001015 11 6 -0.000000624 0.000000392 0.000000743 12 6 -0.000000377 -0.000000033 0.000000185 13 6 0.000000086 0.000000060 -0.000000008 14 6 0.000000259 -0.000000274 -0.000000344 15 6 0.000000768 -0.000000113 -0.000000538 16 6 0.000000037 -0.000000491 -0.000000438 17 6 -0.000000373 -0.000000920 -0.000000719 18 6 -0.000000138 -0.000000619 -0.000000466 19 6 -0.000000563 0.000000009 -0.000000243 20 6 -0.000000126 -0.000000523 -0.000000271 21 6 -0.000000432 -0.000000755 -0.000000269 22 6 -0.000000217 -0.000000738 -0.000000377 23 6 -0.000000148 -0.000000349 0.000000003 24 6 -0.000000005 -0.000000083 0.000000247 25 6 0.000000178 -0.000000212 -0.000000191 26 6 0.000000293 0.000000339 0.000000088 27 6 0.000000546 0.000000699 0.000000293 28 6 0.000000728 0.000000894 0.000000387 29 6 0.000000639 0.000000768 0.000000260 30 6 0.000000401 0.000000375 0.000000105 31 6 0.000000234 0.000000171 0.000000021 32 1 -0.000000965 0.000000789 0.000001231 33 1 -0.000000584 0.000000416 0.000000668 34 1 0.000000153 0.000000165 0.000000064 35 1 0.000000181 -0.000000442 -0.000000470 36 1 -0.000000368 -0.000001244 -0.000000827 37 1 -0.000000639 -0.000001003 -0.000000539 38 1 -0.000000714 -0.000000806 -0.000000381 39 1 0.000000141 0.000000258 0.000000070 40 1 0.000000249 0.000000047 -0.000000140 41 1 0.000000597 0.000000830 0.000000364 42 1 0.000000791 0.000000929 0.000000338 43 1 0.000000351 0.000000240 0.000000003 44 1 -0.000000500 -0.000000221 0.000000091 45 1 -0.000000531 -0.000000244 0.000000097 46 1 0.000000870 0.000000063 -0.000000458 47 1 0.000000882 -0.000000372 -0.000000830 48 1 0.000000913 0.000000011 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000052 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 59 Trust test= 0.00D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00244 0.00289 0.00306 0.00347 0.00768 Eigenvalues --- 0.00960 0.01115 0.01305 0.01450 0.01621 Eigenvalues --- 0.01794 0.01875 0.02002 0.02051 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02187 0.02203 0.02205 0.02216 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02305 Eigenvalues --- 0.02359 0.02482 0.02529 0.03125 0.04153 Eigenvalues --- 0.04344 0.04612 0.04864 0.05101 0.05386 Eigenvalues --- 0.05518 0.05616 0.05972 0.06493 0.06573 Eigenvalues --- 0.07065 0.08238 0.08453 0.09505 0.12709 Eigenvalues --- 0.14824 0.15447 0.15750 0.15910 0.15995 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16025 0.16183 0.16843 0.17889 Eigenvalues --- 0.19015 0.19168 0.20658 0.21856 0.22048 Eigenvalues --- 0.22409 0.22956 0.23218 0.23464 0.23659 Eigenvalues --- 0.24060 0.24527 0.24762 0.24935 0.24995 Eigenvalues --- 0.25003 0.25142 0.25736 0.25800 0.26488 Eigenvalues --- 0.27082 0.28895 0.29334 0.29798 0.30146 Eigenvalues --- 0.32127 0.33464 0.34117 0.34428 0.34493 Eigenvalues --- 0.34576 0.34694 0.34768 0.34812 0.35357 Eigenvalues --- 0.35415 0.35439 0.35464 0.35478 0.35568 Eigenvalues --- 0.35668 0.35915 0.35959 0.36197 0.36516 Eigenvalues --- 0.38085 0.39703 0.41099 0.42081 0.42353 Eigenvalues --- 0.42974 0.43263 0.45400 0.45650 0.46113 Eigenvalues --- 0.46578 0.46802 0.46844 0.47202 0.47666 Eigenvalues --- 0.47754 0.48103 0.49324 0.51314 0.52143 Eigenvalues --- 0.52736 0.53427 0.54085 0.56032 0.59073 Eigenvalues --- 0.63564 0.66083 1.26832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.63396879D-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= 2.43802971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004028 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.027338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975979 6.687838 2 9 0 -2.023079 10.801299 2.789506 3 9 0 2.366691 9.389064 -0.064349 4 8 0 1.086732 8.437001 4.451647 5 7 0 1.114458 11.198085 5.101791 6 7 0 2.091478 10.926252 5.993008 7 7 0 2.730186 12.591060 4.598082 8 7 0 -0.482869 7.381283 6.490168 9 7 0 3.758070 4.204091 11.986486 10 6 0 3.034019 11.786254 5.648980 11 6 0 1.514383 12.187890 4.279505 12 6 0 -0.113724 10.439114 5.102062 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370519 15 6 0 -1.352022 7.106932 3.450614 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180338 7.281647 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978125 4.688840 11.273368 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105057 6.381638 10.065758 22 6 0 0.823524 5.805780 10.917171 23 6 0 2.016628 5.283147 10.397743 24 6 0 2.264209 5.348824 9.020057 25 6 0 1.326449 5.924056 8.176590 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956448 28 6 0 1.280414 9.737413 0.642403 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814914 10.866127 0.781473 31 6 0 -0.918334 10.434424 2.093899 32 1 0 3.973717 11.838120 6.182023 33 1 0 0.894712 12.578364 3.484231 34 1 0 0.938639 8.021956 5.322109 35 1 0 -2.212216 8.961746 4.133333 36 1 0 -2.730387 7.073649 8.954862 37 1 0 -1.012184 6.804236 10.485768 38 1 0 0.637343 5.764917 11.985036 39 1 0 3.188270 4.946507 8.618745 40 1 0 1.513895 5.969434 7.109675 41 1 0 1.956515 8.704841 2.401823 42 1 0 0.423449 10.832039 -0.994594 43 1 0 -1.610090 11.470823 0.359333 44 1 0 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6.330050 9.535971 4.994580 5.905690 18 C 2.544208 6.351224 8.793631 4.094433 5.323414 19 C 8.192197 11.590950 12.288604 8.010116 9.161435 20 C 3.984200 7.639255 9.498604 4.775618 6.034158 21 C 4.702320 8.726744 10.852337 6.096156 7.023272 22 C 6.076496 9.955767 11.653973 6.985385 7.936010 23 C 6.767347 10.230078 11.244397 6.794671 7.990464 24 C 6.296803 9.323630 9.942860 5.638586 7.133624 25 C 4.981335 8.001720 9.000082 4.499728 6.108578 26 C 5.261456 2.376907 3.625450 2.355150 3.032577 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176546 30 C 6.917090 2.344368 3.608288 4.794485 4.743186 31 C 5.596691 1.356071 4.067210 3.683607 3.709829 32 H 7.954237 6.967477 6.899100 4.785028 3.122805 33 H 6.805570 3.486274 4.993073 4.257189 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239287 10.615438 6.058718 6.829346 37 H 4.426881 8.731029 11.375548 6.594087 7.267443 38 H 6.775037 10.816689 12.700896 8.005868 8.782142 39 H 7.122246 9.768152 9.788127 5.827926 7.466720 40 H 4.922781 7.383831 7.992981 3.651912 5.615153 41 H 6.564184 4.514709 2.591990 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354614 2.554323 4.508660 5.764023 5.476172 44 H 4.164263 2.314247 6.132165 3.359783 2.074628 45 H 3.481064 3.835661 6.773970 2.735912 2.038921 46 H 4.215635 4.653042 5.478086 2.613222 5.170097 47 H 3.470110 4.394506 6.577955 3.936961 5.960059 48 H 4.611239 3.475404 4.884449 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158971 11.224362 7.634764 0.000000 10 C 1.321493 1.358091 5.699111 9.908453 0.000000 11 C 2.204736 1.319930 5.655043 11.321340 2.084722 12 C 2.427756 3.601762 3.378378 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294138 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173261 10.363428 6.779840 16 C 4.681173 6.415650 1.303872 8.895479 5.954641 17 C 5.979677 8.013014 2.306443 7.761695 7.296481 18 C 5.196118 7.335218 1.378391 6.864398 6.497900 19 C 8.220319 10.347270 6.488970 1.162684 9.055946 20 C 5.585051 7.826870 2.462587 5.394846 6.797302 21 C 6.485797 8.745913 3.731873 4.832666 7.653209 22 C 7.216254 9.466059 4.877215 3.510043 8.270804 23 C 7.159045 9.356859 5.091051 2.592506 8.116418 24 C 6.348272 8.498292 4.251783 3.513081 7.307344 25 C 5.511376 7.695787 2.870743 4.835945 6.608327 26 C 4.061644 4.396078 4.436534 11.371211 4.692277 27 C 4.445008 4.492916 5.196916 11.546149 4.820965 28 C 5.540770 5.088471 6.546516 12.862529 5.686711 29 C 6.233798 5.569523 7.218166 13.948931 6.370600 30 C 5.967480 5.487225 6.696536 13.814747 6.273240 31 C 4.950142 4.922775 5.370147 12.591627 5.485174 32 H 2.100013 2.149920 6.310270 9.592533 1.081600 33 H 3.233526 2.147043 6.159792 12.272555 3.144871 34 H 3.195947 4.960904 1.948207 8.181638 4.320579 35 H 5.083252 6.149411 3.323127 10.952242 6.148009 36 H 6.845839 8.901754 3.349730 7.715256 8.146526 37 H 6.841682 9.064078 4.071606 5.636331 8.036590 38 H 8.041037 10.273427 5.836188 3.489286 9.063452 39 H 6.622296 8.649553 4.892468 3.495358 7.458247 40 H 5.113764 7.185637 2.522732 5.651199 6.187067 41 H 4.224866 4.530433 4.941353 10.740955 4.604362 42 H 7.184551 6.300256 8.291610 14.951850 7.201574 43 H 6.762874 6.169273 7.455341 14.724579 7.046106 44 H 3.255139 3.966814 4.099980 10.999760 4.117016 45 H 2.502610 4.183025 2.764912 9.243825 3.735766 46 H 5.630408 6.945454 2.992418 9.638414 6.652177 47 H 6.629852 7.923927 3.467615 10.533753 7.737187 48 H 6.094501 6.953720 4.181361 11.328548 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787682 4.820748 3.915364 4.675152 18 C 6.660398 4.388097 4.276857 3.672041 4.348345 19 C 10.358205 8.983886 8.944996 8.925039 9.262442 20 C 7.370175 5.371399 5.292237 4.935458 5.478746 21 C 8.355589 6.411042 6.535316 6.147791 6.770606 22 C 9.234025 7.494112 7.604129 7.346401 7.885143 23 C 9.239077 7.691985 7.643405 7.547166 7.933259 24 C 8.355111 6.849547 6.613107 6.601601 6.869262 25 C 7.379580 5.649122 5.356458 5.239249 5.559520 26 C 3.316251 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720395 5.084928 4.352898 5.125936 5.100764 30 C 4.405554 4.397897 3.851229 4.424036 4.641589 31 C 3.710745 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332841 2.645476 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126038 5.746073 5.880037 4.951644 5.674306 37 H 8.595636 6.557733 6.822873 6.312835 7.049859 38 H 10.069706 8.353894 8.565203 8.278065 8.865379 39 H 8.606308 7.310196 6.957033 7.078428 7.210498 40 H 6.832207 5.163109 4.640635 4.613832 4.784988 41 H 3.981557 3.819016 2.722644 3.864017 3.820954 42 H 5.553790 6.132875 5.436723 6.177140 6.065360 43 H 5.064017 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613038 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452903 2.424597 23 C 6.328363 5.208411 4.271925 1.429824 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720729 1.401893 26 C 3.865469 6.248560 5.763372 10.314059 6.775111 27 C 4.875677 7.243430 6.564561 10.553810 7.385977 28 C 6.130567 8.535668 7.917331 11.890658 8.766154 29 C 6.579041 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217197 7.969605 12.752485 9.104712 31 C 4.530558 6.854906 6.616138 11.508987 7.774887 32 H 6.732515 7.881467 6.995808 8.833187 7.081990 33 H 5.738239 7.638295 7.222408 11.280774 8.078420 34 H 2.456341 4.208230 3.193650 7.119456 3.801505 35 H 2.118838 4.260535 4.331868 9.807011 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829085 2.744605 2.729523 4.584515 2.162161 38 H 6.867992 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791643 6.922745 42 H 7.643646 10.057945 9.637376 13.955936 10.631108 43 H 6.516694 8.774818 8.669027 13.644163 9.878810 44 H 3.395141 5.153347 5.022541 9.905041 6.144478 45 H 2.546478 3.916762 3.536377 8.150707 4.488630 46 H 2.767613 4.804088 4.193184 8.574664 5.087831 47 H 2.691685 4.484099 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045114 9.089722 9.051080 7.944783 6.731787 27 C 8.715126 9.626719 9.389011 8.169873 7.082038 28 C 10.098533 11.010783 10.749379 9.508557 8.444394 29 C 10.856255 11.868238 11.733485 10.547295 9.401781 30 C 10.335013 11.446570 11.474316 10.382480 9.148621 31 C 8.979812 10.114768 10.203111 9.163163 7.898202 32 H 7.841746 8.290625 8.035556 7.286138 6.779563 33 H 9.094803 10.055922 10.113137 9.207993 8.153800 34 H 5.126612 6.019087 5.867298 4.751588 3.563656 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933484 4.253050 5.274652 5.284435 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269417 9.066387 8.697490 7.426880 6.440317 42 H 11.933850 12.934971 12.771599 11.564915 10.440992 43 H 11.062532 12.226330 12.337345 11.291466 10.024939 44 H 7.106624 8.266938 8.584632 7.808214 6.570912 45 H 5.425548 6.531665 6.839304 6.122521 4.929101 46 H 6.445980 7.431448 7.308690 6.148405 4.918913 47 H 6.776870 7.930191 8.081763 7.112740 5.802155 48 H 7.834088 8.936217 8.936425 7.821870 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665726 6.508014 7.280135 7.282973 33 H 3.139216 3.621657 4.036800 4.063076 3.627599 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342857 9.153807 10.523847 11.167536 10.521939 38 H 10.066847 10.649169 12.035347 12.863315 12.395613 39 H 8.171939 8.212982 9.498144 10.629544 10.606141 40 H 5.914453 6.148827 7.488510 8.494851 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655702 4.738557 5.443714 5.226126 47 H 4.009957 4.730031 5.643923 5.965033 5.411112 48 H 2.667391 3.193273 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951188 4.913307 0.000000 35 H 2.828816 7.122950 4.811887 3.496324 0.000000 36 H 7.851825 8.679506 8.565690 5.249566 5.203899 37 H 9.143879 8.289838 9.273528 5.652604 6.815303 38 H 11.048032 9.038259 10.897384 7.041278 8.943654 39 H 9.463353 7.351794 9.479921 5.038555 8.087418 40 H 7.142120 6.430609 7.563411 2.781934 5.629960 41 H 3.369128 5.308150 4.159713 3.167092 4.521332 42 H 3.390762 8.069723 4.830280 6.932728 6.061382 43 H 2.135737 8.075738 4.155198 6.558952 4.571772 44 H 2.797205 5.152398 2.705774 3.635797 2.575765 45 H 4.102273 4.582242 3.800278 2.549824 3.015034 46 H 4.249167 7.395452 6.230514 2.672551 3.062344 47 H 4.431904 8.581358 6.845222 3.908531 2.517634 48 H 3.069277 7.893232 5.738730 3.764917 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819050 10.110457 7.368339 5.462804 42 H 11.093415 12.250834 13.935288 11.606034 9.513841 43 H 9.719739 11.165985 13.144021 11.567578 9.251577 44 H 6.045230 7.113523 9.073829 8.325102 6.128005 45 H 4.822873 5.519133 7.348662 6.698212 4.618243 46 H 5.815422 6.883759 8.458290 6.373313 4.036046 47 H 5.374426 6.967102 8.861973 7.529173 5.141313 48 H 6.704221 8.114519 9.926685 8.087035 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400703 47 H 4.899462 6.879770 5.990692 4.923653 4.818291 48 H 3.557226 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820683875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000015 0.000015 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1284 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000261 -0.000000959 -0.000000735 2 9 -0.000000015 -0.000000185 -0.000000159 3 9 0.000000970 0.000001257 0.000000543 4 8 0.000000240 0.000000299 0.000000118 5 7 -0.000000537 0.000000279 0.000000515 6 7 -0.000000706 0.000000331 0.000000804 7 7 -0.000000768 0.000000731 0.000000990 8 7 0.000000023 -0.000000396 -0.000000157 9 7 -0.000000239 -0.000000122 0.000000184 10 6 -0.000000869 0.000000585 0.000001024 11 6 -0.000000754 0.000000452 0.000000756 12 6 -0.000000381 -0.000000085 0.000000149 13 6 0.000000065 0.000000120 0.000000021 14 6 0.000000319 -0.000000234 -0.000000463 15 6 0.000000755 -0.000000129 -0.000000573 16 6 0.000000224 -0.000000508 -0.000000430 17 6 -0.000000004 -0.000001048 -0.000000751 18 6 -0.000000130 -0.000000604 -0.000000385 19 6 -0.000000106 -0.000000288 0.000000167 20 6 -0.000000243 -0.000000461 -0.000000473 21 6 -0.000000452 -0.000000743 -0.000000519 22 6 -0.000000720 -0.000000569 -0.000000195 23 6 -0.000000299 -0.000000254 -0.000000151 24 6 0.000000057 0.000000019 -0.000000287 25 6 -0.000000081 -0.000000056 -0.000000141 26 6 0.000000320 0.000000280 0.000000138 27 6 0.000000559 0.000000691 0.000000272 28 6 0.000000627 0.000000961 0.000000359 29 6 0.000000699 0.000000722 0.000000291 30 6 0.000000432 0.000000379 0.000000059 31 6 0.000000224 0.000000177 -0.000000021 32 1 -0.000000943 0.000000775 0.000001231 33 1 -0.000000550 0.000000424 0.000000718 34 1 0.000000142 0.000000153 0.000000063 35 1 0.000000154 -0.000000412 -0.000000476 36 1 -0.000000393 -0.000001219 -0.000000877 37 1 -0.000000625 -0.000001073 -0.000000516 38 1 -0.000000687 -0.000000866 -0.000000292 39 1 0.000000254 0.000000246 0.000000101 40 1 0.000000297 0.000000060 -0.000000071 41 1 0.000000598 0.000000813 0.000000360 42 1 0.000000783 0.000000927 0.000000359 43 1 0.000000353 0.000000244 0.000000012 44 1 -0.000000485 -0.000000211 0.000000104 45 1 -0.000000516 -0.000000235 0.000000091 46 1 0.000000895 0.000000062 -0.000000437 47 1 0.000000867 -0.000000368 -0.000000813 48 1 0.000000909 0.000000034 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000052 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 60 DE= -3.46D-11 DEPred=-2.03D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00225 0.00249 0.00307 0.00331 0.00774 Eigenvalues --- 0.00959 0.01119 0.01325 0.01463 0.01623 Eigenvalues --- 0.01794 0.01875 0.02001 0.02053 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02181 Eigenvalues --- 0.02188 0.02203 0.02206 0.02218 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02305 Eigenvalues --- 0.02360 0.02484 0.02533 0.03125 0.04154 Eigenvalues --- 0.04364 0.04613 0.04859 0.05102 0.05395 Eigenvalues --- 0.05518 0.05616 0.05973 0.06495 0.06584 Eigenvalues --- 0.07076 0.08257 0.08470 0.09537 0.12720 Eigenvalues --- 0.14834 0.15546 0.15767 0.15911 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16012 0.16023 0.16188 0.16844 0.17918 Eigenvalues --- 0.19007 0.19258 0.20666 0.21995 0.22055 Eigenvalues --- 0.22415 0.22957 0.23232 0.23507 0.23665 Eigenvalues --- 0.24076 0.24547 0.24786 0.24949 0.24996 Eigenvalues --- 0.25003 0.25178 0.25736 0.25811 0.26620 Eigenvalues --- 0.27093 0.28908 0.29343 0.29809 0.30175 Eigenvalues --- 0.32187 0.33474 0.34116 0.34432 0.34492 Eigenvalues --- 0.34576 0.34695 0.34777 0.34829 0.35357 Eigenvalues --- 0.35416 0.35443 0.35464 0.35482 0.35569 Eigenvalues --- 0.35672 0.35916 0.35959 0.36196 0.36520 Eigenvalues --- 0.38177 0.39759 0.41037 0.42047 0.42357 Eigenvalues --- 0.42983 0.43380 0.45399 0.45842 0.46169 Eigenvalues --- 0.46592 0.46803 0.46855 0.47244 0.47694 Eigenvalues --- 0.47775 0.48106 0.49360 0.51328 0.52174 Eigenvalues --- 0.52848 0.53428 0.54092 0.56092 0.59118 Eigenvalues --- 0.63671 0.66138 1.26837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.06344055D-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= 2.24788021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004950 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 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0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 -0.00000 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D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.225120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961565 7.975950 6.687830 2 9 0 -2.023070 10.801320 2.789518 3 9 0 2.366670 9.389041 -0.064361 4 8 0 1.086723 8.436986 4.451640 5 7 0 1.114482 11.198070 5.101787 6 7 0 2.091506 10.926221 5.992995 7 7 0 2.730223 12.591025 4.598068 8 7 0 -0.482874 7.381296 6.490175 9 7 0 3.758087 4.204143 11.986499 10 6 0 3.034055 11.786213 5.648960 11 6 0 1.514411 12.187871 4.279501 12 6 0 -0.113708 10.439111 5.102065 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347738 8.334942 4.370524 15 6 0 -1.352050 7.106947 3.450613 16 6 0 -1.466696 7.890385 5.802421 17 6 0 -2.180354 7.281616 8.048475 18 6 0 -0.859633 7.036325 7.770413 19 6 0 2.978137 4.688881 11.273379 20 6 0 0.127336 6.443668 8.683991 21 6 0 -0.105100 6.381567 10.065751 22 6 0 0.823486 5.805721 10.917166 23 6 0 2.016634 5.283174 10.397751 24 6 0 2.264251 5.348926 9.020075 25 6 0 1.326485 5.924144 8.176606 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174307 9.306639 1.956442 28 6 0 1.280400 9.737402 0.642397 29 6 0 0.304992 10.513590 0.034951 30 6 0 -0.814914 10.866139 0.781480 31 6 0 -0.918332 10.434434 2.093905 32 1 0 3.973758 11.838065 6.181995 33 1 0 0.894737 12.578356 3.484234 34 1 0 0.938633 8.021948 5.322106 35 1 0 -2.212219 8.961767 4.133345 36 1 0 -2.730408 7.073605 8.954847 37 1 0 -1.012263 6.804095 10.485754 38 1 0 0.637275 5.764800 11.985024 39 1 0 3.188346 4.946676 8.618772 40 1 0 1.513961 5.969578 7.109698 41 1 0 1.956498 8.704819 2.401812 42 1 0 0.423439 10.832039 -0.994594 43 1 0 -1.610086 11.470844 0.359344 44 1 0 -0.937201 11.094422 4.812071 45 1 0 -0.271808 10.114797 6.132282 46 1 0 -0.462548 6.499245 3.630761 47 1 0 -2.238549 6.494196 3.634460 48 1 0 -1.357628 7.412369 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905132 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647767 4.245415 4.789461 0.000000 5 N 5.432471 3.917682 5.615126 2.836731 0.000000 6 N 5.892403 5.216091 6.255414 3.095425 1.350085 7 N 7.619873 5.391446 5.667725 4.469740 2.191957 8 N 2.556675 5.269120 7.423805 2.780960 4.364278 9 N 9.351799 12.709405 13.192514 9.045841 10.163804 10 C 7.179471 5.892447 6.231683 4.054996 2.080882 11 C 6.601113 4.081219 5.237264 3.779113 1.347518 12 C 4.085597 3.020717 5.826395 2.423344 1.443769 13 C 4.035305 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718236 3.812573 5.602845 2.952740 5.054447 16 C 1.739513 4.226190 7.166574 2.939954 4.253721 17 C 1.715735 6.330062 9.535973 4.994587 5.905719 18 C 2.544209 6.351227 8.793633 4.094436 5.323421 19 C 8.192200 11.590940 12.288602 8.010109 9.161402 20 C 3.984201 7.639253 9.498605 4.775619 6.034151 21 C 4.702319 8.726763 10.852360 6.096181 7.023319 22 C 6.076495 9.955780 11.653992 6.985405 7.936041 23 C 6.767349 10.230070 11.244396 6.794666 7.990438 24 C 6.296807 9.323602 9.942836 5.638553 7.133543 25 C 4.981339 8.001693 9.000057 4.499692 6.108498 26 C 5.261465 2.376907 3.625450 2.355150 3.032576 27 C 6.423566 3.626473 2.347800 2.643857 3.670733 28 C 7.592380 4.081050 1.341955 4.029755 4.695449 29 C 7.833952 3.618052 2.350530 4.942725 5.176545 30 C 6.917100 2.344368 3.608288 4.794485 4.743185 31 C 5.596703 1.356071 4.067210 3.683607 3.709828 32 H 7.954276 6.967474 6.899088 4.785022 3.122804 33 H 6.805603 3.486271 4.993079 4.257192 2.137746 34 H 4.132658 4.786501 5.737792 0.975652 3.188607 35 H 2.838793 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239300 10.615439 6.058727 6.829382 37 H 4.426878 8.731070 11.375591 6.594134 7.267541 38 H 6.775035 10.816714 12.700929 8.005901 8.782203 39 H 7.122250 9.768108 9.788083 5.827870 7.466594 40 H 4.922787 7.383785 7.992932 3.651836 5.615017 41 H 6.564187 4.514709 2.591989 2.242775 3.770299 42 H 8.867645 4.506202 2.593014 5.986459 6.146330 43 H 7.354625 2.554323 4.508660 5.764023 5.476170 44 H 4.164300 2.314247 6.132167 3.359784 2.074627 45 H 3.481105 3.835662 6.773970 2.735912 2.038921 46 H 4.215615 4.653039 5.478077 2.613221 5.170096 47 H 3.470074 4.394506 6.577951 3.936960 5.960058 48 H 4.611219 3.475400 4.884447 3.350821 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406663 0.000000 9 N 9.158926 11.224314 7.634765 0.000000 10 C 1.321493 1.358091 5.699098 9.908401 0.000000 11 C 2.204736 1.319930 5.655032 11.321300 2.084722 12 C 2.427756 3.601762 3.378367 10.062856 3.467303 13 C 3.305711 4.411513 2.978560 10.030033 4.294134 14 C 4.601689 5.898795 2.479990 10.056641 5.722392 15 C 5.736605 6.932295 3.173274 10.363451 6.779836 16 C 4.681177 6.415654 1.303872 8.895480 5.954644 17 C 5.979710 8.013046 2.306442 7.761698 7.296515 18 C 5.196126 7.335226 1.378391 6.864399 6.497908 19 C 8.220279 10.347228 6.488971 1.162684 9.055901 20 C 5.585043 7.826864 2.462587 5.394848 6.797295 21 C 6.485854 8.745970 3.731878 4.832666 7.653270 22 C 7.216292 9.466098 4.877219 3.510043 8.270847 23 C 7.159012 9.356827 5.091051 2.592507 8.116383 24 C 6.348171 8.498193 4.251778 3.513082 7.307235 25 C 5.511279 7.695695 2.870735 4.835946 6.608225 26 C 4.061640 4.396074 4.436532 11.371203 4.692271 27 C 4.445004 4.492911 5.196915 11.546144 4.820958 28 C 5.540765 5.088465 6.546516 12.862524 5.686704 29 C 6.233794 5.569517 7.218165 13.948924 6.370593 30 C 5.967477 5.487219 6.696535 13.814738 6.273234 31 C 4.950140 4.922770 5.370145 12.591618 5.485169 32 H 2.100013 2.149920 6.310256 9.592474 1.081600 33 H 3.233526 2.147043 6.159783 12.272520 3.144870 34 H 3.195937 4.960896 1.948205 8.181632 4.320569 35 H 5.083250 6.149408 3.323126 10.952240 6.148006 36 H 6.845879 8.901794 3.349730 7.715264 8.146569 37 H 6.841797 9.064194 4.071617 5.636331 8.036714 38 H 8.041111 10.273505 5.836194 3.489287 9.063536 39 H 6.622140 8.649394 4.892460 3.495360 7.458074 40 H 5.113599 7.185481 2.522718 5.651199 6.186896 41 H 4.224861 4.530429 4.941352 10.740951 4.604355 42 H 7.184547 6.300249 8.291610 14.951844 7.201567 43 H 6.762871 6.169268 7.455340 14.724570 7.046101 44 H 3.255140 3.966814 4.099970 10.999732 4.117017 45 H 2.502611 4.183026 2.764898 9.243795 3.735768 46 H 5.630405 6.945448 2.992436 9.638444 6.652171 47 H 6.629850 7.923923 3.467629 10.533781 7.737183 48 H 6.094499 6.953716 4.181373 11.328572 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969357 2.523794 1.504031 2.481515 17 C 7.206094 4.787707 4.820757 3.915364 4.675140 18 C 6.660404 4.388102 4.276860 3.672043 4.348348 19 C 10.358170 8.983862 8.944987 8.925042 9.262463 20 C 7.370169 5.371393 5.292236 4.935460 5.478756 21 C 8.355637 6.411078 6.535339 6.147799 6.770606 22 C 9.234058 7.494134 7.604145 7.346408 7.885148 23 C 9.239050 7.691965 7.643398 7.547168 7.933277 24 C 8.355027 6.849487 6.613075 6.601597 6.869292 25 C 7.379500 5.649061 5.356424 5.239244 5.559548 26 C 3.316250 2.517184 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391820 4.724888 3.809145 4.772099 4.662098 29 C 4.720394 5.084929 4.352898 5.125935 5.100760 30 C 4.405552 4.397897 3.851229 4.424036 4.641585 31 C 3.710743 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221414 6.623565 7.629427 33 H 1.081168 2.865433 3.577863 4.880652 5.914854 34 H 4.332835 2.645471 1.924003 2.496190 3.096278 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126073 5.746101 5.880048 4.951643 5.674291 37 H 8.595738 6.557809 6.822919 6.312851 7.049850 38 H 10.069771 8.353938 8.565233 8.278075 8.865378 39 H 8.606175 7.310105 6.956982 7.078420 7.210536 40 H 6.832071 5.163005 4.640571 4.613821 4.785032 41 H 3.981559 3.819017 2.722644 3.864015 3.820951 42 H 5.553789 6.132876 5.436723 6.177139 6.065355 43 H 5.064014 5.079077 4.700319 5.098261 5.354076 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469685 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718858 1.402549 22 C 5.979246 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543670 4.943057 3.763990 2.454114 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248567 5.763375 10.314052 6.775111 27 C 4.875676 7.243434 6.564564 10.553805 7.385978 28 C 6.130567 8.535672 7.917333 11.890654 8.766155 29 C 6.579041 8.991060 8.560671 12.937357 9.560425 30 C 5.872800 8.217204 7.969609 12.752478 9.104711 31 C 4.530560 6.854915 6.616142 11.508979 7.774887 32 H 6.732518 7.881502 6.995817 8.833136 7.081982 33 H 5.738243 7.638320 7.222413 11.280743 8.078415 34 H 2.456342 4.208237 3.193654 7.119450 3.801506 35 H 2.118839 4.260535 4.331868 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829094 2.744594 2.729525 4.584514 2.162162 38 H 6.867997 5.073084 4.649780 2.672766 3.408477 39 H 6.186006 5.882187 4.633841 2.675366 3.408082 40 H 3.779257 4.031217 2.684855 4.595676 2.150788 41 H 4.893434 7.143099 6.287794 9.791640 6.922746 42 H 7.643647 10.057949 9.637378 13.955931 10.631109 43 H 6.516696 8.774826 8.669030 13.644155 9.878810 44 H 3.395146 5.153371 5.022545 9.905016 6.144471 45 H 2.546483 3.916792 3.536383 8.150680 4.488622 46 H 2.767613 4.804077 4.193191 8.574692 5.087846 47 H 2.691682 4.484077 4.393338 9.424757 5.576533 48 H 3.436137 5.708146 5.405112 10.243412 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045137 9.089739 9.051074 7.944754 6.731757 27 C 8.715149 9.626738 9.389008 8.169846 7.082010 28 C 10.098556 11.010802 10.749377 9.508531 8.444368 29 C 10.856276 11.868255 11.733481 10.547270 9.401756 30 C 10.335033 11.446586 11.474311 10.382454 9.148595 31 C 8.979833 10.114784 10.203105 9.163135 7.898175 32 H 7.841812 8.290672 8.035516 7.286017 6.779454 33 H 9.094847 10.055951 10.113112 9.207919 8.153729 34 H 5.126636 6.019105 5.867294 4.751556 3.563619 35 H 6.803736 8.074427 8.405832 7.547949 6.172320 36 H 2.933473 4.253045 5.274658 5.284448 4.287808 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269441 9.066408 8.697488 7.426852 6.440289 42 H 11.933871 12.934989 12.771596 11.564891 10.440969 43 H 11.062552 12.226345 12.337340 11.291440 10.024915 44 H 7.106656 8.266957 8.584612 7.808157 6.570856 45 H 5.425586 6.531687 6.839281 6.122457 4.929034 46 H 6.445984 7.431457 7.308715 6.148444 4.918952 47 H 6.776857 7.930187 8.081785 7.112784 5.802199 48 H 7.834091 8.936224 8.936444 7.821897 6.540013 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668385 5.665716 6.508003 7.280126 7.282966 33 H 3.139218 3.621662 4.036805 4.063079 3.627599 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100500 36 H 7.302257 8.319309 9.606207 10.030538 9.211751 37 H 8.342902 9.153851 10.523890 11.167578 10.521981 38 H 10.066877 10.649201 12.035379 12.863346 12.395641 39 H 8.171891 8.212934 9.498098 10.629499 10.606097 40 H 5.914397 6.148771 7.488459 8.494804 8.333445 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492439 5.717570 6.137522 5.430521 46 H 3.323265 3.655694 4.738549 5.443706 5.226119 47 H 4.009955 4.730028 5.643920 5.965031 5.411111 48 H 2.667389 3.193271 3.931821 4.240538 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133151 4.160086 0.000000 34 H 4.437306 4.951176 4.913304 0.000000 35 H 2.828817 7.122947 4.811886 3.496324 0.000000 36 H 7.851835 8.679552 8.565721 5.249574 5.203898 37 H 9.143922 8.289970 9.273620 5.652648 6.815317 38 H 11.048060 9.038352 10.897443 7.041308 8.943661 39 H 9.463307 7.351599 9.479804 5.038504 8.087405 40 H 7.142070 6.430426 7.563292 2.781854 5.629946 41 H 3.369128 5.308140 4.159719 3.167093 4.521331 42 H 3.390762 8.069714 4.830283 6.932728 6.061384 43 H 2.135737 8.075731 4.155196 6.558952 4.571774 44 H 2.797206 5.152399 2.705773 3.635792 2.575764 45 H 4.102273 4.582244 3.800278 2.549818 3.015033 46 H 4.249162 7.395445 6.230512 2.672560 3.062344 47 H 4.431902 8.581354 6.845222 3.908536 2.517635 48 H 3.069273 7.893227 5.738729 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316967 0.000000 38 H 4.715530 2.459455 0.000000 39 H 6.298287 4.957897 4.302202 0.000000 40 H 4.757953 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819094 10.110490 7.368289 5.462744 42 H 11.093419 12.250876 13.935319 11.605990 9.513796 43 H 9.719748 11.166025 13.144048 11.567535 9.251534 44 H 6.045259 7.113595 9.073869 8.325017 6.127913 45 H 4.822907 5.519216 7.348707 6.698118 4.618134 46 H 5.815408 6.883752 8.458293 6.373363 4.036104 47 H 5.374399 6.967069 8.861957 7.529234 5.141384 48 H 6.704206 8.114515 9.926687 8.087070 5.700467 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496664 6.399374 6.061007 4.768274 4.400705 47 H 4.899459 6.879768 5.990691 4.923653 4.818292 48 H 3.557227 5.138036 4.550288 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823693396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000019 -0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 -0.000000958 -0.000000827 2 9 0.000000043 -0.000000217 -0.000000187 3 9 0.000000955 0.000001277 0.000000531 4 8 0.000000255 0.000000332 0.000000164 5 7 -0.000000694 0.000000337 0.000000524 6 7 -0.000000582 0.000000363 0.000000579 7 7 -0.000000869 0.000000758 0.000001132 8 7 -0.000000008 -0.000000301 -0.000000338 9 7 -0.000000417 -0.000000044 0.000000023 10 6 -0.000000786 0.000000599 0.000001123 11 6 -0.000000523 0.000000350 0.000000738 12 6 -0.000000497 -0.000000149 0.000000192 13 6 0.000000197 0.000000227 -0.000000004 14 6 0.000000205 -0.000000332 -0.000000294 15 6 0.000000830 -0.000000148 -0.000000529 16 6 0.000000010 -0.000000483 -0.000000535 17 6 -0.000000309 -0.000000930 -0.000000655 18 6 -0.000000084 -0.000000651 -0.000000580 19 6 -0.000000150 -0.000000241 0.000000129 20 6 -0.000000102 -0.000000532 -0.000000245 21 6 -0.000000427 -0.000000739 -0.000000426 22 6 -0.000000400 -0.000000637 -0.000000298 23 6 -0.000000353 -0.000000220 -0.000000173 24 6 -0.000000031 -0.000000047 -0.000000070 25 6 0.000000103 -0.000000196 -0.000000100 26 6 0.000000266 0.000000337 0.000000085 27 6 0.000000549 0.000000709 0.000000280 28 6 0.000000740 0.000000861 0.000000439 29 6 0.000000621 0.000000783 0.000000239 30 6 0.000000409 0.000000374 0.000000094 31 6 0.000000240 0.000000159 0.000000076 32 1 -0.000000951 0.000000814 0.000001226 33 1 -0.000000587 0.000000396 0.000000678 34 1 0.000000158 0.000000179 0.000000069 35 1 0.000000154 -0.000000443 -0.000000470 36 1 -0.000000375 -0.000001253 -0.000000813 37 1 -0.000000637 -0.000000996 -0.000000509 38 1 -0.000000683 -0.000000837 -0.000000295 39 1 0.000000211 0.000000222 0.000000112 40 1 0.000000266 0.000000033 -0.000000112 41 1 0.000000591 0.000000841 0.000000361 42 1 0.000000791 0.000000932 0.000000333 43 1 0.000000343 0.000000245 -0.000000000 44 1 -0.000000478 -0.000000229 0.000000072 45 1 -0.000000530 -0.000000241 0.000000081 46 1 0.000000829 0.000000073 -0.000000474 47 1 0.000000853 -0.000000387 -0.000000830 48 1 0.000000909 0.000000010 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000049 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 61 DE= 3.41D-11 DEPred=-2.23D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00244 0.00288 0.00305 0.00346 0.00767 Eigenvalues --- 0.00959 0.01114 0.01303 0.01450 0.01621 Eigenvalues --- 0.01795 0.01875 0.02002 0.02051 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02181 Eigenvalues --- 0.02187 0.02203 0.02205 0.02217 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02308 Eigenvalues --- 0.02359 0.02482 0.02531 0.03125 0.04153 Eigenvalues --- 0.04339 0.04613 0.04865 0.05102 0.05388 Eigenvalues --- 0.05520 0.05617 0.05973 0.06494 0.06578 Eigenvalues --- 0.07080 0.08239 0.08452 0.09499 0.12710 Eigenvalues --- 0.14888 0.15421 0.15753 0.15907 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16012 0.16021 0.16189 0.16867 0.17891 Eigenvalues --- 0.19018 0.19154 0.20659 0.21843 0.22047 Eigenvalues --- 0.22421 0.22962 0.23218 0.23475 0.23667 Eigenvalues --- 0.24062 0.24528 0.24771 0.24939 0.24995 Eigenvalues --- 0.25002 0.25160 0.25726 0.25797 0.26462 Eigenvalues --- 0.27082 0.28899 0.29343 0.29775 0.30155 Eigenvalues --- 0.32116 0.33467 0.34123 0.34429 0.34494 Eigenvalues --- 0.34575 0.34695 0.34763 0.34811 0.35356 Eigenvalues --- 0.35415 0.35438 0.35462 0.35478 0.35568 Eigenvalues --- 0.35668 0.35909 0.35961 0.36197 0.36525 Eigenvalues --- 0.38080 0.39691 0.41047 0.42081 0.42351 Eigenvalues --- 0.42968 0.43253 0.45399 0.45666 0.46113 Eigenvalues --- 0.46604 0.46802 0.46853 0.47186 0.47687 Eigenvalues --- 0.47775 0.48102 0.49315 0.51306 0.52135 Eigenvalues --- 0.52720 0.53429 0.54099 0.56027 0.59062 Eigenvalues --- 0.63579 0.66077 1.26803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.11036478D-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= 2.43768835D-03 Quartic linear search produced a step of -0.80958. Iteration 1 RMS(Cart)= 0.00004110 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 -0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59229 0.00000 0.00000 -0.00000 0.00000 2.59229 R30 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 -0.00000 0.00000 2.77730 R32 2.70198 0.00000 -0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 -0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 0.00000 -0.00000 2.64996 R38 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 -0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 0.00000 -0.00000 2.61965 R41 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R48 2.62922 0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 0.00000 -0.00000 1.91340 A4 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 0.00000 1.78424 A8 1.96209 0.00000 -0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 0.00000 2.12066 A11 2.14994 0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 -0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 -0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 0.00000 -0.00000 1.90873 A25 1.91380 0.00000 -0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 -0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 -0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 -0.00000 0.00000 2.13888 A41 2.16265 -0.00000 -0.00000 0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 -0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 -0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 -0.00000 0.00000 -0.00000 2.09312 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 -0.00000 0.00000 -0.00000 2.10930 A52 2.09733 0.00000 -0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 -0.00000 0.00000 2.07637 A54 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 -0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 0.00000 2.09052 A57 2.09464 -0.00000 -0.00000 0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 -0.00000 0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 -0.00000 0.00000 2.09096 A60 2.09223 -0.00000 -0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 -0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 -0.00000 0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 -0.00000 0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 -0.00000 0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 -0.00000 0.00000 2.04254 A69 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 -0.00000 0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 0.00000 2.07178 A73 2.07600 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 -0.00000 -0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 -0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 0.00000 -0.00000 0.00000 -0.00000 2.12070 A80 2.08028 0.00000 -0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 0.00000 -0.00000 0.00000 -0.00000 2.05153 A83 2.14743 0.00000 -0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 -0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 0.00000 0.00001 -0.00000 0.00001 3.11733 D3 0.00707 -0.00000 -0.00000 0.00000 0.00000 0.00707 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00001 0.00000 0.00001 1.23066 D6 -0.87695 0.00000 0.00001 0.00000 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00001 0.00000 0.00001 -2.97332 D8 0.00297 0.00000 0.00000 -0.00000 0.00000 0.00297 D9 3.11116 0.00000 0.00000 -0.00000 0.00000 3.11116 D10 -0.00452 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D11 -3.13808 -0.00000 -0.00000 0.00000 -0.00000 -3.13808 D12 -3.10876 -0.00000 -0.00000 0.00000 -0.00000 -3.10876 D13 0.04087 -0.00000 -0.00000 0.00000 -0.00000 0.04087 D14 -1.58455 -0.00000 -0.00000 -0.00000 -0.00000 -1.58456 D15 2.55183 -0.00000 -0.00000 -0.00000 -0.00000 2.55182 D16 0.51111 0.00000 -0.00000 -0.00000 -0.00000 0.51111 D17 1.51615 -0.00000 -0.00000 -0.00000 -0.00000 1.51614 D18 -0.63066 -0.00000 -0.00000 -0.00000 -0.00000 -0.63066 D19 -2.67137 0.00000 -0.00000 -0.00000 -0.00000 -2.67137 D20 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D21 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D22 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D23 -3.13589 -0.00000 -0.00000 -0.00000 -0.00000 -3.13589 D24 0.00382 0.00000 0.00000 -0.00000 0.00000 0.00382 D25 3.13702 -0.00000 0.00000 0.00000 0.00000 3.13702 D26 -0.00730 -0.00000 -0.00000 0.00000 -0.00000 -0.00730 D27 -3.12414 -0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D121 3.13892 -0.00000 -0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.837370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961552 7.975972 6.687835 2 9 0 -2.023077 10.801305 2.789510 3 9 0 2.366685 9.389060 -0.064353 4 8 0 1.086731 8.436999 4.451646 5 7 0 1.114463 11.198083 5.101790 6 7 0 2.091484 10.926247 5.993005 7 7 0 2.730194 12.591054 4.598077 8 7 0 -0.482869 7.381286 6.490170 9 7 0 3.758072 4.204101 11.986491 10 6 0 3.034027 11.786247 5.648973 11 6 0 1.514388 12.187887 4.279503 12 6 0 -0.113720 10.439115 5.102063 13 6 0 -0.055711 9.197589 4.168441 14 6 0 -1.347730 8.334934 4.370520 15 6 0 -1.352024 7.106935 3.450614 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180342 7.281638 8.048481 18 6 0 -0.859626 7.036329 7.770413 19 6 0 2.978126 4.688848 11.273372 20 6 0 0.127340 6.443664 8.683989 21 6 0 -0.105065 6.381627 10.065757 22 6 0 0.823517 5.805771 10.917171 23 6 0 2.016628 5.283152 10.397745 24 6 0 2.264215 5.348841 9.020061 25 6 0 1.326454 5.924069 8.176594 26 6 0 0.056270 9.652059 2.717140 27 6 0 1.174316 9.306650 1.956446 28 6 0 1.280410 9.737412 0.642401 29 6 0 0.304996 10.513591 0.034951 30 6 0 -0.814915 10.866131 0.781475 31 6 0 -0.918334 10.434427 2.093901 32 1 0 3.973726 11.838110 6.182015 33 1 0 0.894716 12.578363 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212216 8.961749 4.133334 36 1 0 -2.730392 7.073636 8.954857 37 1 0 -1.012198 6.804214 10.485765 38 1 0 0.637330 5.764899 11.985035 39 1 0 3.188283 4.946534 8.618751 40 1 0 1.513906 5.969456 7.109679 41 1 0 1.956511 8.704837 2.401820 42 1 0 0.423445 10.832040 -0.994594 43 1 0 -1.610091 11.470829 0.359336 44 1 0 -0.937218 11.094418 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462520 6.499241 3.630771 47 1 0 -2.238520 6.494178 3.634456 48 1 0 -1.357597 7.412353 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905118 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647761 4.245415 4.789462 0.000000 5 N 5.432443 3.917682 5.615127 2.836731 0.000000 6 N 5.892375 5.216091 6.255418 3.095427 1.350085 7 N 7.619845 5.391447 5.667729 4.469740 2.191957 8 N 2.556676 5.269123 7.423805 2.780963 4.364288 9 N 9.351797 12.709416 13.192520 9.045849 10.163837 10 C 7.179442 5.892448 6.231689 4.054999 2.080882 11 C 6.601085 4.081219 5.237264 3.779111 1.347518 12 C 4.085571 3.020717 5.826395 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880149 2.437949 3.846398 15 C 3.718253 3.812577 5.602846 2.952738 5.054447 16 C 1.739513 4.226187 7.166574 2.939954 4.253718 17 C 1.715735 6.330053 9.535971 4.994582 5.905698 18 C 2.544208 6.351225 8.793632 4.094435 5.323417 19 C 8.192198 11.590949 12.288607 8.010117 9.161431 20 C 3.984200 7.639255 9.498605 4.775620 6.034158 21 C 4.702320 8.726746 10.852342 6.096161 7.023281 22 C 6.076496 9.955769 11.653978 6.985389 7.936016 23 C 6.767347 10.230077 11.244399 6.794671 7.990461 24 C 6.296803 9.323626 9.942859 5.638582 7.133612 25 C 4.981335 8.001716 9.000080 4.499724 6.108566 26 C 5.261458 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670734 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833947 3.618052 2.350530 4.942726 5.176546 30 C 6.917092 2.344368 3.608288 4.794485 4.743186 31 C 5.596693 1.356071 4.067210 3.683607 3.709828 32 H 7.954247 6.967475 6.899097 4.785026 3.122804 33 H 6.805577 3.486271 4.993075 4.257189 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285958 6.226516 3.355553 4.123820 36 H 2.450925 7.239290 10.615438 6.058721 6.829356 37 H 4.426881 8.731035 11.375556 6.594095 7.267460 38 H 6.775036 10.816692 12.700903 8.005875 8.782153 39 H 7.122246 9.768146 9.788123 5.827919 7.466700 40 H 4.922782 7.383825 7.992975 3.651902 5.615133 41 H 6.564184 4.514709 2.591989 2.242775 3.770300 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354616 2.554323 4.508660 5.764024 5.476171 44 H 4.164271 2.314247 6.132167 3.359784 2.074628 45 H 3.481074 3.835662 6.773970 2.735912 2.038921 46 H 4.215630 4.653044 5.478083 2.613221 5.170096 47 H 3.470103 4.394507 6.577951 3.936960 5.960058 48 H 4.611235 3.475407 4.884444 3.350816 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406673 0.000000 9 N 9.158965 11.224356 7.634765 0.000000 10 C 1.321493 1.358091 5.699109 9.908446 0.000000 11 C 2.204736 1.319930 5.655041 11.321334 2.084722 12 C 2.427756 3.601762 3.378376 10.062878 3.467303 13 C 3.305712 4.411514 2.978564 10.030043 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932296 3.173263 10.363432 6.779837 16 C 4.681175 6.415651 1.303872 8.895479 5.954641 17 C 5.979687 8.013023 2.306442 7.761695 7.296491 18 C 5.196122 7.335222 1.378391 6.864398 6.497904 19 C 8.220314 10.347265 6.488970 1.162684 9.055941 20 C 5.585052 7.826871 2.462587 5.394847 6.797304 21 C 6.485808 8.745924 3.731873 4.832666 7.653221 22 C 7.216262 9.466067 4.877216 3.510043 8.270814 23 C 7.159041 9.356856 5.091051 2.592507 8.116414 24 C 6.348257 8.498278 4.251782 3.513082 7.307328 25 C 5.511362 7.695774 2.870742 4.835946 6.608312 26 C 4.061643 4.396076 4.436534 11.371212 4.692275 27 C 4.445008 4.492914 5.196916 11.546151 4.820963 28 C 5.540769 5.088469 6.546517 12.862531 5.686709 29 C 6.233798 5.569520 7.218166 13.948932 6.370598 30 C 5.967479 5.487222 6.696536 13.814747 6.273237 31 C 4.950141 4.922772 5.370147 12.591627 5.485172 32 H 2.100013 2.149920 6.310268 9.592525 1.081600 33 H 3.233526 2.147043 6.159790 12.272551 3.144870 34 H 3.195946 4.960902 1.948207 8.181639 4.320577 35 H 5.083253 6.149410 3.323127 10.952243 6.148009 36 H 6.845851 8.901765 3.349730 7.715257 8.146539 37 H 6.841703 9.064098 4.071607 5.636332 8.036613 38 H 8.041051 10.273442 5.836188 3.489287 9.063468 39 H 6.622271 8.649528 4.892467 3.495359 7.458220 40 H 5.113739 7.185614 2.522730 5.651199 6.187041 41 H 4.224865 4.530431 4.941353 10.740958 4.604360 42 H 7.184550 6.300253 8.291610 14.951852 7.201572 43 H 6.762873 6.169270 7.455341 14.724579 7.046104 44 H 3.255139 3.966814 4.099978 10.999755 4.117016 45 H 2.502610 4.183026 2.764910 9.243819 3.735767 46 H 5.630406 6.945451 2.992420 9.638418 6.652174 47 H 6.629851 7.923925 3.467618 10.533758 7.737185 48 H 6.094499 6.953716 4.181363 11.328552 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523793 1.504031 2.481515 17 C 7.206074 4.787688 4.820750 3.915364 4.675148 18 C 6.660400 4.388099 4.276858 3.672042 4.348345 19 C 10.358200 8.983882 8.944996 8.925040 9.262445 20 C 7.370175 5.371399 5.292237 4.935458 5.478746 21 C 8.355598 6.411048 6.535320 6.147792 6.770605 22 C 9.234032 7.494115 7.604132 7.346402 7.885143 23 C 9.239074 7.691982 7.643404 7.547166 7.933261 24 C 8.355099 6.849538 6.613103 6.601600 6.869266 25 C 7.379569 5.649112 5.356453 5.239248 5.559523 26 C 3.316249 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391820 4.724889 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641589 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623568 7.629429 33 H 1.081168 2.865434 3.577861 4.880652 5.914854 34 H 4.332840 2.645476 1.924004 2.496188 3.096270 35 H 4.931217 2.743124 2.169647 1.093842 2.155545 36 H 8.126048 5.746080 5.880040 4.951644 5.674302 37 H 8.595653 6.557744 6.822880 6.312837 7.049856 38 H 10.069718 8.353901 8.565208 8.278066 8.865378 39 H 8.606287 7.310182 6.957026 7.078427 7.210504 40 H 6.832186 5.163093 4.640626 4.613831 4.784994 41 H 3.981558 3.819017 2.722644 3.864015 3.820951 42 H 5.553790 6.132876 5.436723 6.177139 6.065358 43 H 5.064015 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057203 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829179 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314059 6.775111 27 C 4.875676 7.243431 6.564562 10.553812 7.385978 28 C 6.130566 8.535669 7.917332 11.890659 8.766155 29 C 6.579040 8.991056 8.560670 12.937364 9.560425 30 C 5.872798 8.217199 7.969606 12.752486 9.104712 31 C 4.530558 6.854908 6.616139 11.508987 7.774888 32 H 6.732516 7.881478 6.995813 8.833181 7.081992 33 H 5.738240 7.638302 7.222410 11.280770 8.078421 34 H 2.456341 4.208233 3.193652 7.119457 3.801507 35 H 2.118839 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779264 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791645 6.922747 42 H 7.643646 10.057945 9.637377 13.955938 10.631109 43 H 6.516694 8.774819 8.669028 13.644163 9.878810 44 H 3.395142 5.153352 5.022542 9.905036 6.144476 45 H 2.546479 3.916770 3.536379 8.150702 4.488629 46 H 2.767612 4.804083 4.193183 8.574667 5.087832 47 H 2.691685 4.484094 4.393337 9.424736 5.576525 48 H 3.436137 5.708154 5.405108 10.243393 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045118 9.089726 9.051080 7.944779 6.731783 27 C 8.715130 9.626723 9.389013 8.169871 7.082036 28 C 10.098538 11.010788 10.749381 9.508554 8.444392 29 C 10.856259 11.868241 11.733486 10.547293 9.401778 30 C 10.335016 11.446573 11.474317 10.382477 9.148618 31 C 8.979815 10.114771 10.203111 9.163160 7.898199 32 H 7.841760 8.290636 8.035552 7.286120 6.779548 33 H 9.094811 10.055927 10.113134 9.207982 8.153790 34 H 5.126617 6.019091 5.867299 4.751584 3.563652 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274652 5.284437 4.287797 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269422 9.066393 8.697492 7.426878 6.440315 42 H 11.933853 12.934975 12.771601 11.564913 10.440990 43 H 11.062535 12.226333 12.337345 11.291463 10.024936 44 H 7.106628 8.266940 8.584628 7.808205 6.570903 45 H 5.425554 6.531668 6.839300 6.122510 4.929090 46 H 6.445979 7.431447 7.308692 6.148410 4.918918 47 H 6.776867 7.930190 8.081766 7.112746 5.802162 48 H 7.834088 8.936217 8.936427 7.821873 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665723 6.508010 7.280132 7.282970 33 H 3.139216 3.621658 4.036801 4.063076 3.627598 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040593 4.998670 5.053842 4.100498 36 H 7.302251 8.319306 9.606204 10.030534 9.211745 37 H 8.342864 9.153814 10.523855 11.167542 10.521946 38 H 10.066852 10.649176 12.035354 12.863321 12.395617 39 H 8.171933 8.212976 9.498139 10.629539 10.606136 40 H 5.914445 6.148820 7.488504 8.494846 8.333486 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492439 5.717571 6.137522 5.430521 46 H 3.323271 3.655700 4.738556 5.443713 5.226127 47 H 4.009956 4.730028 5.643920 5.965031 5.411112 48 H 2.667389 3.193269 3.931820 4.240540 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951185 4.913306 0.000000 35 H 2.828816 7.122950 4.811887 3.496324 0.000000 36 H 7.851827 8.679520 8.565698 5.249568 5.203899 37 H 9.143886 8.289863 9.273543 5.652612 6.815305 38 H 11.048036 9.038278 10.897394 7.041284 8.943655 39 H 9.463347 7.351763 9.479903 5.038548 8.087416 40 H 7.142113 6.430581 7.563393 2.781923 5.629958 41 H 3.369128 5.308147 4.159714 3.167092 4.521330 42 H 3.390762 8.069720 4.830281 6.932728 6.061381 43 H 2.135737 8.075735 4.155196 6.558952 4.571772 44 H 2.797206 5.152399 2.705775 3.635796 2.575767 45 H 4.102273 4.582243 3.800278 2.549823 3.015036 46 H 4.249168 7.395448 6.230513 2.672550 3.062344 47 H 4.431904 8.581356 6.845221 3.908531 2.517634 48 H 3.069278 7.893228 5.738728 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715540 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475319 0.000000 41 H 8.220108 8.819058 10.110464 7.368334 5.462797 42 H 11.093415 12.250841 13.935294 11.606029 9.513835 43 H 9.719741 11.165990 13.144025 11.567573 9.251572 44 H 6.045237 7.113533 9.073834 8.325088 6.127991 45 H 4.822882 5.519146 7.348669 6.698196 4.618226 46 H 5.815416 6.883756 8.458288 6.373320 4.036054 47 H 5.374419 6.967096 8.861971 7.529183 5.141324 48 H 6.704217 8.114517 9.926684 8.087039 5.700435 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399382 6.061014 4.768275 4.400703 47 H 4.899459 6.879768 5.990692 4.923654 4.818292 48 H 3.557222 5.138038 4.550294 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820427040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000015 0.000015 -0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2253 201. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 -0.000001013 -0.000000777 2 9 0.000000015 -0.000000203 -0.000000166 3 9 0.000000951 0.000001271 0.000000547 4 8 0.000000232 0.000000303 0.000000168 5 7 -0.000000640 0.000000266 0.000000590 6 7 -0.000000685 0.000000352 0.000000649 7 7 -0.000000801 0.000000708 0.000001110 8 7 0.000000024 -0.000000325 -0.000000386 9 7 -0.000000336 -0.000000075 0.000000093 10 6 -0.000000806 0.000000651 0.000001024 11 6 -0.000000616 0.000000405 0.000000739 12 6 -0.000000376 -0.000000061 0.000000161 13 6 0.000000096 0.000000079 0.000000002 14 6 0.000000273 -0.000000233 -0.000000400 15 6 0.000000748 -0.000000158 -0.000000567 16 6 0.000000126 -0.000000503 -0.000000481 17 6 -0.000000232 -0.000000934 -0.000000657 18 6 -0.000000124 -0.000000634 -0.000000470 19 6 -0.000000304 -0.000000158 -0.000000003 20 6 -0.000000164 -0.000000494 -0.000000328 21 6 -0.000000441 -0.000000818 -0.000000392 22 6 -0.000000445 -0.000000652 -0.000000288 23 6 -0.000000249 -0.000000282 -0.000000110 24 6 0.000000026 -0.000000047 0.000000007 25 6 0.000000088 -0.000000087 -0.000000129 26 6 0.000000302 0.000000324 0.000000086 27 6 0.000000516 0.000000703 0.000000311 28 6 0.000000737 0.000000896 0.000000360 29 6 0.000000643 0.000000759 0.000000271 30 6 0.000000391 0.000000378 0.000000107 31 6 0.000000259 0.000000154 0.000000016 32 1 -0.000000965 0.000000787 0.000001231 33 1 -0.000000583 0.000000422 0.000000688 34 1 0.000000167 0.000000191 0.000000051 35 1 0.000000193 -0.000000413 -0.000000453 36 1 -0.000000390 -0.000001225 -0.000000834 37 1 -0.000000643 -0.000001041 -0.000000521 38 1 -0.000000691 -0.000000848 -0.000000335 39 1 0.000000203 0.000000255 0.000000102 40 1 0.000000277 0.000000048 -0.000000120 41 1 0.000000601 0.000000826 0.000000364 42 1 0.000000794 0.000000933 0.000000333 43 1 0.000000353 0.000000245 0.000000006 44 1 -0.000000487 -0.000000222 0.000000092 45 1 -0.000000533 -0.000000247 0.000000093 46 1 0.000000865 0.000000072 -0.000000460 47 1 0.000000872 -0.000000373 -0.000000819 48 1 0.000000906 0.000000019 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000015 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 62 DE= 7.73D-12 DEPred=-2.84D-11 R=-2.72D-01 Trust test=-2.72D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00246 0.00254 0.00306 0.00333 0.00772 Eigenvalues --- 0.00959 0.01118 0.01326 0.01462 0.01623 Eigenvalues --- 0.01794 0.01875 0.01999 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02188 0.02203 0.02206 0.02218 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02304 Eigenvalues --- 0.02359 0.02484 0.02537 0.03124 0.04153 Eigenvalues --- 0.04361 0.04611 0.04857 0.05103 0.05391 Eigenvalues --- 0.05517 0.05616 0.05973 0.06494 0.06574 Eigenvalues --- 0.07064 0.08254 0.08472 0.09527 0.12712 Eigenvalues --- 0.14777 0.15525 0.15769 0.15913 0.15996 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16024 0.16193 0.16807 0.17923 Eigenvalues --- 0.19016 0.19255 0.20671 0.21980 0.22053 Eigenvalues --- 0.22413 0.22960 0.23222 0.23494 0.23675 Eigenvalues --- 0.24074 0.24550 0.24780 0.24952 0.24995 Eigenvalues --- 0.25004 0.25180 0.25739 0.25806 0.26604 Eigenvalues --- 0.27085 0.28888 0.29344 0.29794 0.30176 Eigenvalues --- 0.32140 0.33472 0.34115 0.34436 0.34494 Eigenvalues --- 0.34577 0.34694 0.34768 0.34817 0.35356 Eigenvalues --- 0.35416 0.35440 0.35463 0.35481 0.35567 Eigenvalues --- 0.35670 0.35905 0.35961 0.36196 0.36540 Eigenvalues --- 0.38187 0.39753 0.41111 0.42130 0.42352 Eigenvalues --- 0.42982 0.43309 0.45400 0.45760 0.46099 Eigenvalues --- 0.46590 0.46802 0.46848 0.47227 0.47675 Eigenvalues --- 0.47797 0.48108 0.49340 0.51284 0.52172 Eigenvalues --- 0.52810 0.53427 0.54085 0.56088 0.59110 Eigenvalues --- 0.63625 0.66133 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.82727256D-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= 2.46375638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.629250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975962 6.687833 2 9 0 -2.023074 10.801311 2.789514 3 9 0 2.366678 9.389051 -0.064357 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114472 11.198076 5.101789 6 7 0 2.091494 10.926233 5.993001 7 7 0 2.730208 12.591039 4.598075 8 7 0 -0.482872 7.381291 6.490172 9 7 0 3.758079 4.204121 11.986494 10 6 0 3.034040 11.786229 5.648969 11 6 0 1.514400 12.187878 4.279503 12 6 0 -0.113715 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334938 4.370521 15 6 0 -1.352038 7.106940 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180347 7.281629 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978132 4.688864 11.273375 20 6 0 0.127339 6.443667 8.683990 21 6 0 -0.105082 6.381597 10.065754 22 6 0 0.823502 5.805746 10.917169 23 6 0 2.016631 5.283163 10.397748 24 6 0 2.264233 5.348883 9.020068 25 6 0 1.326470 5.924107 8.176600 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174312 9.306645 1.956444 28 6 0 1.280405 9.737407 0.642399 29 6 0 0.304994 10.513590 0.034951 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973741 11.838087 6.182009 33 1 0 0.894728 12.578359 3.484233 34 1 0 0.938636 8.021951 5.322107 35 1 0 -2.212218 8.961758 4.133340 36 1 0 -2.730399 7.073624 8.954853 37 1 0 -1.012230 6.804155 10.485760 38 1 0 0.637303 5.764850 11.985029 39 1 0 3.188315 4.946605 8.618762 40 1 0 1.513934 5.969518 7.109688 41 1 0 1.956505 8.704829 2.401816 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610089 11.470835 0.359340 44 1 0 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6.330056 9.535972 4.994584 5.905707 18 C 2.544208 6.351225 8.793633 4.094435 5.323418 19 C 8.192199 11.590944 12.288604 8.010113 9.161416 20 C 3.984201 7.639253 9.498605 4.775619 6.034153 21 C 4.702319 8.726754 10.852351 6.096171 7.023299 22 C 6.076496 9.955774 11.653985 6.985397 7.936027 23 C 6.767348 10.230073 11.244397 6.794668 7.990448 24 C 6.296805 9.323614 9.942847 5.638567 7.133576 25 C 4.981337 8.001704 9.000068 4.499708 6.108531 26 C 5.261461 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176546 30 C 6.917095 2.344368 3.608288 4.794485 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954259 6.967476 6.899095 4.785024 3.122805 33 H 6.805590 3.486273 4.993076 4.257190 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188609 35 H 2.838792 2.285957 6.226517 3.355553 4.123818 36 H 2.450925 7.239294 10.615439 6.058723 6.829366 37 H 4.426880 8.731052 11.375573 6.594114 7.267499 38 H 6.775036 10.816702 12.700916 8.005887 8.782177 39 H 7.122248 9.768126 9.788103 5.827894 7.466646 40 H 4.922785 7.383804 7.992954 3.651868 5.615074 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476171 44 H 4.164285 2.314246 6.132166 3.359784 2.074628 45 H 3.481087 3.835660 6.773970 2.735912 2.038921 46 H 4.215623 4.653040 5.478081 2.613222 5.170097 47 H 3.470090 4.394506 6.577953 3.936961 5.960058 48 H 4.611228 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406668 0.000000 9 N 9.158944 11.224333 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908422 0.000000 11 C 2.204736 1.319930 5.655036 11.321316 2.084722 12 C 2.427756 3.601762 3.378372 10.062867 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932297 3.173269 10.363442 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979695 8.013031 2.306442 7.761697 7.296499 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220295 10.347244 6.488971 1.162684 9.055918 20 C 5.585045 7.826865 2.462587 5.394847 6.797297 21 C 6.485829 8.745945 3.731876 4.832666 7.653243 22 C 7.216274 9.466080 4.877218 3.510043 8.270827 23 C 7.159024 9.356839 5.091051 2.592506 8.116396 24 C 6.348212 8.498233 4.251780 3.513082 7.307279 25 C 5.511318 7.695733 2.870739 4.835946 6.608266 26 C 4.061642 4.396076 4.436533 11.371207 4.692274 27 C 4.445006 4.492914 5.196916 11.546147 4.820962 28 C 5.540768 5.088469 6.546516 12.862528 5.686709 29 C 6.233797 5.569521 7.218165 13.948928 6.370597 30 C 5.967479 5.487223 6.696535 13.814742 6.273238 31 C 4.950141 4.922774 5.370146 12.591622 5.485172 32 H 2.100013 2.149920 6.310261 9.592497 1.081600 33 H 3.233526 2.147043 6.159787 12.272534 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320573 35 H 5.083251 6.149410 3.323127 10.952241 6.148007 36 H 6.845861 8.901776 3.349730 7.715260 8.146550 37 H 6.841748 9.064144 4.071613 5.636331 8.036660 38 H 8.041079 10.273471 5.836191 3.489287 9.063499 39 H 6.622204 8.649460 4.892463 3.495360 7.458145 40 H 5.113667 7.185546 2.522724 5.651199 6.186967 41 H 4.224863 4.530431 4.941353 10.740954 4.604359 42 H 7.184549 6.300254 8.291610 14.951848 7.201572 43 H 6.762872 6.169272 7.455340 14.724574 7.046104 44 H 3.255140 3.966814 4.099974 10.999744 4.117017 45 H 2.502611 4.183026 2.764904 9.243808 3.735767 46 H 5.630406 6.945451 2.992429 9.638432 6.652174 47 H 6.629851 7.923925 3.467623 10.533770 7.737185 48 H 6.094500 6.953718 4.181368 11.328562 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206082 4.787696 4.820753 3.915364 4.675145 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358184 8.983872 8.944992 8.925041 9.262455 20 C 7.370170 5.371396 5.292236 4.935459 5.478752 21 C 8.355616 6.411063 6.535330 6.147796 6.770606 22 C 9.234043 7.494125 7.604139 7.346405 7.885146 23 C 9.239060 7.691973 7.643401 7.547167 7.933270 24 C 8.355061 6.849513 6.613089 6.601599 6.869280 25 C 7.379533 5.649086 5.356438 5.239246 5.559537 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352897 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424035 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865433 3.577862 4.880653 5.914855 34 H 4.332837 2.645473 1.924004 2.496190 3.096275 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126058 5.746089 5.880044 4.951644 5.674298 37 H 8.595694 6.557777 6.822900 6.312844 7.049854 38 H 10.069743 8.353920 8.565220 8.278070 8.865379 39 H 8.606230 7.310144 6.957004 7.078424 7.210521 40 H 6.832127 5.163049 4.640598 4.613826 4.785014 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553791 6.132875 5.436723 6.177139 6.065357 43 H 5.064017 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314055 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130566 8.535670 7.917332 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854911 6.616140 11.508982 7.774887 32 H 6.732516 7.881486 6.995812 8.833155 7.081983 33 H 5.738242 7.638310 7.222411 11.280755 8.078416 34 H 2.456342 4.208235 3.193652 7.119453 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744598 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675366 3.408082 40 H 3.779261 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153361 5.022544 9.905027 6.144474 45 H 2.546481 3.916779 3.536380 8.150692 4.488625 46 H 2.767613 4.804082 4.193188 8.574680 5.087840 47 H 2.691684 4.484087 4.393339 9.424747 5.576530 48 H 3.436137 5.708151 5.405111 10.243403 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045127 9.089732 9.051077 7.944766 6.731770 27 C 8.715139 9.626731 9.389010 8.169858 7.082023 28 C 10.098547 11.010795 10.749378 9.508543 8.444380 29 C 10.856267 11.868248 11.733483 10.547281 9.401767 30 C 10.335024 11.446579 11.474314 10.382465 9.148606 31 C 8.979824 10.114777 10.203107 9.163147 7.898187 32 H 7.841782 8.290650 8.035531 7.286066 6.779498 33 H 9.094828 10.055938 10.113122 9.207949 8.153758 34 H 5.126626 6.019098 5.867296 4.751570 3.563635 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933477 4.253047 5.274655 5.284443 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269431 9.066400 8.697490 7.426865 6.440302 42 H 11.933862 12.934982 12.771598 11.564902 10.440979 43 H 11.062543 12.226338 12.337342 11.291451 10.024925 44 H 7.106642 8.266949 8.584621 7.808181 6.570880 45 H 5.425570 6.531677 6.839291 6.122484 4.929062 46 H 6.445983 7.431453 7.308705 6.148428 4.918936 47 H 6.776863 7.930189 8.081776 7.112766 5.802181 48 H 7.834090 8.936222 8.936436 7.821886 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280132 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319308 9.606205 10.030535 9.211747 37 H 8.342883 9.153832 10.523873 11.167560 10.521963 38 H 10.066864 10.649188 12.035366 12.863333 12.395629 39 H 8.171911 8.212955 9.498119 10.629519 10.606116 40 H 5.914421 6.148796 7.488481 8.494825 8.333465 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738553 5.443709 5.226123 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951180 4.913305 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851830 8.679531 8.565707 5.249571 5.203898 37 H 9.143904 8.289913 9.273581 5.652630 6.815311 38 H 11.048048 9.038311 10.897418 7.041296 8.943658 39 H 9.463327 7.351679 9.479852 5.038526 8.087411 40 H 7.142091 6.430501 7.563341 2.781888 5.629952 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069720 4.830283 6.932728 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249164 7.395448 6.230514 2.672557 3.062344 47 H 4.431903 8.581356 6.845222 3.908535 2.517635 48 H 3.069275 7.893229 5.738729 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298280 4.957897 4.302202 0.000000 40 H 4.757945 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819076 10.110477 7.368312 5.462770 42 H 11.093417 12.250858 13.935306 11.606010 9.513815 43 H 9.719744 11.166008 13.144036 11.567554 9.251552 44 H 6.045247 7.113565 9.073853 8.325053 6.127952 45 H 4.822892 5.519181 7.348688 6.698158 4.618180 46 H 5.815414 6.883755 8.458292 6.373342 4.036080 47 H 5.374411 6.967083 8.861965 7.529209 5.141355 48 H 6.704213 8.114517 9.926686 8.087055 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496668 6.399378 6.061010 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923653 4.818292 48 H 3.557226 5.138037 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822408318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000008 -0.000007 0.000010 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2071 699. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 -0.000000996 -0.000000792 2 9 0.000000010 -0.000000203 -0.000000196 3 9 0.000000946 0.000001275 0.000000543 4 8 0.000000237 0.000000333 0.000000106 5 7 -0.000000576 0.000000233 0.000000423 6 7 -0.000000665 0.000000348 0.000000842 7 7 -0.000000870 0.000000636 0.000001065 8 7 0.000000113 -0.000000317 -0.000000464 9 7 -0.000000372 -0.000000052 0.000000060 10 6 -0.000000841 0.000000661 0.000000958 11 6 -0.000000568 0.000000568 0.000000804 12 6 -0.000000440 -0.000000129 0.000000174 13 6 0.000000115 0.000000091 0.000000016 14 6 0.000000236 -0.000000323 -0.000000287 15 6 0.000000750 -0.000000098 -0.000000541 16 6 -0.000000060 -0.000000408 -0.000000525 17 6 -0.000000368 -0.000000921 -0.000000725 18 6 -0.000000164 -0.000000656 -0.000000340 19 6 -0.000000054 -0.000000315 0.000000222 20 6 -0.000000128 -0.000000521 -0.000000310 21 6 -0.000000488 -0.000000723 -0.000000377 22 6 -0.000000563 -0.000000599 -0.000000242 23 6 -0.000000326 -0.000000242 -0.000000174 24 6 0.000000035 -0.000000031 -0.000000169 25 6 0.000000098 -0.000000165 -0.000000177 26 6 0.000000305 0.000000322 0.000000106 27 6 0.000000565 0.000000696 0.000000262 28 6 0.000000706 0.000000907 0.000000391 29 6 0.000000649 0.000000762 0.000000267 30 6 0.000000420 0.000000375 0.000000082 31 6 0.000000220 0.000000188 0.000000015 32 1 -0.000000967 0.000000778 0.000001228 33 1 -0.000000576 0.000000398 0.000000691 34 1 0.000000141 0.000000163 0.000000082 35 1 0.000000198 -0.000000442 -0.000000471 36 1 -0.000000360 -0.000001245 -0.000000839 37 1 -0.000000627 -0.000001006 -0.000000517 38 1 -0.000000682 -0.000000828 -0.000000276 39 1 0.000000232 0.000000210 0.000000091 40 1 0.000000268 0.000000039 -0.000000144 41 1 0.000000600 0.000000825 0.000000369 42 1 0.000000787 0.000000926 0.000000348 43 1 0.000000350 0.000000240 0.000000004 44 1 -0.000000480 -0.000000213 0.000000094 45 1 -0.000000521 -0.000000233 0.000000121 46 1 0.000000885 0.000000050 -0.000000456 47 1 0.000000893 -0.000000365 -0.000000831 48 1 0.000000912 0.000000009 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000042 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 63 DE= -5.96D-11 DEPred=-4.63D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00244 0.00296 0.00309 0.00351 0.00768 Eigenvalues --- 0.00961 0.01115 0.01314 0.01453 0.01622 Eigenvalues --- 0.01795 0.01875 0.02002 0.02052 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02188 0.02203 0.02205 0.02217 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02303 Eigenvalues --- 0.02360 0.02483 0.02532 0.03124 0.04153 Eigenvalues --- 0.04345 0.04611 0.04864 0.05101 0.05386 Eigenvalues --- 0.05519 0.05616 0.05974 0.06493 0.06572 Eigenvalues --- 0.07072 0.08243 0.08453 0.09507 0.12707 Eigenvalues --- 0.14858 0.15452 0.15760 0.15908 0.15995 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16023 0.16191 0.16849 0.17901 Eigenvalues --- 0.19017 0.19181 0.20676 0.21899 0.22048 Eigenvalues --- 0.22421 0.22956 0.23215 0.23473 0.23663 Eigenvalues --- 0.24065 0.24531 0.24764 0.24945 0.24995 Eigenvalues --- 0.25003 0.25156 0.25736 0.25798 0.26506 Eigenvalues --- 0.27063 0.28894 0.29339 0.29786 0.30165 Eigenvalues --- 0.32114 0.33467 0.34107 0.34428 0.34494 Eigenvalues --- 0.34575 0.34692 0.34763 0.34810 0.35356 Eigenvalues --- 0.35415 0.35439 0.35463 0.35478 0.35568 Eigenvalues --- 0.35668 0.35906 0.35960 0.36195 0.36537 Eigenvalues --- 0.38107 0.39700 0.41096 0.42114 0.42351 Eigenvalues --- 0.42977 0.43243 0.45400 0.45699 0.46084 Eigenvalues --- 0.46584 0.46802 0.46844 0.47205 0.47680 Eigenvalues --- 0.47784 0.48104 0.49309 0.51256 0.52147 Eigenvalues --- 0.52732 0.53426 0.54089 0.56051 0.59068 Eigenvalues --- 0.63610 0.66088 1.26777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.30458655D-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= 2.44263874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.485561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975982 6.687839 2 9 0 -2.023080 10.801297 2.789505 3 9 0 2.366694 9.389067 -0.064347 4 8 0 1.086733 8.437002 4.451648 5 7 0 1.114456 11.198088 5.101790 6 7 0 2.091476 10.926256 5.993007 7 7 0 2.730181 12.591064 4.598080 8 7 0 -0.482869 7.381282 6.490168 9 7 0 3.758068 4.204085 11.986486 10 6 0 3.034016 11.786260 5.648978 11 6 0 1.514378 12.187893 4.279505 12 6 0 -0.113725 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347728 8.334930 4.370519 15 6 0 -1.352019 7.106931 3.450614 16 6 0 -1.466688 7.890380 5.802417 17 6 0 -2.180337 7.281650 8.048485 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978124 4.688835 11.273368 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105053 6.381645 10.065759 22 6 0 0.823527 5.805785 10.917172 23 6 0 2.016627 5.283144 10.397742 24 6 0 2.264204 5.348814 9.020055 25 6 0 1.326445 5.924047 8.176589 26 6 0 0.056272 9.652058 2.717140 27 6 0 1.174320 9.306653 1.956449 28 6 0 1.280416 9.737415 0.642404 29 6 0 0.305001 10.513590 0.034951 30 6 0 -0.814913 10.866127 0.781473 31 6 0 -0.918333 10.434423 2.093899 32 1 0 3.973714 11.838126 6.182021 33 1 0 0.894706 12.578366 3.484231 34 1 0 0.938640 8.021956 5.322109 35 1 0 -2.212215 8.961744 4.133332 36 1 0 -2.730386 7.073653 8.954864 37 1 0 -1.012177 6.804250 10.485770 38 1 0 0.637349 5.764929 11.985038 39 1 0 3.188263 4.946489 8.618743 40 1 0 1.513888 5.969419 7.109673 41 1 0 1.956516 8.704843 2.401824 42 1 0 0.423451 10.832040 -0.994593 43 1 0 -1.610090 11.470822 0.359332 44 1 0 -0.937224 11.094415 4.812063 45 1 0 -0.271827 10.114800 6.132279 46 1 0 -0.462514 6.499239 3.630772 47 1 0 -2.238514 6.494172 3.634456 48 1 0 -1.357592 7.412348 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647758 4.245414 4.789462 0.000000 5 N 5.432432 3.917682 5.615126 2.836732 0.000000 6 N 5.892364 5.216091 6.255417 3.095429 1.350085 7 N 7.619833 5.391447 5.667728 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364292 9 N 9.351797 12.709419 13.192519 9.045850 10.163848 10 C 7.179431 5.892448 6.231688 4.055001 2.080883 11 C 6.601073 4.081219 5.237262 3.779113 1.347518 12 C 4.085560 3.020717 5.826394 2.423343 1.443769 13 C 4.035291 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718260 3.812575 5.602850 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330049 9.535971 4.994579 5.905689 18 C 2.544208 6.351224 8.793632 4.094433 5.323415 19 C 8.192198 11.590952 12.288606 8.010117 9.161441 20 C 3.984200 7.639255 9.498604 4.775619 6.034160 21 C 4.702320 8.726742 10.852335 6.096153 7.023269 22 C 6.076496 9.955766 11.653971 6.985383 7.936008 23 C 6.767347 10.230079 11.244398 6.794672 7.990468 24 C 6.296803 9.323633 9.942863 5.638589 7.133634 25 C 4.981335 8.001722 9.000084 4.499732 6.108587 26 C 5.261455 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917089 2.344368 3.608288 4.794485 4.743185 31 C 5.596690 1.356071 4.067210 3.683607 3.709828 32 H 7.954236 6.967475 6.899096 4.785029 3.122804 33 H 6.805566 3.486271 4.993073 4.257190 2.137746 34 H 4.132649 4.786502 5.737791 0.975652 3.188615 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058718 6.829344 37 H 4.426882 8.731025 11.375544 6.594082 7.267435 38 H 6.775037 10.816687 12.700894 8.005865 8.782138 39 H 7.122245 9.768156 9.788132 5.827932 7.466734 40 H 4.922780 7.383836 7.992986 3.651920 5.615168 41 H 6.564184 4.514709 2.591990 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354613 2.554323 4.508660 5.764023 5.476170 44 H 4.164258 2.314247 6.132166 3.359783 2.074628 45 H 3.481061 3.835662 6.773969 2.735912 2.038921 46 H 4.215637 4.653043 5.478087 2.613222 5.170098 47 H 3.470113 4.394506 6.577956 3.936960 5.960059 48 H 4.611241 3.475405 4.884449 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409224 6.406678 0.000000 9 N 9.158979 11.224371 7.634765 0.000000 10 C 1.321493 1.358091 5.699115 9.908463 0.000000 11 C 2.204736 1.319930 5.655045 11.321347 2.084722 12 C 2.427756 3.601762 3.378379 10.062885 3.467303 13 C 3.305714 4.411515 2.978565 10.030045 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932299 3.173260 10.363427 6.779840 16 C 4.681175 6.415650 1.303872 8.895480 5.954641 17 C 5.979676 8.013013 2.306443 7.761695 7.296480 18 C 5.196120 7.335220 1.378391 6.864398 6.497902 19 C 8.220327 10.347278 6.488971 1.162684 9.055955 20 C 5.585054 7.826874 2.462587 5.394847 6.797306 21 C 6.485795 8.745911 3.731872 4.832667 7.653207 22 C 7.216253 9.466058 4.877215 3.510044 8.270804 23 C 7.159051 9.356866 5.091051 2.592507 8.116426 24 C 6.348284 8.498305 4.251784 3.513082 7.307358 25 C 5.511388 7.695799 2.870743 4.835946 6.608340 26 C 4.061643 4.396076 4.436534 11.371213 4.692275 27 C 4.445007 4.492914 5.196916 11.546151 4.820963 28 C 5.540769 5.088468 6.546516 12.862531 5.686709 29 C 6.233797 5.569520 7.218166 13.948933 6.370597 30 C 5.967479 5.487221 6.696536 13.814748 6.273237 31 C 4.950141 4.922772 5.370147 12.591629 5.485172 32 H 2.100013 2.149920 6.310273 9.592545 1.081600 33 H 3.233526 2.147043 6.159793 12.272562 3.144870 34 H 3.195950 4.960906 1.948207 8.181640 4.320582 35 H 5.083253 6.149410 3.323128 10.952243 6.148009 36 H 6.845837 8.901751 3.349730 7.715257 8.146525 37 H 6.841674 9.064069 4.071605 5.636333 8.036582 38 H 8.041033 10.273423 5.836187 3.489287 9.063448 39 H 6.622314 8.649572 4.892469 3.495359 7.458268 40 H 5.113783 7.185656 2.522733 5.651200 6.187087 41 H 4.224865 4.530432 4.941353 10.740957 4.604360 42 H 7.184549 6.300252 8.291610 14.951852 7.201571 43 H 6.762872 6.169270 7.455341 14.724581 7.046103 44 H 3.255139 3.966814 4.099980 10.999762 4.117016 45 H 2.502610 4.183025 2.764913 9.243827 3.735766 46 H 5.630409 6.945454 2.992417 9.638412 6.652177 47 H 6.629853 7.923926 3.467614 10.533750 7.737187 48 H 6.094501 6.953719 4.181360 11.328547 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206064 4.787679 4.820747 3.915364 4.675153 18 C 6.660398 4.388096 4.276857 3.672041 4.348345 19 C 10.358211 8.983888 8.944998 8.925040 9.262441 20 C 7.370177 5.371399 5.292237 4.935458 5.478745 21 C 8.355586 6.411039 6.535314 6.147790 6.770606 22 C 9.234024 7.494109 7.604127 7.346400 7.885143 23 C 9.239082 7.691987 7.643406 7.547166 7.933257 24 C 8.355122 6.849553 6.613110 6.601601 6.869259 25 C 7.379590 5.649127 5.356461 5.239249 5.559517 26 C 3.316250 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623908 3.667929 28 C 4.391819 4.724888 3.809145 4.772100 4.662103 29 C 4.720394 5.084929 4.352898 5.125936 5.100765 30 C 4.405552 4.397897 3.851229 4.424036 4.641589 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332843 2.645477 1.924004 2.496188 3.096269 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126035 5.746070 5.880036 4.951644 5.674308 37 H 8.595627 6.557725 6.822868 6.312834 7.049860 38 H 10.069701 8.353890 8.565201 8.278064 8.865379 39 H 8.606323 7.310205 6.957039 7.078429 7.210494 40 H 6.832222 5.163119 4.640642 4.613833 4.784984 41 H 3.981558 3.819016 2.722644 3.864017 3.820955 42 H 5.553788 6.132875 5.436723 6.177140 6.065360 43 H 5.064015 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741935 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979243 4.408032 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454114 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243429 6.564561 10.553812 7.385977 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991055 8.560669 12.937364 9.560424 30 C 5.872798 8.217197 7.969605 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508989 7.774888 32 H 6.732516 7.881467 6.995811 8.833198 7.081995 33 H 5.738238 7.638292 7.222408 11.280780 8.078422 34 H 2.456341 4.208230 3.193650 7.119457 3.801505 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744606 2.729523 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672766 3.408477 39 H 6.186013 5.882179 4.633841 2.675365 3.408082 40 H 3.779265 4.031206 2.684853 4.595677 2.150788 41 H 4.893435 7.143096 6.287791 9.791644 6.922745 42 H 7.643646 10.057944 9.637376 13.955938 10.631109 43 H 6.516694 8.774817 8.669027 13.644165 9.878810 44 H 3.395139 5.153342 5.022539 9.905043 6.144477 45 H 2.546477 3.916759 3.536376 8.150710 4.488630 46 H 2.767613 4.804089 4.193184 8.574662 5.087830 47 H 2.691685 4.484101 4.393338 9.424730 5.576523 48 H 3.436137 5.708159 5.405109 10.243388 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045112 9.089721 9.051081 7.944786 6.731790 27 C 8.715124 9.626718 9.389012 8.169876 7.082042 28 C 10.098531 11.010782 10.749380 9.508559 8.444397 29 C 10.856253 11.868236 11.733485 10.547298 9.401783 30 C 10.335011 11.446569 11.474317 10.382483 9.148623 31 C 8.979810 10.114767 10.203112 9.163166 7.898205 32 H 7.841745 8.290626 8.035565 7.286154 6.779578 33 H 9.094800 10.055920 10.113141 9.208002 8.153808 34 H 5.126610 6.019086 5.867299 4.751591 3.563660 35 H 6.803730 8.074422 8.405834 7.547957 6.172329 36 H 2.933485 4.253051 5.274652 5.284434 4.287794 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407482 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269414 9.066386 8.697491 7.426883 6.440321 42 H 11.933848 12.934970 12.771600 11.564918 10.440995 43 H 11.062530 12.226329 12.337346 11.291469 10.024942 44 H 7.106619 8.266935 8.584633 7.808219 6.570916 45 H 5.425544 6.531662 6.839305 6.122526 4.929106 46 H 6.445980 7.431447 7.308687 6.148401 4.918909 47 H 6.776871 7.930191 8.081761 7.112735 5.802150 48 H 7.834088 8.936216 8.936423 7.821867 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508010 7.280132 7.282970 33 H 3.139216 3.621658 4.036800 4.063075 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302248 8.319304 9.606203 10.030532 9.211743 37 H 8.342853 9.153802 10.523843 11.167532 10.521935 38 H 10.066844 10.649166 12.035345 12.863313 12.395610 39 H 8.171944 8.212987 9.498149 10.629548 10.606146 40 H 5.914458 6.148833 7.488515 8.494856 8.333497 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655703 4.738558 5.443715 5.226127 47 H 4.009957 4.730031 5.643923 5.965034 5.411113 48 H 2.667391 3.193273 3.931824 4.240543 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951190 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851824 8.679506 8.565686 5.249565 5.203899 37 H 9.143875 8.289830 9.273519 5.652600 6.815302 38 H 11.048029 9.038256 10.897380 7.041276 8.943653 39 H 9.463358 7.351817 9.479935 5.038561 8.087419 40 H 7.142125 6.430630 7.563425 2.781942 5.629961 41 H 3.369128 5.308148 4.159714 3.167092 4.521331 42 H 3.390762 8.069719 4.830279 6.932728 6.061382 43 H 2.135737 8.075734 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705775 3.635797 2.575765 45 H 4.102274 4.582242 3.800278 2.549824 3.015035 46 H 4.249168 7.395452 6.230514 2.672549 3.062344 47 H 4.431904 8.581359 6.845221 3.908530 2.517634 48 H 3.069278 7.893231 5.738729 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.715544 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757933 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819046 10.110454 7.368345 5.462811 42 H 11.093415 12.250830 13.935286 11.606038 9.513845 43 H 9.719739 11.165981 13.144019 11.567583 9.251582 44 H 6.045226 7.113514 9.073823 8.325109 6.128013 45 H 4.822869 5.519125 7.348657 6.698221 4.618253 46 H 5.815423 6.883760 8.458289 6.373308 4.036040 47 H 5.374428 6.967105 8.861975 7.529166 5.141305 48 H 6.704222 8.114519 9.926685 8.087031 5.700427 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496672 6.399383 6.061014 4.768275 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818292 48 H 3.557226 5.138041 4.550295 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819760456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000013 -0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3257 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000295 -0.000000957 -0.000000710 2 9 0.000000010 -0.000000197 -0.000000163 3 9 0.000000968 0.000001257 0.000000539 4 8 0.000000247 0.000000301 0.000000155 5 7 -0.000000568 0.000000284 0.000000674 6 7 -0.000000736 0.000000326 0.000000562 7 7 -0.000000698 0.000000773 0.000001101 8 7 0.000000037 -0.000000380 -0.000000223 9 7 -0.000000293 -0.000000093 0.000000135 10 6 -0.000000852 0.000000628 0.000001071 11 6 -0.000000754 0.000000281 0.000000722 12 6 -0.000000322 0.000000014 0.000000174 13 6 0.000000070 0.000000068 -0.000000005 14 6 0.000000298 -0.000000234 -0.000000488 15 6 0.000000774 -0.000000110 -0.000000553 16 6 0.000000288 -0.000000562 -0.000000339 17 6 -0.000000141 -0.000001021 -0.000000719 18 6 -0.000000081 -0.000000563 -0.000000558 19 6 -0.000000359 -0.000000129 -0.000000062 20 6 -0.000000204 -0.000000495 -0.000000340 21 6 -0.000000418 -0.000000760 -0.000000467 22 6 -0.000000491 -0.000000668 -0.000000296 23 6 -0.000000222 -0.000000297 -0.000000073 24 6 0.000000056 -0.000000024 0.000000013 25 6 -0.000000036 -0.000000083 -0.000000168 26 6 0.000000295 0.000000316 0.000000105 27 6 0.000000537 0.000000690 0.000000307 28 6 0.000000687 0.000000922 0.000000370 29 6 0.000000669 0.000000746 0.000000271 30 6 0.000000398 0.000000381 0.000000102 31 6 0.000000238 0.000000164 -0.000000004 32 1 -0.000000946 0.000000784 0.000001228 33 1 -0.000000580 0.000000443 0.000000668 34 1 0.000000154 0.000000155 0.000000057 35 1 0.000000147 -0.000000410 -0.000000478 36 1 -0.000000397 -0.000001223 -0.000000865 37 1 -0.000000628 -0.000001075 -0.000000527 38 1 -0.000000698 -0.000000861 -0.000000342 39 1 0.000000210 0.000000274 0.000000098 40 1 0.000000291 0.000000070 -0.000000077 41 1 0.000000592 0.000000819 0.000000354 42 1 0.000000789 0.000000931 0.000000337 43 1 0.000000354 0.000000245 0.000000006 44 1 -0.000000514 -0.000000213 0.000000090 45 1 -0.000000529 -0.000000247 0.000000079 46 1 0.000000878 0.000000071 -0.000000441 47 1 0.000000864 -0.000000372 -0.000000815 48 1 0.000000908 0.000000031 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000041 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 64 DE= 4.64D-11 DEPred=-1.49D-11 R=-3.12D+00 Trust test=-3.12D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00225 0.00250 0.00307 0.00332 0.00774 Eigenvalues --- 0.00959 0.01119 0.01328 0.01466 0.01623 Eigenvalues --- 0.01795 0.01875 0.02001 0.02053 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02181 Eigenvalues --- 0.02188 0.02203 0.02206 0.02220 0.02229 Eigenvalues --- 0.02235 0.02255 0.02263 0.02293 0.02309 Eigenvalues --- 0.02360 0.02484 0.02534 0.03124 0.04153 Eigenvalues --- 0.04365 0.04613 0.04860 0.05102 0.05397 Eigenvalues --- 0.05520 0.05617 0.05974 0.06495 0.06586 Eigenvalues --- 0.07082 0.08257 0.08472 0.09536 0.12722 Eigenvalues --- 0.14903 0.15535 0.15777 0.15913 0.15996 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16024 0.16197 0.16866 0.17932 Eigenvalues --- 0.19010 0.19257 0.20676 0.22018 0.22059 Eigenvalues --- 0.22427 0.22957 0.23232 0.23506 0.23677 Eigenvalues --- 0.24079 0.24561 0.24803 0.24962 0.24996 Eigenvalues --- 0.25003 0.25194 0.25733 0.25811 0.26659 Eigenvalues --- 0.27090 0.28915 0.29352 0.29793 0.30181 Eigenvalues --- 0.32165 0.33471 0.34111 0.34434 0.34495 Eigenvalues --- 0.34577 0.34694 0.34772 0.34824 0.35355 Eigenvalues --- 0.35415 0.35439 0.35463 0.35481 0.35566 Eigenvalues --- 0.35670 0.35909 0.35960 0.36197 0.36533 Eigenvalues --- 0.38184 0.39767 0.41177 0.42135 0.42352 Eigenvalues --- 0.42982 0.43324 0.45402 0.45810 0.46071 Eigenvalues --- 0.46601 0.46802 0.46853 0.47244 0.47689 Eigenvalues --- 0.47795 0.48108 0.49361 0.51275 0.52201 Eigenvalues --- 0.52841 0.53429 0.54084 0.56096 0.59104 Eigenvalues --- 0.63686 0.66134 1.26798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.91160095D-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= 2.24748885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005502 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11734 -0.00000 0.00000 -0.00001 -0.00001 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00707 D4 -3.10947 0.00000 0.00000 -0.00001 -0.00001 -3.10947 D5 1.23066 0.00000 0.00000 -0.00001 -0.00001 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00001 -0.00001 -0.87695 D7 -2.97332 0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D9 3.11117 0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 -0.00000 0.00000 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0.01308 D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 0.89589 -0.00000 0.00000 -0.00000 -0.00000 0.89589 D31 3.01360 -0.00000 0.00000 -0.00000 -0.00000 3.01360 D32 -1.15598 -0.00000 0.00000 -0.00000 -0.00000 -1.15599 D33 3.02967 0.00000 0.00000 -0.00000 -0.00000 3.02967 D34 -1.13580 -0.00000 0.00000 -0.00000 -0.00000 -1.13581 D35 0.97780 -0.00000 0.00000 -0.00000 -0.00000 0.97779 D36 -1.16599 0.00000 0.00000 -0.00000 -0.00000 -1.16600 D37 0.95172 0.00000 0.00000 -0.00000 -0.00000 0.95171 D38 3.06532 -0.00000 0.00000 -0.00000 -0.00000 3.06531 D39 -1.04510 0.00000 0.00000 -0.00000 -0.00000 -1.04510 D40 1.08475 -0.00000 0.00000 -0.00000 -0.00000 1.08475 D41 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D42 3.12352 0.00000 0.00000 -0.00000 -0.00000 3.12352 D43 -1.02981 -0.00000 0.00000 -0.00000 -0.00000 -1.02981 D44 1.03377 0.00000 0.00000 -0.00000 -0.00000 1.03377 D45 1.01711 -0.00000 0.00000 -0.00000 -0.00000 1.01711 D46 -3.13622 -0.00000 0.00000 -0.00000 -0.00000 -3.13622 D47 -1.07264 0.00000 0.00000 -0.00000 -0.00000 -1.07264 D48 -0.01903 0.00000 0.00000 0.00000 0.00000 -0.01903 D49 3.13949 -0.00000 0.00000 0.00000 0.00000 3.13949 D50 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06443 D51 -1.06024 -0.00000 0.00000 0.00000 0.00000 -1.06024 D52 -2.11539 0.00000 0.00000 0.00000 0.00000 -2.11539 D53 1.04313 0.00000 0.00000 0.00000 0.00000 1.04313 D54 1.00317 0.00000 0.00000 -0.00000 -0.00000 1.00317 D55 3.09953 0.00000 0.00000 -0.00000 -0.00000 3.09953 D56 -1.09086 0.00000 0.00000 -0.00000 -0.00000 -1.09086 D57 -1.13697 -0.00000 0.00000 -0.00000 -0.00000 -1.13697 D58 0.95939 -0.00000 0.00000 -0.00000 -0.00000 0.95939 D59 3.05219 -0.00000 0.00000 -0.00000 -0.00000 3.05218 D60 3.08157 0.00000 0.00000 -0.00000 -0.00000 3.08157 D61 -1.10526 0.00000 0.00000 -0.00000 -0.00000 -1.10526 D62 0.98754 0.00000 0.00000 -0.00000 -0.00000 0.98754 D63 2.35688 0.00000 0.00000 0.00004 0.00004 2.35692 D64 -0.81163 0.00000 0.00000 0.00003 0.00003 -0.81160 D65 -1.77671 0.00000 0.00000 0.00004 0.00004 -1.77667 D66 1.33797 0.00000 0.00000 0.00003 0.00003 1.33800 D67 0.29653 0.00000 0.00000 0.00004 0.00004 0.29657 D68 -2.87198 0.00000 0.00000 0.00003 0.00003 -2.87195 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13734 -0.00000 0.00000 -0.00000 -0.00000 -3.13734 D71 3.10125 0.00000 0.00000 0.00001 0.00001 3.10126 D72 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02335 D73 2.86511 0.00000 0.00000 0.00006 0.00006 2.86517 D74 -0.27921 0.00000 0.00000 0.00006 0.00006 -0.27916 D75 -0.29433 0.00000 0.00000 0.00006 0.00006 -0.29427 D76 2.84452 0.00000 0.00000 0.00006 0.00006 2.84459 D77 3.12709 0.00000 0.00000 0.00000 0.00000 3.12710 D78 -0.03517 0.00000 0.00000 0.00001 0.00001 -0.03517 D79 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D80 3.10912 0.00000 0.00000 0.00001 0.00001 3.10913 D81 -3.13021 -0.00000 0.00000 -0.00000 -0.00000 -3.13022 D82 0.00397 0.00000 0.00000 -0.00000 -0.00000 0.00397 D83 0.00871 -0.00000 0.00000 -0.00000 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-0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.660393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961565 7.975950 6.687830 2 9 0 -2.023071 10.801320 2.789519 3 9 0 2.366668 9.389041 -0.064362 4 8 0 1.086723 8.436986 4.451640 5 7 0 1.114482 11.198069 5.101788 6 7 0 2.091505 10.926219 5.992997 7 7 0 2.730225 12.591023 4.598072 8 7 0 -0.482874 7.381297 6.490174 9 7 0 3.758088 4.204145 11.986499 10 6 0 3.034055 11.786211 5.648965 11 6 0 1.514414 12.187869 4.279502 12 6 0 -0.113708 10.439112 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347738 8.334943 4.370523 15 6 0 -1.352050 7.106947 3.450613 16 6 0 -1.466696 7.890385 5.802420 17 6 0 -2.180354 7.281616 8.048475 18 6 0 -0.859633 7.036325 7.770413 19 6 0 2.978138 4.688883 11.273379 20 6 0 0.127336 6.443668 8.683991 21 6 0 -0.105100 6.381567 10.065751 22 6 0 0.823486 5.805721 10.917166 23 6 0 2.016634 5.283176 10.397750 24 6 0 2.264252 5.348927 9.020075 25 6 0 1.326486 5.924145 8.176606 26 6 0 0.056266 9.652057 2.717139 27 6 0 1.174306 9.306639 1.956441 28 6 0 1.280399 9.737402 0.642396 29 6 0 0.304990 10.513589 0.034950 30 6 0 -0.814916 10.866138 0.781479 31 6 0 -0.918333 10.434434 2.093905 32 1 0 3.973757 11.838062 6.182003 33 1 0 0.894743 12.578354 3.484233 34 1 0 0.938633 8.021948 5.322105 35 1 0 -2.212220 8.961767 4.133345 36 1 0 -2.730408 7.073605 8.954847 37 1 0 -1.012263 6.804095 10.485754 38 1 0 0.637275 5.764800 11.985024 39 1 0 3.188347 4.946677 8.618772 40 1 0 1.513962 5.969579 7.109698 41 1 0 1.956498 8.704819 2.401811 42 1 0 0.423438 10.832039 -0.994594 43 1 0 -1.610088 11.470844 0.359344 44 1 0 -0.937200 11.094424 4.812068 45 1 0 -0.271811 10.114798 6.132281 46 1 0 -0.462549 6.499246 3.630761 47 1 0 -2.238549 6.494196 3.634460 48 1 0 -1.357629 7.412370 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905132 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647767 4.245414 4.789462 0.000000 5 N 5.432471 3.917683 5.615128 2.836730 0.000000 6 N 5.892401 5.216091 6.255417 3.095424 1.350085 7 N 7.619873 5.391449 5.667730 4.469739 2.191958 8 N 2.556676 5.269120 7.423805 2.780960 4.364277 9 N 9.351799 12.709405 13.192515 9.045841 10.163802 10 C 7.179469 5.892449 6.231688 4.054996 2.080882 11 C 6.601113 4.081222 5.237264 3.779110 1.347518 12 C 4.085597 3.020716 5.826395 2.423344 1.443768 13 C 4.035306 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718236 3.812572 5.602844 2.952740 5.054447 16 C 1.739513 4.226189 7.166574 2.939954 4.253720 17 C 1.715735 6.330061 9.535973 4.994587 5.905718 18 C 2.544209 6.351226 8.793633 4.094436 5.323419 19 C 8.192200 11.590939 12.288603 8.010109 9.161400 20 C 3.984201 7.639252 9.498606 4.775618 6.034149 21 C 4.702319 8.726762 10.852360 6.096181 7.023317 22 C 6.076495 9.955780 11.653993 6.985404 7.936039 23 C 6.767349 10.230070 11.244396 6.794666 7.990435 24 C 6.296807 9.323602 9.942837 5.638553 7.133540 25 C 4.981339 8.001692 9.000058 4.499692 6.108496 26 C 5.261466 2.376907 3.625450 2.355150 3.032577 27 C 6.423566 3.626473 2.347800 2.643858 3.670734 28 C 7.592380 4.081050 1.341955 4.029755 4.695450 29 C 7.833952 3.618052 2.350530 4.942726 5.176547 30 C 6.917099 2.344368 3.608288 4.794485 4.743187 31 C 5.596703 1.356071 4.067210 3.683607 3.709830 32 H 7.954273 6.967476 6.899095 4.785022 3.122804 33 H 6.805605 3.486275 4.993077 4.257190 2.137746 34 H 4.132658 4.786501 5.737792 0.975652 3.188605 35 H 2.838793 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239299 10.615440 6.058727 6.829381 37 H 4.426878 8.731070 11.375591 6.594134 7.267540 38 H 6.775035 10.816713 12.700930 8.005901 8.782201 39 H 7.122250 9.768107 9.788083 5.827870 7.466591 40 H 4.922788 7.383784 7.992932 3.651835 5.615015 41 H 6.564187 4.514709 2.591989 2.242775 3.770300 42 H 8.867645 4.506202 2.593014 5.986459 6.146332 43 H 7.354624 2.554323 4.508660 5.764023 5.476172 44 H 4.164302 2.314245 6.132165 3.359784 2.074628 45 H 3.481104 3.835659 6.773971 2.735913 2.038921 46 H 4.215615 4.653038 5.478076 2.613221 5.170095 47 H 3.470074 4.394505 6.577951 3.936960 5.960058 48 H 4.611219 3.475399 4.884447 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406661 0.000000 9 N 9.158922 11.224308 7.634765 0.000000 10 C 1.321493 1.358091 5.699095 9.908395 0.000000 11 C 2.204736 1.319930 5.655031 11.321295 2.084722 12 C 2.427756 3.601762 3.378367 10.062856 3.467303 13 C 3.305711 4.411513 2.978560 10.030033 4.294135 14 C 4.601687 5.898795 2.479990 10.056641 5.722392 15 C 5.736604 6.932296 3.173275 10.363452 6.779836 16 C 4.681175 6.415653 1.303872 8.895480 5.954642 17 C 5.979707 8.013044 2.306442 7.761698 7.296511 18 C 5.196123 7.335223 1.378391 6.864399 6.497904 19 C 8.220275 10.347222 6.488971 1.162684 9.055895 20 C 5.585039 7.826860 2.462587 5.394848 6.797290 21 C 6.485850 8.745966 3.731878 4.832666 7.653265 22 C 7.216287 9.466093 4.877219 3.510043 8.270841 23 C 7.159008 9.356822 5.091051 2.592507 8.116377 24 C 6.348167 8.498188 4.251778 3.513082 7.307229 25 C 5.511274 7.695690 2.870736 4.835946 6.608220 26 C 4.061641 4.396076 4.436532 11.371203 4.692274 27 C 4.445006 4.492914 5.196915 11.546144 4.820962 28 C 5.540768 5.088470 6.546516 12.862525 5.686709 29 C 6.233797 5.569522 7.218165 13.948925 6.370598 30 C 5.967479 5.487224 6.696534 13.814738 6.273238 31 C 4.950141 4.922774 5.370145 12.591617 5.485173 32 H 2.100013 2.149920 6.310253 9.592465 1.081600 33 H 3.233526 2.147043 6.159782 12.272516 3.144870 34 H 3.195935 4.960894 1.948205 8.181632 4.320567 35 H 5.083249 6.149409 3.323126 10.952240 6.148006 36 H 6.845876 8.901792 3.349730 7.715263 8.146566 37 H 6.841794 9.064191 4.071617 5.636330 8.036709 38 H 8.041107 10.273500 5.836194 3.489287 9.063530 39 H 6.622135 8.649389 4.892460 3.495360 7.458068 40 H 5.113595 7.185477 2.522718 5.651199 6.186892 41 H 4.224863 4.530430 4.941352 10.740952 4.604358 42 H 7.184550 6.300255 8.291609 14.951845 7.201572 43 H 6.762873 6.169273 7.455339 14.724570 7.046105 44 H 3.255140 3.966814 4.099971 10.999733 4.117017 45 H 2.502611 4.183026 2.764899 9.243796 3.735768 46 H 5.630404 6.945448 2.992436 9.638445 6.652171 47 H 6.629849 7.923924 3.467629 10.533781 7.737183 48 H 6.094499 6.953717 4.181373 11.328573 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969357 2.523794 1.504032 2.481515 17 C 7.206094 4.787707 4.820758 3.915364 4.675140 18 C 6.660403 4.388102 4.276860 3.672043 4.348349 19 C 10.358166 8.983862 8.944987 8.925042 9.262464 20 C 7.370166 5.371394 5.292236 4.935460 5.478756 21 C 8.355635 6.411078 6.535339 6.147799 6.770607 22 C 9.234055 7.494134 7.604145 7.346408 7.885149 23 C 9.239046 7.691965 7.643397 7.547168 7.933278 24 C 8.355023 6.849487 6.613075 6.601597 6.869292 25 C 7.379497 5.649061 5.356423 5.239244 5.559549 26 C 3.316250 2.517183 1.524913 2.537656 2.999820 27 C 3.716688 3.582795 2.533334 3.623906 3.667924 28 C 4.391821 4.724888 3.809145 4.772099 4.662098 29 C 4.720396 5.084929 4.352898 5.125935 5.100759 30 C 4.405555 4.397897 3.851229 4.424035 4.641584 31 C 3.710745 3.113914 2.564684 3.126539 3.619521 32 H 3.128936 4.453168 5.221415 6.623565 7.629427 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332833 2.645471 1.924003 2.496190 3.096279 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126073 5.746102 5.880048 4.951643 5.674291 37 H 8.595736 6.557809 6.822919 6.312850 7.049850 38 H 10.069769 8.353939 8.565233 8.278075 8.865379 39 H 8.606171 7.310105 6.956982 7.078420 7.210537 40 H 6.832067 5.163005 4.640571 4.613821 4.785032 41 H 3.981557 3.819017 2.722644 3.864015 3.820951 42 H 5.553791 6.132875 5.436723 6.177139 6.065355 43 H 5.064018 5.079076 4.700319 5.098261 5.354075 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057201 4.220067 2.781304 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718857 1.402549 22 C 5.979246 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543670 4.943057 3.763990 2.454114 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248568 5.763375 10.314052 6.775110 27 C 4.875676 7.243434 6.564564 10.553806 7.385978 28 C 6.130567 8.535672 7.917333 11.890654 8.766155 29 C 6.579041 8.991060 8.560671 12.937357 9.560425 30 C 5.872799 8.217204 7.969608 12.752478 9.104711 31 C 4.530560 6.854915 6.616141 11.508978 7.774887 32 H 6.732516 7.881498 6.995812 8.833128 7.081976 33 H 5.738244 7.638322 7.222413 11.280740 8.078413 34 H 2.456342 4.208238 3.193654 7.119450 3.801506 35 H 2.118839 4.260535 4.331867 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829094 2.744593 2.729525 4.584514 2.162162 38 H 6.867997 5.073084 4.649780 2.672765 3.408477 39 H 6.186006 5.882188 4.633842 2.675366 3.408082 40 H 3.779258 4.031217 2.684855 4.595676 2.150788 41 H 4.893434 7.143099 6.287794 9.791640 6.922747 42 H 7.643647 10.057949 9.637378 13.955932 10.631109 43 H 6.516696 8.774825 8.669029 13.644155 9.878809 44 H 3.395148 5.153374 5.022547 9.905017 6.144473 45 H 2.546482 3.916792 3.536383 8.150682 4.488623 46 H 2.767613 4.804077 4.193191 8.574693 5.087847 47 H 2.691682 4.484077 4.393338 9.424758 5.576534 48 H 3.436137 5.708146 5.405112 10.243412 6.527933 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045137 9.089739 9.051074 7.944754 6.731757 27 C 8.715149 9.626738 9.389008 8.169846 7.082010 28 C 10.098556 11.010803 10.749377 9.508531 8.444369 29 C 10.856276 11.868255 11.733481 10.547270 9.401756 30 C 10.335033 11.446586 11.474311 10.382453 9.148595 31 C 8.979833 10.114784 10.203104 9.163135 7.898175 32 H 7.841805 8.290664 8.035508 7.286010 6.779447 33 H 9.094846 10.055950 10.113110 9.207916 8.153727 34 H 5.126636 6.019105 5.867294 4.751556 3.563619 35 H 6.803736 8.074426 8.405832 7.547949 6.172320 36 H 2.933473 4.253045 5.274658 5.284448 4.287808 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269441 9.066408 8.697489 7.426853 6.440289 42 H 11.933871 12.934989 12.771596 11.564891 10.440969 43 H 11.062552 12.226344 12.337339 11.291440 10.024914 44 H 7.106658 8.266959 8.584613 7.808158 6.570857 45 H 5.425586 6.531688 6.839282 6.122458 4.929035 46 H 6.445984 7.431458 7.308716 6.148445 4.918952 47 H 6.776857 7.930187 8.081785 7.112784 5.802200 48 H 7.834091 8.936225 8.936445 7.821898 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508010 7.280133 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302257 8.319310 9.606207 10.030538 9.211751 37 H 8.342902 9.153851 10.523891 11.167578 10.521981 38 H 10.066877 10.649201 12.035380 12.863346 12.395641 39 H 8.171891 8.212934 9.498099 10.629500 10.606097 40 H 5.914397 6.148771 7.488460 8.494804 8.333445 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323265 3.655694 4.738548 5.443705 5.226119 47 H 4.009955 4.730028 5.643919 5.965030 5.411110 48 H 2.667389 3.193271 3.931821 4.240537 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951174 4.913302 0.000000 35 H 2.828817 7.122947 4.811888 3.496324 0.000000 36 H 7.851834 8.679547 8.565722 5.249574 5.203898 37 H 9.143922 8.289964 9.273620 5.652648 6.815317 38 H 11.048059 9.038345 10.897442 7.041308 8.943661 39 H 9.463307 7.351592 9.479800 5.038504 8.087405 40 H 7.142070 6.430420 7.563289 2.781854 5.629946 41 H 3.369128 5.308144 4.159716 3.167093 4.521331 42 H 3.390762 8.069721 4.830284 6.932729 6.061383 43 H 2.135737 8.075736 4.155200 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635793 2.575765 45 H 4.102272 4.582244 3.800278 2.549819 3.015031 46 H 4.249161 7.395445 6.230511 2.672561 3.062344 47 H 4.431902 8.581354 6.845222 3.908537 2.517635 48 H 3.069272 7.893229 5.738729 3.764927 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316966 0.000000 38 H 4.715530 2.459455 0.000000 39 H 6.298288 4.957897 4.302202 0.000000 40 H 4.757953 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819094 10.110491 7.368290 5.462744 42 H 11.093419 12.250876 13.935319 11.605991 9.513796 43 H 9.719747 11.166025 13.144048 11.567535 9.251534 44 H 6.045262 7.113597 9.073871 8.325018 6.127914 45 H 4.822907 5.519217 7.348708 6.698119 4.618134 46 H 5.815408 6.883753 8.458294 6.373364 4.036105 47 H 5.374398 6.967069 8.861958 7.529236 5.141385 48 H 6.704206 8.114515 9.926688 8.087071 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496664 6.399373 6.061006 4.768274 4.400705 47 H 4.899459 6.879767 5.990690 4.923654 4.818291 48 H 3.557227 5.138036 4.550288 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823937723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000021 -0.000020 0.000026 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3150 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3298 3015. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000000966 -0.000000885 2 9 0.000000015 -0.000000198 -0.000000210 3 9 0.000000950 0.000001282 0.000000531 4 8 0.000000211 0.000000345 0.000000110 5 7 -0.000000499 0.000000260 0.000000242 6 7 -0.000000625 0.000000459 0.000000947 7 7 -0.000000957 0.000000675 0.000000922 8 7 -0.000000033 -0.000000295 -0.000000288 9 7 -0.000000335 -0.000000094 0.000000098 10 6 -0.000000832 0.000000469 0.000001058 11 6 -0.000000589 0.000000669 0.000000887 12 6 -0.000000553 -0.000000278 0.000000182 13 6 0.000000207 0.000000270 0.000000006 14 6 0.000000202 -0.000000377 -0.000000222 15 6 0.000000822 -0.000000150 -0.000000524 16 6 -0.000000094 -0.000000414 -0.000000656 17 6 -0.000000237 -0.000000928 -0.000000674 18 6 -0.000000109 -0.000000707 -0.000000440 19 6 -0.000000158 -0.000000235 0.000000121 20 6 -0.000000104 -0.000000518 -0.000000339 21 6 -0.000000459 -0.000000732 -0.000000415 22 6 -0.000000439 -0.000000622 -0.000000237 23 6 -0.000000354 -0.000000225 -0.000000180 24 6 -0.000000047 -0.000000026 -0.000000193 25 6 0.000000138 -0.000000210 -0.000000074 26 6 0.000000312 0.000000296 0.000000123 27 6 0.000000568 0.000000711 0.000000243 28 6 0.000000683 0.000000885 0.000000453 29 6 0.000000646 0.000000770 0.000000248 30 6 0.000000445 0.000000373 0.000000048 31 6 0.000000225 0.000000167 0.000000075 32 1 -0.000000940 0.000000807 0.000001224 33 1 -0.000000543 0.000000367 0.000000738 34 1 0.000000139 0.000000186 0.000000064 35 1 0.000000173 -0.000000450 -0.000000465 36 1 -0.000000359 -0.000001259 -0.000000810 37 1 -0.000000652 -0.000000980 -0.000000503 38 1 -0.000000688 -0.000000830 -0.000000297 39 1 0.000000199 0.000000223 0.000000115 40 1 0.000000257 0.000000032 -0.000000112 41 1 0.000000595 0.000000837 0.000000366 42 1 0.000000784 0.000000925 0.000000359 43 1 0.000000343 0.000000245 0.000000000 44 1 -0.000000434 -0.000000228 0.000000090 45 1 -0.000000512 -0.000000211 0.000000101 46 1 0.000000834 0.000000063 -0.000000478 47 1 0.000000859 -0.000000388 -0.000000837 48 1 0.000000909 0.000000004 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000057 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 65 DE= 4.64D-11 DEPred=-2.66D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00243 0.00293 0.00308 0.00349 0.00766 Eigenvalues --- 0.00960 0.01113 0.01306 0.01453 0.01621 Eigenvalues --- 0.01795 0.01875 0.02002 0.02051 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02188 0.02204 0.02205 0.02219 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02303 Eigenvalues --- 0.02359 0.02482 0.02532 0.03125 0.04153 Eigenvalues --- 0.04335 0.04612 0.04866 0.05102 0.05391 Eigenvalues --- 0.05521 0.05617 0.05975 0.06494 0.06575 Eigenvalues --- 0.07082 0.08240 0.08446 0.09494 0.12712 Eigenvalues --- 0.14929 0.15410 0.15762 0.15908 0.15995 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16024 0.16198 0.16872 0.17903 Eigenvalues --- 0.19018 0.19145 0.20673 0.21849 0.22047 Eigenvalues --- 0.22429 0.22959 0.23215 0.23479 0.23670 Eigenvalues --- 0.24063 0.24534 0.24775 0.24945 0.24995 Eigenvalues --- 0.25002 0.25160 0.25722 0.25795 0.26446 Eigenvalues --- 0.27082 0.28905 0.29352 0.29775 0.30166 Eigenvalues --- 0.32097 0.33470 0.34124 0.34432 0.34497 Eigenvalues --- 0.34577 0.34695 0.34758 0.34809 0.35355 Eigenvalues --- 0.35414 0.35437 0.35463 0.35477 0.35567 Eigenvalues --- 0.35668 0.35907 0.35962 0.36199 0.36532 Eigenvalues --- 0.38082 0.39674 0.41149 0.42160 0.42351 Eigenvalues --- 0.42970 0.43196 0.45402 0.45642 0.46115 Eigenvalues --- 0.46618 0.46803 0.46853 0.47194 0.47681 Eigenvalues --- 0.47788 0.48104 0.49332 0.51256 0.52130 Eigenvalues --- 0.52719 0.53429 0.54094 0.56029 0.59055 Eigenvalues --- 0.63617 0.66081 1.26803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.57558413D-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= 2.42802030D-03 Quartic linear search produced a step of -0.82607. Iteration 1 RMS(Cart)= 0.00004583 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 -0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 -0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 0.00000 2.70198 R33 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 -0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64997 0.00000 -0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 -0.00000 0.00000 -0.00000 1.91340 A4 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 -0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 0.00000 1.96925 A16 1.90298 -0.00000 -0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 -0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 -0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 -0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 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2.09464 A58 2.09758 -0.00000 -0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 -0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 -0.00000 0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 -0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 -0.00000 0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 0.00000 2.09342 A66 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 -0.00000 0.00000 2.14175 A68 2.04254 -0.00000 -0.00000 0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 -0.00000 -0.00000 0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 0.00000 2.07178 A73 2.07600 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 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D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D121 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.430036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975974 6.687836 2 9 0 -2.023078 10.801303 2.789509 3 9 0 2.366686 9.389062 -0.064352 4 8 0 1.086732 8.437000 4.451646 5 7 0 1.114461 11.198085 5.101790 6 7 0 2.091482 10.926250 5.993004 7 7 0 2.730190 12.591058 4.598077 8 7 0 -0.482869 7.381285 6.490170 9 7 0 3.758070 4.204096 11.986490 10 6 0 3.034024 11.786251 5.648973 11 6 0 1.514385 12.187889 4.279503 12 6 0 -0.113721 10.439115 5.102064 13 6 0 -0.055710 9.197589 4.168442 14 6 0 -1.347729 8.334933 4.370520 15 6 0 -1.352022 7.106933 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180341 7.281640 8.048482 18 6 0 -0.859625 7.036329 7.770413 19 6 0 2.978125 4.688844 11.273372 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105062 6.381632 10.065758 22 6 0 0.823519 5.805775 10.917172 23 6 0 2.016627 5.283149 10.397745 24 6 0 2.264211 5.348832 9.020060 25 6 0 1.326451 5.924061 8.176593 26 6 0 0.056270 9.652059 2.717140 27 6 0 1.174317 9.306651 1.956447 28 6 0 1.280411 9.737413 0.642402 29 6 0 0.304997 10.513591 0.034951 30 6 0 -0.814915 10.866130 0.781475 31 6 0 -0.918334 10.434426 2.093901 32 1 0 3.973724 11.838115 6.182015 33 1 0 0.894712 12.578364 3.484230 34 1 0 0.938640 8.021955 5.322108 35 1 0 -2.212215 8.961747 4.133333 36 1 0 -2.730391 7.073639 8.954858 37 1 0 -1.012192 6.804225 10.485766 38 1 0 0.637335 5.764909 11.985036 39 1 0 3.188276 4.946520 8.618750 40 1 0 1.513900 5.969444 7.109678 41 1 0 1.956512 8.704839 2.401820 42 1 0 0.423445 10.832040 -0.994594 43 1 0 -1.610091 11.470827 0.359336 44 1 0 -0.937220 11.094417 4.812066 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462517 6.499240 3.630773 47 1 0 -2.238517 6.494176 3.634456 48 1 0 -1.357594 7.412352 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432441 3.917681 5.615127 2.836731 0.000000 6 N 5.892373 5.216090 6.255418 3.095428 1.350085 7 N 7.619842 5.391446 5.667729 4.469741 2.191958 8 N 2.556676 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192521 9.045850 10.163841 10 C 7.179440 5.892447 6.231689 4.055000 2.080882 11 C 6.601082 4.081218 5.237263 3.779112 1.347518 12 C 4.085568 3.020717 5.826395 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006439 5.880149 2.437950 3.846398 15 C 3.718255 3.812577 5.602846 2.952738 5.054447 16 C 1.739513 4.226186 7.166574 2.939954 4.253718 17 C 1.715735 6.330051 9.535971 4.994582 5.905697 18 C 2.544208 6.351224 8.793632 4.094434 5.323418 19 C 8.192198 11.590949 12.288608 8.010118 9.161435 20 C 3.984200 7.639255 9.498606 4.775620 6.034160 21 C 4.702320 8.726744 10.852340 6.096159 7.023278 22 C 6.076496 9.955768 11.653976 6.985388 7.936014 23 C 6.767347 10.230078 11.244400 6.794672 7.990464 24 C 6.296803 9.323629 9.942861 5.638585 7.133620 25 C 4.981335 8.001718 9.000082 4.499728 6.108574 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670734 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954245 6.967474 6.899096 4.785027 3.122804 33 H 6.805574 3.486270 4.993075 4.257189 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285958 6.226516 3.355553 4.123820 36 H 2.450925 7.239289 10.615438 6.058721 6.829354 37 H 4.426881 8.731031 11.375552 6.594091 7.267452 38 H 6.775037 10.816690 12.700901 8.005872 8.782149 39 H 7.122246 9.768149 9.788128 5.827924 7.466712 40 H 4.922781 7.383829 7.992980 3.651909 5.615145 41 H 6.564184 4.514709 2.591989 2.242775 3.770300 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354614 2.554323 4.508660 5.764024 5.476170 44 H 4.164266 2.314247 6.132168 3.359784 2.074628 45 H 3.481071 3.835662 6.773970 2.735911 2.038921 46 H 4.215631 4.653044 5.478084 2.613221 5.170096 47 H 3.470106 4.394508 6.577951 3.936960 5.960058 48 H 4.611237 3.475408 4.884444 3.350815 5.266374 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158971 11.224362 7.634765 0.000000 10 C 1.321493 1.358091 5.699112 9.908453 0.000000 11 C 2.204736 1.319930 5.655043 11.321339 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411514 2.978564 10.030044 4.294136 14 C 4.601690 5.898796 2.479988 10.056640 5.722395 15 C 5.736606 6.932297 3.173262 10.363430 6.779837 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979686 8.013022 2.306443 7.761695 7.296490 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220319 10.347271 6.488971 1.162684 9.055947 20 C 5.585054 7.826874 2.462587 5.394847 6.797306 21 C 6.485805 8.745921 3.731873 4.832666 7.653218 22 C 7.216260 9.466066 4.877215 3.510044 8.270812 23 C 7.159045 9.356861 5.091051 2.592507 8.116420 24 C 6.348267 8.498288 4.251783 3.513082 7.307339 25 C 5.511372 7.695784 2.870742 4.835946 6.608323 26 C 4.061642 4.396075 4.436534 11.371213 4.692274 27 C 4.445007 4.492914 5.196916 11.546152 4.820963 28 C 5.540769 5.088469 6.546517 12.862532 5.686709 29 C 6.233797 5.569520 7.218166 13.948933 6.370597 30 C 5.967478 5.487221 6.696536 13.814748 6.273236 31 C 4.950141 4.922771 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310270 9.592533 1.081600 33 H 3.233526 2.147043 6.159791 12.272555 3.144870 34 H 3.195947 4.960904 1.948208 8.181640 4.320579 35 H 5.083253 6.149410 3.323128 10.952243 6.148009 36 H 6.845849 8.901763 3.349730 7.715257 8.146537 37 H 6.841695 9.064090 4.071606 5.636332 8.036604 38 H 8.041046 10.273437 5.836188 3.489287 9.063464 39 H 6.622286 8.649544 4.892468 3.495359 7.458237 40 H 5.113755 7.185629 2.522731 5.651199 6.187058 41 H 4.224865 4.530432 4.941353 10.740959 4.604361 42 H 7.184549 6.300252 8.291610 14.951853 7.201571 43 H 6.762872 6.169269 7.455341 14.724580 7.046103 44 H 3.255139 3.966814 4.099978 10.999756 4.117016 45 H 2.502610 4.183026 2.764911 9.243821 3.735766 46 H 5.630406 6.945451 2.992418 9.638416 6.652174 47 H 6.629852 7.923925 3.467617 10.533756 7.737185 48 H 6.094499 6.953716 4.181362 11.328550 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481515 17 C 7.206072 4.787686 4.820749 3.915364 4.675149 18 C 6.660400 4.388098 4.276858 3.672041 4.348344 19 C 10.358205 8.983884 8.944997 8.925040 9.262444 20 C 7.370177 5.371399 5.292238 4.935458 5.478745 21 C 8.355594 6.411045 6.535318 6.147791 6.770605 22 C 9.234030 7.494113 7.604131 7.346401 7.885143 23 C 9.239078 7.691983 7.643405 7.547166 7.933260 24 C 8.355107 6.849543 6.613105 6.601601 6.869264 25 C 7.379577 5.649118 5.356456 5.239249 5.559521 26 C 3.316249 2.517184 1.524913 2.537656 2.999823 27 C 3.716687 3.582795 2.533334 3.623906 3.667926 28 C 4.391820 4.724889 3.809145 4.772099 4.662100 29 C 4.720394 5.084929 4.352898 5.125935 5.100763 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221417 6.623568 7.629429 33 H 1.081168 2.865434 3.577861 4.880651 5.914854 34 H 4.332841 2.645476 1.924004 2.496188 3.096269 35 H 4.931217 2.743124 2.169647 1.093842 2.155545 36 H 8.126045 5.746078 5.880039 4.951644 5.674303 37 H 8.595646 6.557738 6.822876 6.312836 7.049857 38 H 10.069713 8.353897 8.565206 8.278065 8.865378 39 H 8.606300 7.310189 6.957031 7.078428 7.210500 40 H 6.832199 5.163102 4.640632 4.613832 4.784991 41 H 3.981558 3.819017 2.722644 3.864015 3.820951 42 H 5.553789 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354080 44 H 2.736726 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057204 4.220067 2.781307 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829179 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775112 27 C 4.875676 7.243430 6.564562 10.553813 7.385979 28 C 6.130566 8.535669 7.917332 11.890660 8.766155 29 C 6.579040 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217198 7.969606 12.752487 9.104712 31 C 4.530558 6.854907 6.616139 11.508988 7.774888 32 H 6.732517 7.881477 6.995814 8.833188 7.081995 33 H 5.738239 7.638300 7.222410 11.280774 8.078422 34 H 2.456341 4.208232 3.193652 7.119457 3.801507 35 H 2.118839 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143097 6.287793 9.791646 6.922747 42 H 7.643646 10.057945 9.637376 13.955939 10.631109 43 H 6.516694 8.774819 8.669027 13.644164 9.878810 44 H 3.395141 5.153349 5.022541 9.905037 6.144476 45 H 2.546479 3.916768 3.536378 8.150704 4.488629 46 H 2.767612 4.804084 4.193182 8.574665 5.087830 47 H 2.691685 4.484095 4.393337 9.424734 5.576524 48 H 3.436137 5.708155 5.405108 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051081 7.944782 6.731786 27 C 8.715128 9.626722 9.389013 8.169873 7.082039 28 C 10.098536 11.010786 10.749381 9.508557 8.444394 29 C 10.856257 11.868240 11.733486 10.547295 9.401781 30 C 10.335014 11.446572 11.474317 10.382479 9.148620 31 C 8.979813 10.114770 10.203111 9.163162 7.898202 32 H 7.841757 8.290635 8.035558 7.286133 6.779559 33 H 9.094808 10.055926 10.113137 9.207990 8.153797 34 H 5.126615 6.019090 5.867300 4.751587 3.563655 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066391 8.697493 7.426881 6.440318 42 H 11.933852 12.934974 12.771601 11.564916 10.440993 43 H 11.062533 12.226331 12.337346 11.291465 10.024939 44 H 7.106624 8.266937 8.584629 7.808209 6.570907 45 H 5.425550 6.531665 6.839301 6.122515 4.929095 46 H 6.445978 7.431446 7.308690 6.148406 4.918914 47 H 6.776868 7.930190 8.081765 7.112743 5.802158 48 H 7.834087 8.936216 8.936426 7.821871 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665723 6.508010 7.280131 7.282969 33 H 3.139215 3.621658 4.036800 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040593 4.998670 5.053842 4.100497 36 H 7.302250 8.319306 9.606204 10.030533 9.211744 37 H 8.342861 9.153810 10.523851 11.167539 10.521942 38 H 10.066850 10.649173 12.035351 12.863319 12.395615 39 H 8.171937 8.212981 9.498144 10.629543 10.606140 40 H 5.914451 6.148826 7.488509 8.494850 8.333491 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492439 5.717571 6.137522 5.430522 46 H 3.323272 3.655701 4.738557 5.443714 5.226128 47 H 4.009956 4.730028 5.643920 5.965031 5.411112 48 H 2.667389 3.193268 3.931820 4.240540 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951187 4.913307 0.000000 35 H 2.828816 7.122951 4.811886 3.496324 0.000000 36 H 7.851826 8.679519 8.565695 5.249568 5.203899 37 H 9.143882 8.289854 9.273536 5.652608 6.815304 38 H 11.048034 9.038273 10.897390 7.041282 8.943654 39 H 9.463351 7.351782 9.479914 5.038553 8.087417 40 H 7.142118 6.430598 7.563405 2.781930 5.629959 41 H 3.369128 5.308148 4.159715 3.167092 4.521330 42 H 3.390762 8.069719 4.830280 6.932728 6.061381 43 H 2.135737 8.075734 4.155195 6.558952 4.571772 44 H 2.797206 5.152399 2.705775 3.635796 2.575766 45 H 4.102273 4.582242 3.800279 2.549823 3.015037 46 H 4.249169 7.395448 6.230513 2.672548 3.062344 47 H 4.431904 8.581357 6.845220 3.908530 2.517634 48 H 3.069278 7.893228 5.738728 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819054 10.110462 7.368339 5.462803 42 H 11.093415 12.250837 13.935292 11.606033 9.513840 43 H 9.719740 11.165987 13.144023 11.567577 9.251576 44 H 6.045234 7.113526 9.073830 8.325095 6.127998 45 H 4.822880 5.519139 7.348664 6.698204 4.618234 46 H 5.815417 6.883756 8.458288 6.373315 4.036049 47 H 5.374421 6.967099 8.861972 7.529177 5.141318 48 H 6.704218 8.114517 9.926684 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496669 6.399383 6.061015 4.768275 4.400702 47 H 4.899459 6.879768 5.990692 4.923653 4.818292 48 H 3.557221 5.138038 4.550295 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820003196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000017 0.000017 -0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1111 587. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000001022 -0.000000790 2 9 0.000000007 -0.000000199 -0.000000169 3 9 0.000000948 0.000001272 0.000000549 4 8 0.000000233 0.000000300 0.000000156 5 7 -0.000000601 0.000000231 0.000000534 6 7 -0.000000696 0.000000384 0.000000728 7 7 -0.000000804 0.000000681 0.000001079 8 7 0.000000025 -0.000000325 -0.000000369 9 7 -0.000000303 -0.000000094 0.000000124 10 6 -0.000000805 0.000000629 0.000001006 11 6 -0.000000648 0.000000480 0.000000768 12 6 -0.000000384 -0.000000091 0.000000154 13 6 0.000000097 0.000000093 0.000000010 14 6 0.000000279 -0.000000240 -0.000000385 15 6 0.000000734 -0.000000159 -0.000000566 16 6 0.000000088 -0.000000486 -0.000000515 17 6 -0.000000219 -0.000000926 -0.000000663 18 6 -0.000000142 -0.000000648 -0.000000437 19 6 -0.000000404 -0.000000097 -0.000000096 20 6 -0.000000169 -0.000000488 -0.000000345 21 6 -0.000000450 -0.000000833 -0.000000348 22 6 -0.000000386 -0.000000679 -0.000000301 23 6 -0.000000216 -0.000000305 -0.000000072 24 6 0.000000017 -0.000000049 0.000000061 25 6 0.000000135 -0.000000096 -0.000000131 26 6 0.000000304 0.000000311 0.000000098 27 6 0.000000532 0.000000699 0.000000293 28 6 0.000000717 0.000000907 0.000000361 29 6 0.000000651 0.000000752 0.000000274 30 6 0.000000407 0.000000376 0.000000089 31 6 0.000000245 0.000000165 0.000000013 32 1 -0.000000965 0.000000784 0.000001228 33 1 -0.000000573 0.000000419 0.000000698 34 1 0.000000165 0.000000195 0.000000053 35 1 0.000000198 -0.000000406 -0.000000449 36 1 -0.000000380 -0.000001225 -0.000000837 37 1 -0.000000651 -0.000001037 -0.000000526 38 1 -0.000000703 -0.000000841 -0.000000357 39 1 0.000000184 0.000000268 0.000000094 40 1 0.000000271 0.000000052 -0.000000127 41 1 0.000000602 0.000000825 0.000000367 42 1 0.000000792 0.000000930 0.000000344 43 1 0.000000353 0.000000245 0.000000008 44 1 -0.000000474 -0.000000217 0.000000088 45 1 -0.000000539 -0.000000246 0.000000099 46 1 0.000000872 0.000000067 -0.000000461 47 1 0.000000875 -0.000000373 -0.000000820 48 1 0.000000905 0.000000017 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000020 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 66 DE= -4.68D-11 DEPred=-3.43D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00246 0.00251 0.00306 0.00333 0.00773 Eigenvalues --- 0.00959 0.01118 0.01330 0.01462 0.01623 Eigenvalues --- 0.01794 0.01875 0.02001 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02180 Eigenvalues --- 0.02189 0.02203 0.02205 0.02220 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02312 Eigenvalues --- 0.02360 0.02484 0.02532 0.03124 0.04153 Eigenvalues --- 0.04365 0.04611 0.04857 0.05103 0.05398 Eigenvalues --- 0.05517 0.05617 0.05975 0.06495 0.06576 Eigenvalues --- 0.07070 0.08255 0.08474 0.09532 0.12713 Eigenvalues --- 0.14806 0.15525 0.15775 0.15916 0.15996 Eigenvalues --- 0.16001 0.16002 0.16002 0.16007 0.16009 Eigenvalues --- 0.16012 0.16026 0.16199 0.16807 0.17942 Eigenvalues --- 0.19017 0.19262 0.20682 0.21994 0.22054 Eigenvalues --- 0.22421 0.22959 0.23218 0.23495 0.23662 Eigenvalues --- 0.24070 0.24561 0.24784 0.24962 0.24995 Eigenvalues --- 0.25005 0.25188 0.25731 0.25807 0.26632 Eigenvalues --- 0.27089 0.28893 0.29352 0.29793 0.30180 Eigenvalues --- 0.32145 0.33470 0.34119 0.34440 0.34495 Eigenvalues --- 0.34578 0.34694 0.34766 0.34816 0.35357 Eigenvalues --- 0.35416 0.35441 0.35464 0.35480 0.35566 Eigenvalues --- 0.35669 0.35906 0.35961 0.36203 0.36542 Eigenvalues --- 0.38188 0.39744 0.41169 0.42171 0.42351 Eigenvalues --- 0.42982 0.43299 0.45403 0.45754 0.46152 Eigenvalues --- 0.46604 0.46802 0.46849 0.47223 0.47676 Eigenvalues --- 0.47805 0.48107 0.49355 0.51242 0.52191 Eigenvalues --- 0.52802 0.53429 0.54088 0.56095 0.59107 Eigenvalues --- 0.63658 0.66119 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.58178814D-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= 2.46117594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002723 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 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0.00000 0.00000 2.09758 A59 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 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0.00000 0.00000 0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.824457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975961 6.687832 2 9 0 -2.023074 10.801312 2.789514 3 9 0 2.366677 9.389050 -0.064358 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114473 11.198075 5.101789 6 7 0 2.091495 10.926231 5.993001 7 7 0 2.730211 12.591037 4.598075 8 7 0 -0.482872 7.381291 6.490172 9 7 0 3.758081 4.204124 11.986495 10 6 0 3.034042 11.786227 5.648970 11 6 0 1.514402 12.187877 4.279504 12 6 0 -0.113714 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347735 8.334938 4.370521 15 6 0 -1.352039 7.106941 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180348 7.281628 8.048478 18 6 0 -0.859630 7.036328 7.770413 19 6 0 2.978133 4.688867 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105084 6.381594 10.065753 22 6 0 0.823500 5.805743 10.917168 23 6 0 2.016632 5.283165 10.397748 24 6 0 2.264236 5.348889 9.020068 25 6 0 1.326472 5.924112 8.176600 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306644 1.956444 28 6 0 1.280404 9.737406 0.642399 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973743 11.838083 6.182009 33 1 0 0.894730 12.578359 3.484233 34 1 0 0.938636 8.021951 5.322106 35 1 0 -2.212218 8.961759 4.133340 36 1 0 -2.730400 7.073622 8.954853 37 1 0 -1.012234 6.804148 10.485759 38 1 0 0.637300 5.764844 11.985028 39 1 0 3.188319 4.946614 8.618763 40 1 0 1.513937 5.969525 7.109689 41 1 0 1.956504 8.704828 2.401815 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610089 11.470836 0.359340 44 1 0 -0.937208 11.094421 4.812066 45 1 0 -0.271816 10.114798 6.132280 46 1 0 -0.462537 6.499243 3.630765 47 1 0 -2.238537 6.494187 3.634458 48 1 0 -1.357616 7.412362 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432457 3.917683 5.615128 2.836731 0.000000 6 N 5.892388 5.216091 6.255418 3.095426 1.350085 7 N 7.619859 5.391449 5.667729 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364282 9 N 9.351798 12.709409 13.192517 9.045844 10.163817 10 C 7.179456 5.892449 6.231688 4.054997 2.080883 11 C 6.601099 4.081221 5.237264 3.779111 1.347518 12 C 4.085584 3.020716 5.826395 2.423343 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718244 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330057 9.535972 4.994584 5.905707 18 C 2.544208 6.351225 8.793633 4.094435 5.323417 19 C 8.192199 11.590943 12.288604 8.010112 9.161413 20 C 3.984201 7.639253 9.498605 4.775619 6.034152 21 C 4.702319 8.726755 10.852352 6.096172 7.023301 22 C 6.076496 9.955775 11.653986 6.985397 7.936028 23 C 6.767348 10.230073 11.244397 6.794668 7.990446 24 C 6.296805 9.323612 9.942846 5.638565 7.133572 25 C 4.981337 8.001702 9.000067 4.499706 6.108526 26 C 5.261462 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695450 29 C 7.833949 3.618052 2.350530 4.942726 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743187 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954260 6.967476 6.899095 4.785024 3.122804 33 H 6.805592 3.486274 4.993077 4.257190 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239294 10.615439 6.058724 6.829367 37 H 4.426879 8.731054 11.375575 6.594117 7.267504 38 H 6.775035 10.816704 12.700918 8.005889 8.782179 39 H 7.122249 9.768124 9.788101 5.827891 7.466640 40 H 4.922785 7.383802 7.992951 3.651864 5.615066 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867643 4.506202 2.593014 5.986459 6.146332 43 H 7.354620 2.554323 4.508660 5.764023 5.476172 44 H 4.164287 2.314246 6.132165 3.359784 2.074627 45 H 3.481089 3.835660 6.773970 2.735913 2.038921 46 H 4.215622 4.653040 5.478080 2.613222 5.170097 47 H 3.470088 4.394506 6.577952 3.936961 5.960058 48 H 4.611227 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406666 0.000000 9 N 9.158941 11.224329 7.634765 0.000000 10 C 1.321493 1.358091 5.699101 9.908417 0.000000 11 C 2.204736 1.319930 5.655035 11.321312 2.084722 12 C 2.427756 3.601762 3.378371 10.062866 3.467303 13 C 3.305712 4.411514 2.978562 10.030037 4.294135 14 C 4.601689 5.898796 2.479989 10.056641 5.722393 15 C 5.736606 6.932297 3.173270 10.363443 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979696 8.013032 2.306442 7.761697 7.296500 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220292 10.347240 6.488971 1.162684 9.055914 20 C 5.585044 7.826864 2.462587 5.394847 6.797295 21 C 6.485830 8.745946 3.731876 4.832666 7.653244 22 C 7.216275 9.466081 4.877218 3.510043 8.270828 23 C 7.159022 9.356836 5.091051 2.592506 8.116392 24 C 6.348206 8.498227 4.251780 3.513082 7.307272 25 C 5.511312 7.695727 2.870738 4.835946 6.608260 26 C 4.061642 4.396076 4.436533 11.371206 4.692275 27 C 4.445007 4.492914 5.196916 11.546146 4.820962 28 C 5.540769 5.088470 6.546516 12.862527 5.686709 29 C 6.233798 5.569522 7.218165 13.948928 6.370598 30 C 5.967480 5.487224 6.696535 13.814742 6.273238 31 C 4.950142 4.922774 5.370146 12.591621 5.485173 32 H 2.100013 2.149920 6.310259 9.592491 1.081600 33 H 3.233526 2.147043 6.159786 12.272531 3.144870 34 H 3.195939 4.960897 1.948206 8.181635 4.320571 35 H 5.083251 6.149410 3.323127 10.952241 6.148007 36 H 6.845862 8.901777 3.349730 7.715261 8.146551 37 H 6.841752 9.064149 4.071613 5.636331 8.036665 38 H 8.041081 10.273473 5.836192 3.489286 9.063501 39 H 6.622195 8.649450 4.892463 3.495359 7.458135 40 H 5.113658 7.185537 2.522723 5.651199 6.186957 41 H 4.224864 4.530431 4.941353 10.740954 4.604359 42 H 7.184550 6.300255 8.291610 14.951847 7.201572 43 H 6.762873 6.169273 7.455340 14.724574 7.046105 44 H 3.255140 3.966814 4.099974 10.999743 4.117017 45 H 2.502611 4.183026 2.764903 9.243807 3.735767 46 H 5.630406 6.945450 2.992430 9.638434 6.652173 47 H 6.629850 7.923925 3.467624 10.533771 7.737184 48 H 6.094500 6.953718 4.181369 11.328563 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206083 4.787697 4.820754 3.915364 4.675145 18 C 6.660401 4.388100 4.276859 3.672043 4.348347 19 C 10.358181 8.983871 8.944991 8.925041 9.262456 20 C 7.370169 5.371395 5.292236 4.935459 5.478752 21 C 8.355618 6.411065 6.535331 6.147797 6.770607 22 C 9.234044 7.494126 7.604139 7.346405 7.885147 23 C 9.239058 7.691972 7.643400 7.547167 7.933271 24 C 8.355056 6.849510 6.613087 6.601599 6.869281 25 C 7.379528 5.649083 5.356436 5.239246 5.559538 26 C 3.316251 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582795 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424035 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865434 3.577863 4.880653 5.914856 34 H 4.332836 2.645473 1.924004 2.496190 3.096276 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126059 5.746090 5.880044 4.951644 5.674297 37 H 8.595699 6.557781 6.822902 6.312845 7.049854 38 H 10.069745 8.353922 8.565222 8.278071 8.865379 39 H 8.606222 7.310139 6.957001 7.078423 7.210523 40 H 6.832119 5.163044 4.640595 4.613826 4.785016 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553791 6.132876 5.436723 6.177139 6.065357 43 H 5.064018 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130566 8.535670 7.917333 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752481 9.104711 31 C 4.530559 6.854911 6.616140 11.508982 7.774887 32 H 6.732515 7.881486 6.995811 8.833150 7.081981 33 H 5.738242 7.638311 7.222411 11.280753 8.078416 34 H 2.456342 4.208235 3.193652 7.119452 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606811 2.938856 37 H 4.829091 2.744598 2.729524 4.584515 2.162161 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882185 4.633841 2.675366 3.408082 40 H 3.779260 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644158 9.878810 44 H 3.395145 5.153363 5.022544 9.905025 6.144474 45 H 2.546481 3.916780 3.536380 8.150691 4.488625 46 H 2.767613 4.804081 4.193188 8.574682 5.087841 47 H 2.691683 4.484086 4.393339 9.424749 5.576531 48 H 3.436137 5.708151 5.405111 10.243404 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045129 9.089733 9.051077 7.944765 6.731769 27 C 8.715141 9.626731 9.389010 8.169857 7.082021 28 C 10.098548 11.010796 10.749378 9.508541 8.444379 29 C 10.856269 11.868249 11.733483 10.547280 9.401765 30 C 10.335025 11.446580 11.474313 10.382464 9.148605 31 C 8.979825 10.114778 10.203107 9.163146 7.898185 32 H 7.841784 8.290650 8.035526 7.286058 6.779490 33 H 9.094830 10.055939 10.113120 9.207945 8.153754 34 H 5.126628 6.019099 5.867296 4.751568 3.563633 35 H 6.803734 8.074425 8.405833 7.547952 6.172324 36 H 2.933477 4.253047 5.274656 5.284443 4.287804 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269432 9.066401 8.697490 7.426863 6.440300 42 H 11.933863 12.934983 12.771598 11.564901 10.440978 43 H 11.062544 12.226339 12.337342 11.291450 10.024924 44 H 7.106645 8.266951 8.584620 7.808179 6.570877 45 H 5.425572 6.531679 6.839290 6.122481 4.929059 46 H 6.445983 7.431454 7.308706 6.148430 4.918938 47 H 6.776862 7.930189 8.081778 7.112768 5.802184 48 H 7.834090 8.936222 8.936437 7.821888 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280133 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053843 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342885 9.153835 10.523875 11.167563 10.521965 38 H 10.066866 10.649190 12.035368 12.863335 12.395630 39 H 8.171909 8.212952 9.498116 10.629517 10.606114 40 H 5.914418 6.148793 7.488479 8.494822 8.333463 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323268 3.655698 4.738552 5.443709 5.226122 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951178 4.913304 0.000000 35 H 2.828817 7.122949 4.811888 3.496324 0.000000 36 H 7.851831 8.679532 8.565709 5.249571 5.203898 37 H 9.143906 8.289917 9.273586 5.652632 6.815312 38 H 11.048049 9.038314 10.897420 7.041297 8.943658 39 H 9.463325 7.351667 9.479846 5.038523 8.087410 40 H 7.142089 6.430490 7.563335 2.781884 5.629951 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069721 4.830284 6.932729 6.061383 43 H 2.135737 8.075736 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582243 3.800278 2.549821 3.015032 46 H 4.249164 7.395447 6.230514 2.672557 3.062344 47 H 4.431902 8.581355 6.845223 3.908535 2.517635 48 H 3.069275 7.893229 5.738730 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316978 0.000000 38 H 4.715535 2.459455 0.000000 39 H 6.298281 4.957897 4.302202 0.000000 40 H 4.757946 4.298369 4.957753 2.475319 0.000000 41 H 8.220110 8.819078 10.110479 7.368309 5.462767 42 H 11.093417 12.250861 13.935308 11.606007 9.513813 43 H 9.719744 11.166010 13.144038 11.567552 9.251550 44 H 6.045249 7.113569 9.073855 8.325049 6.127948 45 H 4.822893 5.519185 7.348691 6.698154 4.618175 46 H 5.815413 6.883755 8.458292 6.373345 4.036083 47 H 5.374409 6.967082 8.861964 7.529213 5.141359 48 H 6.704212 8.114516 9.926687 8.087057 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496667 6.399377 6.061010 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557226 5.138037 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822599985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000010 0.000013 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 -0.000000987 -0.000000817 2 9 0.000000010 -0.000000201 -0.000000198 3 9 0.000000945 0.000001274 0.000000540 4 8 0.000000224 0.000000334 0.000000096 5 7 -0.000000577 0.000000361 0.000000462 6 7 -0.000000592 0.000000266 0.000000769 7 7 -0.000000944 0.000000722 0.000001022 8 7 0.000000074 -0.000000345 -0.000000369 9 7 -0.000000331 -0.000000083 0.000000098 10 6 -0.000000886 0.000000604 0.000001063 11 6 -0.000000525 0.000000477 0.000000734 12 6 -0.000000502 -0.000000135 0.000000207 13 6 0.000000166 0.000000131 0.000000016 14 6 0.000000234 -0.000000364 -0.000000283 15 6 0.000000784 -0.000000098 -0.000000532 16 6 -0.000000039 -0.000000402 -0.000000503 17 6 -0.000000305 -0.000000930 -0.000000727 18 6 -0.000000117 -0.000000648 -0.000000412 19 6 -0.000000223 -0.000000206 0.000000071 20 6 -0.000000113 -0.000000522 -0.000000337 21 6 -0.000000475 -0.000000727 -0.000000392 22 6 -0.000000473 -0.000000639 -0.000000266 23 6 -0.000000263 -0.000000274 -0.000000137 24 6 -0.000000011 -0.000000017 -0.000000115 25 6 0.000000116 -0.000000187 -0.000000135 26 6 0.000000317 0.000000319 0.000000106 27 6 0.000000566 0.000000697 0.000000255 28 6 0.000000696 0.000000899 0.000000418 29 6 0.000000652 0.000000764 0.000000264 30 6 0.000000427 0.000000375 0.000000075 31 6 0.000000224 0.000000182 0.000000026 32 1 -0.000000948 0.000000791 0.000001229 33 1 -0.000000558 0.000000383 0.000000710 34 1 0.000000140 0.000000166 0.000000082 35 1 0.000000183 -0.000000432 -0.000000475 36 1 -0.000000370 -0.000001252 -0.000000828 37 1 -0.000000642 -0.000001011 -0.000000516 38 1 -0.000000700 -0.000000831 -0.000000297 39 1 0.000000204 0.000000238 0.000000098 40 1 0.000000263 0.000000050 -0.000000114 41 1 0.000000589 0.000000831 0.000000364 42 1 0.000000786 0.000000926 0.000000350 43 1 0.000000348 0.000000242 0.000000004 44 1 -0.000000478 -0.000000220 0.000000096 45 1 -0.000000516 -0.000000221 0.000000105 46 1 0.000000864 0.000000063 -0.000000461 47 1 0.000000881 -0.000000372 -0.000000830 48 1 0.000000910 0.000000009 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000028 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 67 DE= -8.19D-12 DEPred=-7.82D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00244 0.00284 0.00308 0.00340 0.00769 Eigenvalues --- 0.00960 0.01115 0.01316 0.01453 0.01622 Eigenvalues --- 0.01795 0.01875 0.02001 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02181 Eigenvalues --- 0.02188 0.02203 0.02205 0.02219 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02310 Eigenvalues --- 0.02360 0.02483 0.02533 0.03124 0.04153 Eigenvalues --- 0.04347 0.04612 0.04862 0.05102 0.05395 Eigenvalues --- 0.05520 0.05617 0.05975 0.06494 0.06573 Eigenvalues --- 0.07079 0.08244 0.08457 0.09508 0.12712 Eigenvalues --- 0.14920 0.15457 0.15766 0.15911 0.15996 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16023 0.16195 0.16865 0.17917 Eigenvalues --- 0.19016 0.19184 0.20678 0.21911 0.22048 Eigenvalues --- 0.22426 0.22957 0.23213 0.23478 0.23668 Eigenvalues --- 0.24066 0.24544 0.24776 0.24951 0.24996 Eigenvalues --- 0.25002 0.25161 0.25727 0.25800 0.26523 Eigenvalues --- 0.27084 0.28901 0.29346 0.29797 0.30175 Eigenvalues --- 0.32114 0.33471 0.34116 0.34436 0.34496 Eigenvalues --- 0.34577 0.34694 0.34762 0.34810 0.35358 Eigenvalues --- 0.35416 0.35441 0.35465 0.35478 0.35566 Eigenvalues --- 0.35667 0.35905 0.35961 0.36200 0.36538 Eigenvalues --- 0.38119 0.39681 0.41115 0.42127 0.42353 Eigenvalues --- 0.42978 0.43254 0.45402 0.45709 0.46168 Eigenvalues --- 0.46607 0.46802 0.46844 0.47208 0.47679 Eigenvalues --- 0.47793 0.48103 0.49319 0.51233 0.52156 Eigenvalues --- 0.52737 0.53428 0.54090 0.56052 0.59071 Eigenvalues --- 0.63645 0.66095 1.26781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.54872219D-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= 2.43871366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002553 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00000 0.00000 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00000 0.00000 1.23066 D6 -0.87695 0.00000 0.00000 0.00000 0.00000 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00000 0.00000 -2.97332 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 -3.13808 -0.00000 0.00000 -0.00000 -0.00000 -3.13808 D12 -3.10876 -0.00000 0.00000 -0.00000 -0.00000 -3.10877 D13 0.04087 -0.00000 0.00000 -0.00000 -0.00000 0.04086 D14 -1.58455 -0.00000 0.00000 -0.00000 -0.00000 -1.58456 D15 2.55182 -0.00000 0.00000 -0.00000 -0.00000 2.55182 D16 0.51111 0.00000 0.00000 -0.00000 -0.00000 0.51111 D17 1.51615 -0.00000 0.00000 -0.00000 -0.00000 1.51614 D18 -0.63066 -0.00000 0.00000 -0.00000 -0.00000 -0.63066 D19 -2.67137 0.00000 0.00000 -0.00000 -0.00000 -2.67137 D20 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D21 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D22 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D24 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D25 3.13702 -0.00000 0.00000 0.00000 0.00000 3.13702 D26 -0.00730 -0.00000 0.00000 -0.00000 -0.00000 -0.00730 D27 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D28 0.01307 -0.00000 0.00000 0.00000 0.00000 0.01307 D29 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D30 0.89589 0.00000 0.00000 0.00000 0.00000 0.89589 D31 3.01360 0.00000 0.00000 0.00000 0.00000 3.01360 D32 -1.15598 0.00000 0.00000 0.00000 0.00000 -1.15598 D33 3.02967 -0.00000 0.00000 0.00000 0.00000 3.02967 D34 -1.13581 -0.00000 0.00000 0.00000 0.00000 -1.13580 D35 0.97779 0.00000 0.00000 0.00000 0.00000 0.97780 D36 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16599 D37 0.95171 -0.00000 0.00000 0.00000 0.00000 0.95172 D38 3.06531 0.00000 0.00000 0.00000 0.00000 3.06532 D39 -1.04510 -0.00000 0.00000 0.00000 0.00000 -1.04510 D40 1.08475 0.00000 0.00000 0.00000 0.00000 1.08475 D41 -3.13485 -0.00000 0.00000 0.00000 0.00000 -3.13485 D42 3.12352 -0.00000 0.00000 0.00000 0.00000 3.12352 D43 -1.02981 0.00000 0.00000 0.00000 0.00000 -1.02981 D44 1.03377 -0.00000 0.00000 0.00000 0.00000 1.03377 D45 1.01711 -0.00000 0.00000 0.00000 0.00000 1.01711 D46 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D47 -1.07264 -0.00000 0.00000 0.00000 0.00000 -1.07264 D48 -0.01903 -0.00000 0.00000 -0.00000 -0.00000 -0.01903 D49 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D50 2.06443 0.00000 0.00000 -0.00000 -0.00000 2.06442 D51 -1.06024 0.00000 0.00000 -0.00000 -0.00000 -1.06024 D52 -2.11539 -0.00000 0.00000 -0.00000 -0.00000 -2.11539 D53 1.04313 -0.00000 0.00000 -0.00000 -0.00000 1.04313 D54 1.00317 -0.00000 0.00000 0.00000 0.00000 1.00317 D55 3.09953 -0.00000 0.00000 0.00000 0.00000 3.09953 D56 -1.09086 -0.00000 0.00000 0.00000 0.00000 -1.09086 D57 -1.13697 0.00000 0.00000 0.00000 0.00000 -1.13697 D58 0.95939 0.00000 0.00000 0.00000 0.00000 0.95939 D59 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D60 3.08157 -0.00000 0.00000 0.00000 0.00000 3.08157 D61 -1.10526 -0.00000 0.00000 0.00000 0.00000 -1.10526 D62 0.98754 -0.00000 0.00000 0.00000 0.00000 0.98754 D63 2.35690 -0.00000 0.00000 -0.00002 -0.00002 2.35688 D64 -0.81161 -0.00000 0.00000 -0.00001 -0.00001 -0.81162 D65 -1.77668 -0.00000 0.00000 -0.00002 -0.00002 -1.77670 D66 1.33799 -0.00000 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0.00000 0.00000 0.00000 -3.14029 D85 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D86 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D87 -3.11480 -0.00000 0.00000 0.00000 0.00000 -3.11479 D88 0.01685 0.00000 0.00000 0.00000 0.00000 0.01685 D89 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D90 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D91 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12942 D93 3.13940 0.00000 0.00000 -0.00000 -0.00000 3.13940 D94 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D95 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D96 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D97 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D98 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D102 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.606591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975976 6.687837 2 9 0 -2.023077 10.801302 2.789508 3 9 0 2.366688 9.389061 -0.064350 4 8 0 1.086731 8.436999 4.451647 5 7 0 1.114461 11.198085 5.101789 6 7 0 2.091483 10.926250 5.993003 7 7 0 2.730188 12.591058 4.598077 8 7 0 -0.482869 7.381285 6.490170 9 7 0 3.758070 4.204094 11.986489 10 6 0 3.034024 11.786252 5.648972 11 6 0 1.514384 12.187889 4.279503 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347730 8.334933 4.370520 15 6 0 -1.352025 7.106934 3.450614 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180340 7.281643 8.048483 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978125 4.688843 11.273371 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105063 6.381628 10.065758 22 6 0 0.823518 5.805771 10.917171 23 6 0 2.016628 5.283149 10.397744 24 6 0 2.264213 5.348836 9.020060 25 6 0 1.326453 5.924066 8.176593 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306650 1.956448 28 6 0 1.280413 9.737412 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781475 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973723 11.838117 6.182013 33 1 0 0.894710 12.578364 3.484230 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212216 8.961748 4.133334 36 1 0 -2.730390 7.073644 8.954861 37 1 0 -1.012194 6.804218 10.485767 38 1 0 0.637333 5.764901 11.985035 39 1 0 3.188279 4.946526 8.618749 40 1 0 1.513903 5.969452 7.109678 41 1 0 1.956513 8.704839 2.401822 42 1 0 0.423448 10.832039 -0.994593 43 1 0 -1.610089 11.470826 0.359335 44 1 0 -0.937219 11.094416 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462520 6.499240 3.630771 47 1 0 -2.238520 6.494176 3.634457 48 1 0 -1.357598 7.412352 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432440 3.917681 5.615126 2.836732 0.000000 6 N 5.892372 5.216091 6.255415 3.095428 1.350085 7 N 7.619841 5.391446 5.667728 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192519 9.045849 10.163841 10 C 7.179439 5.892447 6.231687 4.055001 2.080882 11 C 6.601081 4.081218 5.237263 3.779113 1.347518 12 C 4.085567 3.020717 5.826395 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718255 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535971 4.994581 5.905695 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590949 12.288606 8.010116 9.161435 20 C 3.984200 7.639255 9.498605 4.775619 6.034159 21 C 4.702320 8.726746 10.852340 6.096160 7.023281 22 C 6.076496 9.955769 11.653976 6.985388 7.936017 23 C 6.767347 10.230078 11.244398 6.794671 7.990464 24 C 6.296803 9.323627 9.942858 5.638582 7.133617 25 C 4.981335 8.001717 9.000079 4.499725 6.108570 26 C 5.261457 2.376907 3.625450 2.355150 3.032575 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942726 5.176544 30 C 6.917091 2.344368 3.608288 4.794485 4.743184 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954245 6.967474 6.899094 4.785028 3.122804 33 H 6.805573 3.486270 4.993075 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058720 6.829352 37 H 4.426881 8.731034 11.375554 6.594093 7.267458 38 H 6.775037 10.816692 12.700901 8.005873 8.782153 39 H 7.122246 9.768147 9.788123 5.827920 7.466707 40 H 4.922781 7.383826 7.992976 3.651903 5.615138 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354615 2.554323 4.508660 5.764023 5.476170 44 H 4.164265 2.314247 6.132167 3.359784 2.074628 45 H 3.481070 3.835663 6.773970 2.735911 2.038921 46 H 4.215632 4.653042 5.478085 2.613222 5.170097 47 H 3.470106 4.394506 6.577954 3.936960 5.960059 48 H 4.611236 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409222 6.406676 0.000000 9 N 9.158971 11.224364 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908455 0.000000 11 C 2.204736 1.319930 5.655043 11.321340 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363431 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979685 8.013020 2.306443 7.761695 7.296488 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220320 10.347272 6.488971 1.162684 9.055948 20 C 5.585054 7.826874 2.462587 5.394847 6.797307 21 C 6.485809 8.745925 3.731873 4.832666 7.653222 22 C 7.216264 9.466069 4.877216 3.510043 8.270816 23 C 7.159046 9.356862 5.091051 2.592507 8.116421 24 C 6.348264 8.498286 4.251783 3.513082 7.307337 25 C 5.511368 7.695781 2.870742 4.835946 6.608320 26 C 4.061641 4.396076 4.436534 11.371212 4.692274 27 C 4.445006 4.492914 5.196916 11.546150 4.820961 28 C 5.540767 5.088468 6.546516 12.862530 5.686707 29 C 6.233795 5.569518 7.218166 13.948932 6.370595 30 C 5.967477 5.487220 6.696536 13.814747 6.273235 31 C 4.950140 4.922771 5.370147 12.591627 5.485171 32 H 2.100013 2.149920 6.310272 9.592536 1.081600 33 H 3.233526 2.147043 6.159791 12.272556 3.144870 34 H 3.195947 4.960905 1.948207 8.181639 4.320580 35 H 5.083252 6.149409 3.323127 10.952243 6.148008 36 H 6.845847 8.901761 3.349730 7.715258 8.146535 37 H 6.841702 9.064097 4.071607 5.636332 8.036611 38 H 8.041052 10.273443 5.836188 3.489287 9.063470 39 H 6.622280 8.649539 4.892467 3.495359 7.458232 40 H 5.113747 7.185622 2.522730 5.651199 6.187051 41 H 4.224863 4.530432 4.941353 10.740957 4.604359 42 H 7.184547 6.300251 8.291610 14.951851 7.201569 43 H 6.762871 6.169268 7.455341 14.724579 7.046101 44 H 3.255140 3.966814 4.099977 10.999756 4.117016 45 H 2.502610 4.183026 2.764911 9.243821 3.735767 46 H 5.630408 6.945453 2.992420 9.638418 6.652177 47 H 6.629852 7.923926 3.467617 10.533756 7.737187 48 H 6.094500 6.953718 4.181363 11.328551 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206070 4.787685 4.820749 3.915364 4.675150 18 C 6.660400 4.388097 4.276858 3.672042 4.348345 19 C 10.358205 8.983884 8.944996 8.925040 9.262445 20 C 7.370177 5.371399 5.292237 4.935458 5.478747 21 C 8.355598 6.411047 6.535319 6.147792 6.770606 22 C 9.234033 7.494115 7.604131 7.346402 7.885143 23 C 9.239078 7.691983 7.643404 7.547166 7.933261 24 C 8.355105 6.849540 6.613103 6.601600 6.869265 25 C 7.379574 5.649114 5.356454 5.239248 5.559523 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100763 30 C 4.405551 4.397897 3.851229 4.424036 4.641588 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332842 2.645476 1.924004 2.496189 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126043 5.746076 5.880039 4.951644 5.674304 37 H 8.595651 6.557742 6.822879 6.312837 7.049858 38 H 10.069718 8.353900 8.565208 8.278066 8.865378 39 H 8.606295 7.310185 6.957028 7.078427 7.210502 40 H 6.832193 5.163096 4.640628 4.613831 4.784993 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177139 6.065359 43 H 5.064013 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732518 7.881476 6.995814 8.833190 7.081995 33 H 5.738239 7.638298 7.222409 11.280774 8.078421 34 H 2.456341 4.208232 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395140 5.153348 5.022540 9.905037 6.144476 45 H 2.546479 3.916766 3.536378 8.150704 4.488629 46 H 2.767613 4.804086 4.193185 8.574667 5.087833 47 H 2.691685 4.484096 4.393338 9.424734 5.576525 48 H 3.436137 5.708156 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045118 9.089725 9.051080 7.944780 6.731784 27 C 8.715129 9.626722 9.389012 8.169870 7.082036 28 C 10.098537 11.010786 10.749380 9.508554 8.444392 29 C 10.856258 11.868241 11.733485 10.547293 9.401778 30 C 10.335015 11.446573 11.474316 10.382477 9.148618 31 C 8.979815 10.114771 10.203111 9.163160 7.898199 32 H 7.841762 8.290639 8.035559 7.286131 6.779556 33 H 9.094811 10.055928 10.113137 9.207987 8.153794 34 H 5.126616 6.019090 5.867299 4.751584 3.563652 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274653 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066391 8.697491 7.426877 6.440315 42 H 11.933853 12.934974 12.771600 11.564913 10.440990 43 H 11.062535 12.226332 12.337345 11.291463 10.024937 44 H 7.106626 8.266939 8.584629 7.808206 6.570904 45 H 5.425553 6.531667 6.839301 6.122512 4.929092 46 H 6.445980 7.431448 7.308692 6.148409 4.918917 47 H 6.776867 7.930190 8.081765 7.112744 5.802160 48 H 7.834088 8.936217 8.936427 7.821873 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508008 7.280130 7.282968 33 H 3.139216 3.621659 4.036801 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342863 9.153813 10.523853 11.167542 10.521945 38 H 10.066851 10.649174 12.035352 12.863320 12.395617 39 H 8.171934 8.212977 9.498139 10.629539 10.606136 40 H 5.914446 6.148821 7.488504 8.494846 8.333487 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951188 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679517 8.565693 5.249567 5.203898 37 H 9.143885 8.289862 9.273541 5.652610 6.815305 38 H 11.048036 9.038280 10.897394 7.041283 8.943655 39 H 9.463348 7.351777 9.479910 5.038550 8.087416 40 H 7.142114 6.430591 7.563399 2.781924 5.629958 41 H 3.369128 5.308146 4.159716 3.167092 4.521331 42 H 3.390762 8.069717 4.830280 6.932728 6.061382 43 H 2.135737 8.075732 4.155194 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582243 3.800278 2.549823 3.015036 46 H 4.249167 7.395451 6.230514 2.672551 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738728 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.715540 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819056 10.110462 7.368334 5.462798 42 H 11.093415 12.250840 13.935293 11.606029 9.513836 43 H 9.719740 11.165990 13.144025 11.567574 9.251572 44 H 6.045232 7.113530 9.073833 8.325091 6.127993 45 H 4.822877 5.519144 7.348668 6.698200 4.618228 46 H 5.815420 6.883758 8.458289 6.373318 4.036053 47 H 5.374422 6.967097 8.861971 7.529179 5.141321 48 H 6.704219 8.114518 9.926685 8.087038 5.700435 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496670 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557226 5.138040 4.550294 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820458822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000008 0.000010 -0.000012 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1325. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2862 2402. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3111 756. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000260 -0.000000970 -0.000000713 2 9 0.000000010 -0.000000193 -0.000000158 3 9 0.000000961 0.000001259 0.000000541 4 8 0.000000244 0.000000300 0.000000157 5 7 -0.000000534 0.000000155 0.000000575 6 7 -0.000000783 0.000000464 0.000000650 7 7 -0.000000673 0.000000731 0.000001048 8 7 0.000000060 -0.000000374 -0.000000213 9 7 -0.000000337 -0.000000066 0.000000093 10 6 -0.000000817 0.000000570 0.000001051 11 6 -0.000000788 0.000000409 0.000000843 12 6 -0.000000333 -0.000000025 0.000000148 13 6 0.000000087 0.000000084 0.000000018 14 6 0.000000300 -0.000000231 -0.000000474 15 6 0.000000769 -0.000000115 -0.000000553 16 6 0.000000223 -0.000000552 -0.000000372 17 6 -0.000000155 -0.000001017 -0.000000708 18 6 -0.000000105 -0.000000569 -0.000000567 19 6 -0.000000088 -0.000000298 0.000000183 20 6 -0.000000236 -0.000000483 -0.000000327 21 6 -0.000000444 -0.000000754 -0.000000474 22 6 -0.000000653 -0.000000591 -0.000000250 23 6 -0.000000309 -0.000000247 -0.000000114 24 6 0.000000080 -0.000000013 -0.000000172 25 6 -0.000000047 -0.000000066 -0.000000204 26 6 0.000000275 0.000000314 0.000000110 27 6 0.000000545 0.000000688 0.000000297 28 6 0.000000698 0.000000921 0.000000355 29 6 0.000000658 0.000000749 0.000000273 30 6 0.000000408 0.000000381 0.000000092 31 6 0.000000233 0.000000165 -0.000000007 32 1 -0.000000943 0.000000785 0.000001223 33 1 -0.000000585 0.000000445 0.000000663 34 1 0.000000155 0.000000162 0.000000057 35 1 0.000000148 -0.000000409 -0.000000480 36 1 -0.000000387 -0.000001224 -0.000000874 37 1 -0.000000617 -0.000001082 -0.000000527 38 1 -0.000000689 -0.000000876 -0.000000303 39 1 0.000000269 0.000000254 0.000000097 40 1 0.000000301 0.000000071 -0.000000087 41 1 0.000000598 0.000000816 0.000000362 42 1 0.000000790 0.000000930 0.000000341 43 1 0.000000353 0.000000247 0.000000010 44 1 -0.000000503 -0.000000214 0.000000090 45 1 -0.000000530 -0.000000248 0.000000072 46 1 0.000000884 0.000000065 -0.000000441 47 1 0.000000860 -0.000000377 -0.000000816 48 1 0.000000908 0.000000029 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000048 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 68 DE= 5.46D-12 DEPred=-7.61D-12 R=-7.17D-01 Trust test=-7.17D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00193 0.00251 0.00308 0.00331 0.00775 Eigenvalues --- 0.00959 0.01120 0.01327 0.01469 0.01623 Eigenvalues --- 0.01795 0.01875 0.02001 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02182 Eigenvalues --- 0.02189 0.02203 0.02206 0.02221 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02309 Eigenvalues --- 0.02362 0.02484 0.02535 0.03125 0.04153 Eigenvalues --- 0.04366 0.04614 0.04860 0.05102 0.05410 Eigenvalues --- 0.05522 0.05617 0.05975 0.06497 0.06590 Eigenvalues --- 0.07097 0.08259 0.08480 0.09539 0.12731 Eigenvalues --- 0.14965 0.15556 0.15779 0.15914 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16012 0.16026 0.16204 0.16882 0.17947 Eigenvalues --- 0.19010 0.19260 0.20669 0.22013 0.22056 Eigenvalues --- 0.22427 0.22959 0.23239 0.23509 0.23691 Eigenvalues --- 0.24076 0.24566 0.24806 0.24971 0.24996 Eigenvalues --- 0.25004 0.25199 0.25727 0.25815 0.26654 Eigenvalues --- 0.27139 0.28923 0.29361 0.29816 0.30192 Eigenvalues --- 0.32194 0.33474 0.34128 0.34451 0.34496 Eigenvalues --- 0.34579 0.34697 0.34777 0.34823 0.35358 Eigenvalues --- 0.35416 0.35441 0.35464 0.35482 0.35566 Eigenvalues --- 0.35670 0.35909 0.35961 0.36202 0.36546 Eigenvalues --- 0.38197 0.39818 0.41179 0.42145 0.42352 Eigenvalues --- 0.42983 0.43349 0.45402 0.45839 0.46194 Eigenvalues --- 0.46627 0.46802 0.46862 0.47239 0.47702 Eigenvalues --- 0.47826 0.48107 0.49381 0.51300 0.52206 Eigenvalues --- 0.52864 0.53434 0.54092 0.56090 0.59129 Eigenvalues --- 0.63724 0.66135 1.26811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.25459827D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34764 0.65236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001661 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 3.28720 0.00000 0.00000 -0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 0.00000 -0.00000 0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 0.00000 -0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 0.00000 2.06402 R27 2.06590 0.00000 -0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 -0.00000 0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 -0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R35 2.61765 0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64996 0.00000 -0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 -0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 0.00000 2.61965 R41 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 -0.00000 0.00000 2.04612 R47 2.62045 0.00000 -0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61816 0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 -0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 0.00000 2.10557 A5 2.26363 0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.12066 0.00000 -0.00000 0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 0.00000 2.14994 A12 1.92885 0.00000 -0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A14 2.20826 -0.00000 -0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 -0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 -0.00000 0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 -0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 -0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 -0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 0.00000 1.90873 A25 1.91380 -0.00000 -0.00000 0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 -0.00000 0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 0.00000 1.88418 A30 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A31 1.90330 0.00000 -0.00000 0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 -0.00000 0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 -0.00000 0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 -0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 -0.00000 0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 -0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 -0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 -0.00000 0.00000 2.24692 A45 1.98961 0.00000 -0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 -0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 0.00000 2.09312 A50 2.07363 0.00000 -0.00000 0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.645364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975966 6.687834 2 9 0 -2.023075 10.801309 2.789512 3 9 0 2.366681 9.389053 -0.064355 4 8 0 1.086728 8.436994 4.451644 5 7 0 1.114469 11.198079 5.101789 6 7 0 2.091491 10.926239 5.993001 7 7 0 2.730202 12.591045 4.598074 8 7 0 -0.482871 7.381290 6.490172 9 7 0 3.758076 4.204112 11.986493 10 6 0 3.034035 11.786237 5.648969 11 6 0 1.514395 12.187882 4.279502 12 6 0 -0.113716 10.439113 5.102064 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347733 8.334936 4.370521 15 6 0 -1.352034 7.106939 3.450614 16 6 0 -1.466691 7.890383 5.802419 17 6 0 -2.180345 7.281633 8.048480 18 6 0 -0.859628 7.036329 7.770413 19 6 0 2.978130 4.688857 11.273374 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105077 6.381605 10.065755 22 6 0 0.823506 5.805752 10.917169 23 6 0 2.016630 5.283159 10.397747 24 6 0 2.264228 5.348870 9.020065 25 6 0 1.326465 5.924096 8.176598 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174313 9.306646 1.956445 28 6 0 1.280407 9.737408 0.642400 29 6 0 0.304995 10.513590 0.034951 30 6 0 -0.814914 10.866133 0.781476 31 6 0 -0.918333 10.434429 2.093902 32 1 0 3.973736 11.838096 6.182008 33 1 0 0.894722 12.578361 3.484232 34 1 0 0.938637 8.021953 5.322107 35 1 0 -2.212217 8.961755 4.133338 36 1 0 -2.730396 7.073629 8.954855 37 1 0 -1.012220 6.804171 10.485762 38 1 0 0.637311 5.764863 11.985031 39 1 0 3.188305 4.946583 8.618758 40 1 0 1.513926 5.969500 7.109686 41 1 0 1.956507 8.704831 2.401818 42 1 0 0.423444 10.832039 -0.994594 43 1 0 -1.610089 11.470833 0.359338 44 1 0 -0.937212 11.094419 4.812066 45 1 0 -0.271817 10.114799 6.132281 46 1 0 -0.462531 6.499242 3.630767 47 1 0 -2.238531 6.494184 3.634458 48 1 0 -1.357609 7.412359 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905122 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789462 0.000000 5 N 5.432451 3.917682 5.615127 2.836732 0.000000 6 N 5.892383 5.216091 6.255416 3.095427 1.350085 7 N 7.619853 5.391447 5.667729 4.469741 2.191957 8 N 2.556675 5.269122 7.423805 2.780962 4.364285 9 N 9.351798 12.709413 13.192518 9.045846 10.163827 10 C 7.179451 5.892448 6.231687 4.054999 2.080882 11 C 6.601093 4.081219 5.237264 3.779112 1.347518 12 C 4.085578 3.020717 5.826395 2.423343 1.443769 13 C 4.035298 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718248 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330055 9.535972 4.994583 5.905704 18 C 2.544208 6.351225 8.793632 4.094435 5.323418 19 C 8.192199 11.590946 12.288605 8.010114 9.161423 20 C 3.984201 7.639254 9.498605 4.775619 6.034156 21 C 4.702319 8.726752 10.852348 6.096168 7.023295 22 C 6.076496 9.955773 11.653983 6.985395 7.936026 23 C 6.767348 10.230075 11.244398 6.794669 7.990454 24 C 6.296805 9.323618 9.942850 5.638571 7.133588 25 C 4.981337 8.001707 9.000071 4.499712 6.108543 26 C 5.261460 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670733 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833948 3.618052 2.350530 4.942726 5.176545 30 C 6.917094 2.344368 3.608288 4.794485 4.743185 31 C 5.596696 1.356071 4.067210 3.683607 3.709828 32 H 7.954256 6.967475 6.899094 4.785025 3.122804 33 H 6.805585 3.486271 4.993077 4.257190 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188610 35 H 2.838791 2.285958 6.226517 3.355553 4.123818 36 H 2.450925 7.239293 10.615439 6.058722 6.829363 37 H 4.426880 8.731048 11.375568 6.594109 7.267489 38 H 6.775036 10.816700 12.700912 8.005884 8.782172 39 H 7.122248 9.768132 9.788108 5.827901 7.466664 40 H 4.922784 7.383810 7.992959 3.651878 5.615092 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354619 2.554323 4.508660 5.764023 5.476171 44 H 4.164279 2.314246 6.132166 3.359784 2.074627 45 H 3.481083 3.835661 6.773970 2.735912 2.038921 46 H 4.215626 4.653041 5.478081 2.613222 5.170097 47 H 3.470094 4.394506 6.577953 3.936960 5.960059 48 H 4.611230 3.475403 4.884447 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406670 0.000000 9 N 9.158954 11.224344 7.634765 0.000000 10 C 1.321493 1.358091 5.699106 9.908434 0.000000 11 C 2.204736 1.319930 5.655038 11.321324 2.084722 12 C 2.427756 3.601762 3.378373 10.062871 3.467303 13 C 3.305712 4.411514 2.978562 10.030040 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173267 10.363439 6.779838 16 C 4.681176 6.415652 1.303872 8.895480 5.954642 17 C 5.979693 8.013029 2.306442 7.761696 7.296497 18 C 5.196123 7.335223 1.378391 6.864399 6.497905 19 C 8.220304 10.347254 6.488971 1.162684 9.055929 20 C 5.585049 7.826869 2.462587 5.394847 6.797301 21 C 6.485825 8.745941 3.731875 4.832666 7.653239 22 C 7.216273 9.466079 4.877217 3.510043 8.270826 23 C 7.159032 9.356847 5.091051 2.592507 8.116405 24 C 6.348228 8.498249 4.251781 3.513082 7.307297 25 C 5.511333 7.695747 2.870739 4.835946 6.608283 26 C 4.061641 4.396075 4.436533 11.371209 4.692274 27 C 4.445006 4.492913 5.196916 11.546148 4.820961 28 C 5.540767 5.088468 6.546516 12.862529 5.686707 29 C 6.233796 5.569520 7.218166 13.948929 6.370596 30 C 5.967478 5.487221 6.696535 13.814744 6.273236 31 C 4.950140 4.922772 5.370146 12.591624 5.485171 32 H 2.100013 2.149920 6.310265 9.592511 1.081600 33 H 3.233526 2.147043 6.159788 12.272542 3.144870 34 H 3.195943 4.960901 1.948206 8.181637 4.320575 35 H 5.083251 6.149409 3.323127 10.952242 6.148007 36 H 6.845859 8.901773 3.349730 7.715260 8.146547 37 H 6.841737 9.064133 4.071611 5.636331 8.036649 38 H 8.041073 10.273465 5.836191 3.489287 9.063493 39 H 6.622226 8.649483 4.892464 3.495360 7.458171 40 H 5.113690 7.185568 2.522726 5.651199 6.186991 41 H 4.224863 4.530431 4.941353 10.740955 4.604359 42 H 7.184549 6.300252 8.291610 14.951849 7.201570 43 H 6.762872 6.169269 7.455340 14.724576 7.046103 44 H 3.255140 3.966814 4.099975 10.999748 4.117017 45 H 2.502611 4.183026 2.764906 9.243812 3.735767 46 H 5.630406 6.945451 2.992426 9.638428 6.652175 47 H 6.629851 7.923925 3.467621 10.533765 7.737185 48 H 6.094500 6.953717 4.181367 11.328559 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206079 4.787693 4.820752 3.915364 4.675146 18 C 6.660401 4.388099 4.276859 3.672042 4.348346 19 C 10.358191 8.983876 8.944993 8.925041 9.262452 20 C 7.370173 5.371397 5.292237 4.935459 5.478750 21 C 8.355612 6.411059 6.535327 6.147795 6.770606 22 C 9.234042 7.494123 7.604137 7.346404 7.885145 23 C 9.239067 7.691976 7.643402 7.547167 7.933267 24 C 8.355074 6.849521 6.613093 6.601599 6.869275 25 C 7.379545 5.649094 5.356443 5.239247 5.559533 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391820 4.724888 3.809145 4.772099 4.662100 29 C 4.720394 5.084929 4.352898 5.125935 5.100762 30 C 4.405552 4.397897 3.851229 4.424036 4.641587 31 C 3.710743 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865433 3.577862 4.880652 5.914855 34 H 4.332838 2.645474 1.924004 2.496189 3.096274 35 H 4.931216 2.743122 2.169647 1.093842 2.155545 36 H 8.126054 5.746086 5.880042 4.951644 5.674299 37 H 8.595684 6.557768 6.822894 6.312842 7.049855 38 H 10.069738 8.353915 8.565217 8.278069 8.865379 39 H 8.606249 7.310155 6.957011 7.078424 7.210515 40 H 6.832146 5.163062 4.640606 4.613827 4.785008 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553789 6.132876 5.436723 6.177139 6.065358 43 H 5.064015 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722969 3.030872 2.503319 3.718858 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271925 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314057 6.775111 27 C 4.875676 7.243432 6.564563 10.553809 7.385978 28 C 6.130566 8.535670 7.917332 11.890657 8.766155 29 C 6.579041 8.991058 8.560670 12.937361 9.560425 30 C 5.872799 8.217200 7.969607 12.752483 9.104712 31 C 4.530559 6.854910 6.616140 11.508984 7.774887 32 H 6.732517 7.881484 6.995814 8.833168 7.081989 33 H 5.738240 7.638307 7.222411 11.280762 8.078418 34 H 2.456342 4.208234 3.193652 7.119454 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672766 3.408477 39 H 6.186010 5.882183 4.633841 2.675366 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287793 9.791643 6.922746 42 H 7.643647 10.057946 9.637377 13.955935 10.631109 43 H 6.516695 8.774821 8.669028 13.644160 9.878810 44 H 3.395143 5.153357 5.022542 9.905030 6.144475 45 H 2.546480 3.916775 3.536380 8.150696 4.488626 46 H 2.767613 4.804083 4.193187 8.574676 5.087838 47 H 2.691684 4.484089 4.393338 9.424743 5.576528 48 H 3.436137 5.708152 5.405110 10.243400 6.527926 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045125 9.089731 9.051078 7.944770 6.731774 27 C 8.715137 9.626729 9.389011 8.169861 7.082026 28 C 10.098544 11.010793 10.749379 9.508546 8.444383 29 C 10.856265 11.868246 11.733484 10.547284 9.401770 30 C 10.335022 11.446578 11.474315 10.382468 9.148610 31 C 8.979822 10.114776 10.203109 9.163151 7.898190 32 H 7.841779 8.290650 8.035541 7.286086 6.779515 33 H 9.094824 10.055937 10.113127 9.207961 8.153769 34 H 5.126624 6.019096 5.867297 4.751574 3.563640 35 H 6.803733 8.074425 8.405833 7.547953 6.172325 36 H 2.933479 4.253047 5.274655 5.284441 4.287801 37 H 1.085300 2.133740 3.390451 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269428 9.066398 8.697490 7.426868 6.440305 42 H 11.933860 12.934980 12.771599 11.564905 10.440982 43 H 11.062541 12.226337 12.337343 11.291455 10.024928 44 H 7.106638 8.266947 8.584623 7.808188 6.570887 45 H 5.425565 6.531675 6.839294 6.122492 4.929071 46 H 6.445982 7.431452 7.308701 6.148423 4.918930 47 H 6.776864 7.930189 8.081773 7.112759 5.802175 48 H 7.834089 8.936220 8.936434 7.821882 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508008 7.280130 7.282969 33 H 3.139217 3.621660 4.036802 4.063077 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342878 9.153827 10.523867 11.167555 10.521959 38 H 10.066861 10.649185 12.035363 12.863330 12.395626 39 H 8.171918 8.212961 9.498124 10.629524 10.606122 40 H 5.914428 6.148802 7.488488 8.494830 8.333471 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655699 4.738554 5.443710 5.226124 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951183 4.913306 0.000000 35 H 2.828817 7.122949 4.811886 3.496324 0.000000 36 H 7.851829 8.679529 8.565704 5.249570 5.203898 37 H 9.143899 8.289901 9.273571 5.652624 6.815309 38 H 11.048045 9.038306 10.897413 7.041293 8.943657 39 H 9.463333 7.351708 9.479869 5.038533 8.087412 40 H 7.142097 6.430527 7.563357 2.781898 5.629953 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069718 4.830282 6.932728 6.061383 43 H 2.135737 8.075734 4.155196 6.558952 4.571773 44 H 2.797206 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015034 46 H 4.249165 7.395449 6.230513 2.672555 3.062344 47 H 4.431903 8.581356 6.845221 3.908533 2.517635 48 H 3.069276 7.893229 5.738729 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316983 0.000000 38 H 4.715537 2.459456 0.000000 39 H 6.298278 4.957898 4.302202 0.000000 40 H 4.757943 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819071 10.110473 7.368318 5.462778 42 H 11.093417 12.250854 13.935303 11.606015 9.513821 43 H 9.719743 11.166003 13.144034 11.567560 9.251558 44 H 6.045243 7.113555 9.073848 8.325063 6.127963 45 H 4.822889 5.519171 7.348683 6.698170 4.618193 46 H 5.815415 6.883756 8.458291 6.373335 4.036072 47 H 5.374413 6.967086 8.861966 7.529201 5.141345 48 H 6.704214 8.114517 9.926686 8.087050 5.700447 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399378 6.061011 4.768275 4.400704 47 H 4.899460 6.879769 5.990692 4.923653 4.818292 48 H 3.557226 5.138038 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821494637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000006 -0.000006 0.000008 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2721 2653. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000000982 -0.000000790 2 9 0.000000013 -0.000000202 -0.000000175 3 9 0.000000952 0.000001272 0.000000544 4 8 0.000000239 0.000000330 0.000000140 5 7 -0.000000637 0.000000239 0.000000470 6 7 -0.000000647 0.000000349 0.000000771 7 7 -0.000000850 0.000000648 0.000001094 8 7 0.000000081 -0.000000322 -0.000000419 9 7 -0.000000320 -0.000000081 0.000000104 10 6 -0.000000803 0.000000677 0.000000985 11 6 -0.000000570 0.000000519 0.000000777 12 6 -0.000000424 -0.000000099 0.000000157 13 6 0.000000100 0.000000082 0.000000002 14 6 0.000000250 -0.000000261 -0.000000328 15 6 0.000000753 -0.000000120 -0.000000548 16 6 -0.000000007 -0.000000463 -0.000000519 17 6 -0.000000300 -0.000000956 -0.000000707 18 6 -0.000000129 -0.000000645 -0.000000361 19 6 -0.000000278 -0.000000179 0.000000027 20 6 -0.000000138 -0.000000511 -0.000000351 21 6 -0.000000457 -0.000000747 -0.000000386 22 6 -0.000000460 -0.000000658 -0.000000267 23 6 -0.000000251 -0.000000280 -0.000000133 24 6 0.000000016 -0.000000032 -0.000000039 25 6 0.000000084 -0.000000154 -0.000000139 26 6 0.000000292 0.000000329 0.000000096 27 6 0.000000537 0.000000701 0.000000288 28 6 0.000000717 0.000000902 0.000000377 29 6 0.000000649 0.000000760 0.000000268 30 6 0.000000406 0.000000378 0.000000091 31 6 0.000000244 0.000000159 0.000000020 32 1 -0.000000973 0.000000779 0.000001227 33 1 -0.000000577 0.000000402 0.000000695 34 1 0.000000162 0.000000160 0.000000067 35 1 0.000000189 -0.000000444 -0.000000470 36 1 -0.000000377 -0.000001239 -0.000000829 37 1 -0.000000639 -0.000001019 -0.000000517 38 1 -0.000000692 -0.000000834 -0.000000316 39 1 0.000000202 0.000000242 0.000000099 40 1 0.000000271 0.000000050 -0.000000127 41 1 0.000000599 0.000000825 0.000000366 42 1 0.000000791 0.000000929 0.000000341 43 1 0.000000351 0.000000243 0.000000006 44 1 -0.000000486 -0.000000213 0.000000094 45 1 -0.000000523 -0.000000241 0.000000110 46 1 0.000000879 0.000000058 -0.000000454 47 1 0.000000887 -0.000000367 -0.000000829 48 1 0.000000912 0.000000015 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000018 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 69 DE= -9.09D-12 DEPred=-1.65D-11 R= 5.53D-01 Trust test= 5.53D-01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00241 0.00276 0.00307 0.00339 0.00766 Eigenvalues --- 0.00959 0.01112 0.01298 0.01447 0.01620 Eigenvalues --- 0.01795 0.01875 0.02004 0.02050 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02189 0.02203 0.02205 0.02219 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02310 Eigenvalues --- 0.02361 0.02482 0.02530 0.03125 0.04152 Eigenvalues --- 0.04328 0.04614 0.04862 0.05102 0.05401 Eigenvalues --- 0.05522 0.05617 0.05975 0.06495 0.06576 Eigenvalues --- 0.07088 0.08236 0.08452 0.09488 0.12715 Eigenvalues --- 0.14948 0.15389 0.15756 0.15911 0.15995 Eigenvalues --- 0.16001 0.16002 0.16002 0.16007 0.16009 Eigenvalues --- 0.16012 0.16027 0.16203 0.16866 0.17910 Eigenvalues --- 0.19015 0.19130 0.20658 0.21788 0.22047 Eigenvalues --- 0.22422 0.22963 0.23213 0.23473 0.23681 Eigenvalues --- 0.24061 0.24529 0.24760 0.24936 0.24996 Eigenvalues --- 0.25003 0.25132 0.25723 0.25796 0.26411 Eigenvalues --- 0.27127 0.28908 0.29359 0.29810 0.30166 Eigenvalues --- 0.32110 0.33470 0.34138 0.34445 0.34495 Eigenvalues --- 0.34577 0.34694 0.34759 0.34804 0.35358 Eigenvalues --- 0.35415 0.35436 0.35465 0.35476 0.35569 Eigenvalues --- 0.35666 0.35909 0.35963 0.36206 0.36532 Eigenvalues --- 0.38094 0.39714 0.41195 0.42213 0.42348 Eigenvalues --- 0.42964 0.43165 0.45401 0.45559 0.46155 Eigenvalues --- 0.46627 0.46802 0.46849 0.47192 0.47675 Eigenvalues --- 0.47808 0.48102 0.49337 0.51276 0.52125 Eigenvalues --- 0.52701 0.53432 0.54090 0.56013 0.59066 Eigenvalues --- 0.63589 0.66092 1.26824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.50947063D-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= 2.40559785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001445 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.436138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975975 6.687837 2 9 0 -2.023077 10.801303 2.789509 3 9 0 2.366687 9.389060 -0.064351 4 8 0 1.086731 8.436998 4.451646 5 7 0 1.114462 11.198084 5.101789 6 7 0 2.091484 10.926248 5.993004 7 7 0 2.730191 12.591056 4.598077 8 7 0 -0.482870 7.381285 6.490170 9 7 0 3.758072 4.204097 11.986489 10 6 0 3.034025 11.786249 5.648973 11 6 0 1.514386 12.187888 4.279503 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334933 4.370520 15 6 0 -1.352026 7.106934 3.450614 16 6 0 -1.466690 7.890382 5.802418 17 6 0 -2.180341 7.281642 8.048483 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978126 4.688845 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105065 6.381626 10.065757 22 6 0 0.823517 5.805769 10.917171 23 6 0 2.016628 5.283150 10.397744 24 6 0 2.264215 5.348840 9.020060 25 6 0 1.326455 5.924070 8.176593 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174317 9.306650 1.956447 28 6 0 1.280412 9.737412 0.642402 29 6 0 0.304998 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781475 31 6 0 -0.918333 10.434425 2.093901 32 1 0 3.973725 11.838113 6.182014 33 1 0 0.894713 12.578364 3.484231 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212216 8.961749 4.133335 36 1 0 -2.730391 7.073643 8.954860 37 1 0 -1.012198 6.804212 10.485766 38 1 0 0.637331 5.764897 11.985034 39 1 0 3.188283 4.946534 8.618750 40 1 0 1.513906 5.969458 7.109679 41 1 0 1.956512 8.704838 2.401821 42 1 0 0.423447 10.832039 -0.994594 43 1 0 -1.610090 11.470827 0.359335 44 1 0 -0.937218 11.094417 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462522 6.499240 3.630770 47 1 0 -2.238522 6.494177 3.634457 48 1 0 -1.357600 7.412353 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432441 3.917681 5.615126 2.836732 0.000000 6 N 5.892373 5.216091 6.255416 3.095428 1.350085 7 N 7.619842 5.391446 5.667729 4.469743 2.191957 8 N 2.556675 5.269122 7.423805 2.780963 4.364289 9 N 9.351797 12.709416 13.192518 9.045848 10.163839 10 C 7.179440 5.892448 6.231687 4.055001 2.080883 11 C 6.601082 4.081219 5.237263 3.779113 1.347518 12 C 4.085568 3.020717 5.826394 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718254 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535972 4.994581 5.905696 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590949 12.288605 8.010116 9.161433 20 C 3.984200 7.639254 9.498605 4.775619 6.034158 21 C 4.702320 8.726747 10.852341 6.096160 7.023282 22 C 6.076496 9.955769 11.653977 6.985389 7.936017 23 C 6.767347 10.230077 11.244398 6.794671 7.990462 24 C 6.296804 9.323625 9.942857 5.638581 7.133612 25 C 4.981336 8.001715 9.000078 4.499723 6.108566 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954245 6.967475 6.899095 4.785028 3.122805 33 H 6.805574 3.486271 4.993076 4.257191 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239289 10.615438 6.058720 6.829353 37 H 4.426881 8.731036 11.375556 6.594095 7.267461 38 H 6.775037 10.816693 12.700903 8.005874 8.782155 39 H 7.122247 9.768145 9.788121 5.827917 7.466701 40 H 4.922782 7.383823 7.992973 3.651900 5.615132 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476170 44 H 4.164267 2.314247 6.132166 3.359784 2.074628 45 H 3.481071 3.835662 6.773970 2.735912 2.038921 46 H 4.215632 4.653042 5.478084 2.613222 5.170097 47 H 3.470104 4.394506 6.577954 3.936960 5.960059 48 H 4.611236 3.475404 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158968 11.224360 7.634765 0.000000 10 C 1.321493 1.358091 5.699111 9.908450 0.000000 11 C 2.204736 1.319930 5.655042 11.321337 2.084722 12 C 2.427756 3.601762 3.378376 10.062879 3.467303 13 C 3.305713 4.411515 2.978564 10.030042 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363432 6.779839 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979685 8.013020 2.306443 7.761696 7.296489 18 C 5.196122 7.335221 1.378391 6.864399 6.497904 19 C 8.220317 10.347268 6.488971 1.162684 9.055944 20 C 5.585053 7.826872 2.462587 5.394847 6.797305 21 C 6.485810 8.745926 3.731874 4.832666 7.653223 22 C 7.216264 9.466069 4.877216 3.510044 8.270816 23 C 7.159043 9.356858 5.091051 2.592507 8.116417 24 C 6.348258 8.498279 4.251782 3.513082 7.307330 25 C 5.511362 7.695775 2.870741 4.835946 6.608313 26 C 4.061642 4.396076 4.436534 11.371211 4.692275 27 C 4.445007 4.492914 5.196916 11.546150 4.820962 28 C 5.540768 5.088469 6.546516 12.862530 5.686708 29 C 6.233796 5.569520 7.218166 13.948931 6.370596 30 C 5.967478 5.487221 6.696536 13.814746 6.273236 31 C 4.950141 4.922772 5.370147 12.591627 5.485171 32 H 2.100013 2.149920 6.310270 9.592530 1.081600 33 H 3.233526 2.147043 6.159791 12.272553 3.144870 34 H 3.195947 4.960904 1.948207 8.181638 4.320579 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845848 8.901761 3.349730 7.715258 8.146535 37 H 6.841705 9.064100 4.071608 5.636332 8.036615 38 H 8.041053 10.273444 5.836189 3.489287 9.063471 39 H 6.622273 8.649531 4.892467 3.495359 7.458222 40 H 5.113739 7.185614 2.522729 5.651199 6.187042 41 H 4.224864 4.530432 4.941353 10.740956 4.604360 42 H 7.184549 6.300252 8.291610 14.951851 7.201570 43 H 6.762872 6.169269 7.455341 14.724579 7.046103 44 H 3.255140 3.966814 4.099977 10.999755 4.117016 45 H 2.502610 4.183026 2.764910 9.243820 3.735767 46 H 5.630408 6.945453 2.992421 9.638419 6.652176 47 H 6.629852 7.923926 3.467617 10.533757 7.737186 48 H 6.094501 6.953718 4.181363 11.328552 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206071 4.787686 4.820749 3.915364 4.675150 18 C 6.660400 4.388098 4.276858 3.672042 4.348346 19 C 10.358203 8.983883 8.944996 8.925040 9.262446 20 C 7.370176 5.371398 5.292237 4.935458 5.478747 21 C 8.355599 6.411048 6.535320 6.147793 6.770606 22 C 9.234033 7.494116 7.604132 7.346402 7.885144 23 C 9.239076 7.691982 7.643404 7.547166 7.933262 24 C 8.355100 6.849537 6.613102 6.601600 6.869267 25 C 7.379569 5.649111 5.356452 5.239248 5.559524 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084929 4.352898 5.125936 5.100763 30 C 4.405552 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332841 2.645476 1.924004 2.496189 3.096272 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126044 5.746077 5.880039 4.951644 5.674304 37 H 8.595655 6.557745 6.822881 6.312838 7.049857 38 H 10.069720 8.353902 8.565209 8.278067 8.865379 39 H 8.606289 7.310181 6.957025 7.078427 7.210504 40 H 6.832186 5.163091 4.640625 4.613830 4.784995 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553789 6.132875 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718858 1.402549 22 C 5.979244 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243431 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917332 11.890658 8.766154 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752485 9.104712 31 C 4.530558 6.854907 6.616139 11.508986 7.774887 32 H 6.732517 7.881476 6.995813 8.833185 7.081993 33 H 5.738239 7.638299 7.222409 11.280772 8.078420 34 H 2.456341 4.208232 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584516 2.162161 38 H 6.867994 5.073089 4.649780 2.672766 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395141 5.153349 5.022540 9.905037 6.144476 45 H 2.546479 3.916767 3.536378 8.150703 4.488628 46 H 2.767613 4.804086 4.193185 8.574668 5.087833 47 H 2.691685 4.484096 4.393338 9.424736 5.576525 48 H 3.436137 5.708156 5.405109 10.243393 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045118 9.089725 9.051079 7.944778 6.731782 27 C 8.715130 9.626723 9.389011 8.169869 7.082034 28 C 10.098538 11.010787 10.749379 9.508553 8.444390 29 C 10.856259 11.868241 11.733485 10.547291 9.401777 30 C 10.335016 11.446573 11.474316 10.382476 9.148617 31 C 8.979816 10.114771 10.203110 9.163159 7.898198 32 H 7.841762 8.290639 8.035555 7.286123 6.779549 33 H 9.094812 10.055929 10.113135 9.207983 8.153790 34 H 5.126617 6.019091 5.867298 4.751583 3.563650 35 H 6.803731 8.074424 8.405834 7.547955 6.172327 36 H 2.933482 4.253049 5.274653 5.284438 4.287798 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269421 9.066392 8.697491 7.426876 6.440313 42 H 11.933853 12.934975 12.771600 11.564912 10.440989 43 H 11.062536 12.226333 12.337345 11.291462 10.024935 44 H 7.106628 8.266940 8.584628 7.808204 6.570902 45 H 5.425554 6.531668 6.839300 6.122510 4.929089 46 H 6.445981 7.431449 7.308693 6.148411 4.918919 47 H 6.776867 7.930190 8.081766 7.112746 5.802162 48 H 7.834089 8.936218 8.936428 7.821874 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280131 7.282969 33 H 3.139217 3.621659 4.036802 4.063077 3.627598 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319306 9.606204 10.030533 9.211744 37 H 8.342865 9.153814 10.523855 11.167543 10.521946 38 H 10.066853 10.649175 12.035354 12.863321 12.395618 39 H 8.171931 8.212975 9.498137 10.629537 10.606134 40 H 5.914444 6.148819 7.488502 8.494844 8.333484 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323270 3.655701 4.738556 5.443713 5.226125 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931823 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133150 4.160086 0.000000 34 H 4.437306 4.951187 4.913308 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679517 8.565694 5.249567 5.203898 37 H 9.143887 8.289865 9.273544 5.652612 6.815306 38 H 11.048037 9.038281 10.897396 7.041284 8.943655 39 H 9.463346 7.351766 9.479904 5.038547 8.087416 40 H 7.142111 6.430582 7.563393 2.781921 5.629957 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069718 4.830281 6.932728 6.061382 43 H 2.135737 8.075734 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395451 6.230514 2.672552 3.062344 47 H 4.431903 8.581358 6.845221 3.908532 2.517634 48 H 3.069277 7.893230 5.738729 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.715540 2.459457 0.000000 39 H 6.298274 4.957898 4.302202 0.000000 40 H 4.757938 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819058 10.110464 7.368332 5.462795 42 H 11.093415 12.250841 13.935294 11.606027 9.513834 43 H 9.719740 11.165991 13.144026 11.567572 9.251570 44 H 6.045233 7.113534 9.073835 8.325087 6.127989 45 H 4.822878 5.519147 7.348670 6.698196 4.618224 46 H 5.815419 6.883758 8.458290 6.373320 4.036055 47 H 5.374421 6.967096 8.861971 7.529182 5.141324 48 H 6.704219 8.114518 9.926685 8.087040 5.700436 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557226 5.138040 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820570269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000006 0.000005 -0.000007 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2030 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2585 465. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 -0.000000968 -0.000000733 2 9 0.000000002 -0.000000194 -0.000000171 3 9 0.000000959 0.000001261 0.000000540 4 8 0.000000239 0.000000302 0.000000145 5 7 -0.000000522 0.000000278 0.000000612 6 7 -0.000000727 0.000000350 0.000000627 7 7 -0.000000737 0.000000780 0.000001050 8 7 0.000000049 -0.000000368 -0.000000231 9 7 -0.000000295 -0.000000096 0.000000133 10 6 -0.000000878 0.000000569 0.000001080 11 6 -0.000000750 0.000000337 0.000000750 12 6 -0.000000360 -0.000000027 0.000000187 13 6 0.000000100 0.000000105 0.000000017 14 6 0.000000301 -0.000000248 -0.000000442 15 6 0.000000775 -0.000000126 -0.000000558 16 6 0.000000209 -0.000000529 -0.000000382 17 6 -0.000000158 -0.000001005 -0.000000713 18 6 -0.000000114 -0.000000581 -0.000000541 19 6 -0.000000396 -0.000000104 -0.000000096 20 6 -0.000000198 -0.000000493 -0.000000348 21 6 -0.000000418 -0.000000774 -0.000000404 22 6 -0.000000441 -0.000000677 -0.000000308 23 6 -0.000000218 -0.000000301 -0.000000057 24 6 0.000000036 -0.000000029 0.000000035 25 6 0.000000036 -0.000000117 -0.000000158 26 6 0.000000307 0.000000307 0.000000109 27 6 0.000000549 0.000000689 0.000000291 28 6 0.000000684 0.000000923 0.000000374 29 6 0.000000666 0.000000747 0.000000271 30 6 0.000000411 0.000000379 0.000000089 31 6 0.000000236 0.000000175 -0.000000004 32 1 -0.000000939 0.000000788 0.000001228 33 1 -0.000000572 0.000000435 0.000000674 34 1 0.000000140 0.000000173 0.000000049 35 1 0.000000152 -0.000000413 -0.000000476 36 1 -0.000000388 -0.000001229 -0.000000865 37 1 -0.000000633 -0.000001062 -0.000000528 38 1 -0.000000706 -0.000000854 -0.000000357 39 1 0.000000200 0.000000277 0.000000094 40 1 0.000000285 0.000000067 -0.000000090 41 1 0.000000592 0.000000822 0.000000359 42 1 0.000000787 0.000000929 0.000000345 43 1 0.000000352 0.000000246 0.000000007 44 1 -0.000000493 -0.000000219 0.000000095 45 1 -0.000000529 -0.000000241 0.000000077 46 1 0.000000876 0.000000069 -0.000000445 47 1 0.000000862 -0.000000375 -0.000000817 48 1 0.000000908 0.000000023 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000033 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 70 DE= -1.59D-11 DEPred=-2.44D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00222 0.00250 0.00306 0.00331 0.00773 Eigenvalues --- 0.00960 0.01119 0.01330 0.01464 0.01623 Eigenvalues --- 0.01795 0.01875 0.01999 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02181 Eigenvalues --- 0.02189 0.02203 0.02206 0.02221 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02311 Eigenvalues --- 0.02360 0.02484 0.02536 0.03125 0.04153 Eigenvalues --- 0.04361 0.04612 0.04858 0.05103 0.05408 Eigenvalues --- 0.05515 0.05617 0.05975 0.06495 0.06580 Eigenvalues --- 0.07077 0.08254 0.08477 0.09535 0.12716 Eigenvalues --- 0.14772 0.15530 0.15768 0.15915 0.15996 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16027 0.16199 0.16800 0.17952 Eigenvalues --- 0.19010 0.19250 0.20676 0.21977 0.22053 Eigenvalues --- 0.22418 0.22961 0.23226 0.23496 0.23656 Eigenvalues --- 0.24077 0.24561 0.24791 0.24958 0.24996 Eigenvalues --- 0.25003 0.25175 0.25733 0.25808 0.26620 Eigenvalues --- 0.27146 0.28904 0.29363 0.29838 0.30179 Eigenvalues --- 0.32182 0.33473 0.34135 0.34447 0.34492 Eigenvalues --- 0.34578 0.34696 0.34772 0.34819 0.35359 Eigenvalues --- 0.35417 0.35442 0.35466 0.35480 0.35567 Eigenvalues --- 0.35669 0.35909 0.35961 0.36209 0.36547 Eigenvalues --- 0.38174 0.39777 0.41206 0.42198 0.42351 Eigenvalues --- 0.42984 0.43326 0.45403 0.45772 0.46185 Eigenvalues --- 0.46620 0.46802 0.46845 0.47244 0.47671 Eigenvalues --- 0.47818 0.48107 0.49371 0.51285 0.52210 Eigenvalues --- 0.52819 0.53430 0.54086 0.56083 0.59117 Eigenvalues --- 0.63654 0.66127 1.26811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.41032411D-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= 2.21751313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004338 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 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0.00000 0.00000 0.00000 2.09758 A59 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 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0.01108 -0.00000 0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.635150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961565 7.975949 6.687829 2 9 0 -2.023070 10.801321 2.789519 3 9 0 2.366667 9.389039 -0.064363 4 8 0 1.086724 8.436986 4.451640 5 7 0 1.114483 11.198069 5.101787 6 7 0 2.091506 10.926220 5.992995 7 7 0 2.730225 12.591024 4.598069 8 7 0 -0.482874 7.381298 6.490175 9 7 0 3.758086 4.204143 11.986500 10 6 0 3.034056 11.786212 5.648961 11 6 0 1.514413 12.187870 4.279501 12 6 0 -0.113707 10.439112 5.102065 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347738 8.334943 4.370524 15 6 0 -1.352050 7.106947 3.450613 16 6 0 -1.466695 7.890385 5.802421 17 6 0 -2.180354 7.281615 8.048475 18 6 0 -0.859633 7.036325 7.770413 19 6 0 2.978137 4.688882 11.273380 20 6 0 0.127336 6.443668 8.683991 21 6 0 -0.105102 6.381564 10.065751 22 6 0 0.823485 5.805718 10.917166 23 6 0 2.016634 5.283175 10.397751 24 6 0 2.264253 5.348930 9.020076 25 6 0 1.326487 5.924148 8.176607 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174306 9.306639 1.956441 28 6 0 1.280399 9.737401 0.642396 29 6 0 0.304990 10.513589 0.034950 30 6 0 -0.814915 10.866139 0.781480 31 6 0 -0.918332 10.434434 2.093906 32 1 0 3.973759 11.838064 6.181997 33 1 0 0.894740 12.578355 3.484233 34 1 0 0.938633 8.021949 5.322106 35 1 0 -2.212219 8.961767 4.133346 36 1 0 -2.730408 7.073604 8.954846 37 1 0 -1.012266 6.804089 10.485754 38 1 0 0.637272 5.764795 11.985023 39 1 0 3.188349 4.946682 8.618774 40 1 0 1.513964 5.969584 7.109699 41 1 0 1.956497 8.704818 2.401811 42 1 0 0.423437 10.832038 -0.994594 43 1 0 -1.610087 11.470844 0.359345 44 1 0 -0.937200 11.094423 4.812070 45 1 0 -0.271808 10.114798 6.132281 46 1 0 -0.462549 6.499246 3.630761 47 1 0 -2.238549 6.494196 3.634460 48 1 0 -1.357629 7.412370 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905132 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647767 4.245414 4.789462 0.000000 5 N 5.432472 3.917682 5.615128 2.836731 0.000000 6 N 5.892404 5.216090 6.255416 3.095424 1.350085 7 N 7.619875 5.391447 5.667729 4.469739 2.191957 8 N 2.556675 5.269120 7.423805 2.780960 4.364277 9 N 9.351799 12.709405 13.192516 9.045841 10.163804 10 C 7.179472 5.892447 6.231686 4.054996 2.080882 11 C 6.601114 4.081219 5.237265 3.779111 1.347518 12 C 4.085598 3.020716 5.826395 2.423344 1.443769 13 C 4.035306 2.888579 4.880697 1.401383 2.498484 14 C 2.846615 3.006438 5.880148 2.437949 3.846397 15 C 3.718235 3.812573 5.602844 2.952740 5.054447 16 C 1.739513 4.226189 7.166574 2.939954 4.253721 17 C 1.715735 6.330062 9.535973 4.994587 5.905720 18 C 2.544209 6.351227 8.793633 4.094436 5.323421 19 C 8.192200 11.590939 12.288603 8.010110 9.161402 20 C 3.984201 7.639253 9.498606 4.775619 6.034151 21 C 4.702319 8.726763 10.852361 6.096183 7.023321 22 C 6.076495 9.955781 11.653994 6.985406 7.936042 23 C 6.767349 10.230070 11.244397 6.794666 7.990437 24 C 6.296807 9.323601 9.942836 5.638552 7.133540 25 C 4.981339 8.001691 9.000057 4.499691 6.108495 26 C 5.261466 2.376907 3.625450 2.355150 3.032576 27 C 6.423566 3.626473 2.347800 2.643858 3.670734 28 C 7.592380 4.081050 1.341955 4.029755 4.695450 29 C 7.833952 3.618052 2.350530 4.942726 5.176546 30 C 6.917100 2.344368 3.608288 4.794485 4.743186 31 C 5.596703 1.356071 4.067210 3.683607 3.709829 32 H 7.954276 6.967474 6.899092 4.785022 3.122804 33 H 6.805605 3.486272 4.993079 4.257191 2.137746 34 H 4.132658 4.786501 5.737792 0.975652 3.188605 35 H 2.838793 2.285958 6.226517 3.355552 4.123818 36 H 2.450924 7.239300 10.615439 6.058727 6.829383 37 H 4.426878 8.731072 11.375593 6.594136 7.267545 38 H 6.775034 10.816714 12.700931 8.005903 8.782206 39 H 7.122251 9.768106 9.788082 5.827869 7.466590 40 H 4.922788 7.383783 7.992931 3.651833 5.615012 41 H 6.564187 4.514709 2.591989 2.242775 3.770300 42 H 8.867645 4.506202 2.593014 5.986459 6.146332 43 H 7.354625 2.554323 4.508660 5.764023 5.476171 44 H 4.164302 2.314246 6.132166 3.359784 2.074627 45 H 3.481106 3.835660 6.773971 2.735913 2.038921 46 H 4.215614 4.653039 5.478075 2.613221 5.170096 47 H 3.470073 4.394506 6.577950 3.936960 5.960058 48 H 4.611218 3.475400 4.884446 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409206 6.406662 0.000000 9 N 9.158925 11.224312 7.634765 0.000000 10 C 1.321493 1.358091 5.699097 9.908400 0.000000 11 C 2.204736 1.319930 5.655031 11.321299 2.084722 12 C 2.427756 3.601762 3.378367 10.062856 3.467303 13 C 3.305711 4.411513 2.978560 10.030033 4.294134 14 C 4.601688 5.898795 2.479990 10.056641 5.722392 15 C 5.736605 6.932296 3.173275 10.363451 6.779836 16 C 4.681177 6.415654 1.303872 8.895480 5.954643 17 C 5.979710 8.013046 2.306442 7.761698 7.296515 18 C 5.196126 7.335225 1.378391 6.864399 6.497907 19 C 8.220278 10.347226 6.488970 1.162684 9.055899 20 C 5.585042 7.826863 2.462587 5.394848 6.797294 21 C 6.485856 8.745971 3.731879 4.832666 7.653271 22 C 7.216293 9.466099 4.877220 3.510043 8.270847 23 C 7.159011 9.356825 5.091051 2.592506 8.116381 24 C 6.348167 8.498189 4.251778 3.513082 7.307230 25 C 5.511274 7.695691 2.870736 4.835946 6.608221 26 C 4.061640 4.396075 4.436532 11.371203 4.692273 27 C 4.445005 4.492913 5.196915 11.546145 4.820960 28 C 5.540767 5.088468 6.546516 12.862525 5.686707 29 C 6.233796 5.569520 7.218165 13.948925 6.370596 30 C 5.967478 5.487222 6.696534 13.814738 6.273236 31 C 4.950140 4.922772 5.370145 12.591618 5.485171 32 H 2.100013 2.149920 6.310255 9.592471 1.081600 33 H 3.233526 2.147043 6.159782 12.272519 3.144870 34 H 3.195935 4.960895 1.948205 8.181632 4.320568 35 H 5.083250 6.149409 3.323126 10.952240 6.148006 36 H 6.845880 8.901795 3.349730 7.715263 8.146570 37 H 6.841801 9.064198 4.071618 5.636330 8.036717 38 H 8.041114 10.273508 5.836194 3.489286 9.063538 39 H 6.622134 8.649388 4.892460 3.495360 7.458067 40 H 5.113592 7.185475 2.522718 5.651199 6.186889 41 H 4.224862 4.530431 4.941352 10.740953 4.604357 42 H 7.184549 6.300253 8.291609 14.951845 7.201570 43 H 6.762872 6.169270 7.455340 14.724570 7.046103 44 H 3.255140 3.966814 4.099970 10.999733 4.117017 45 H 2.502611 4.183026 2.764898 9.243796 3.735768 46 H 5.630404 6.945448 2.992437 9.638445 6.652172 47 H 6.629849 7.923924 3.467629 10.533781 7.737183 48 H 6.094499 6.953716 4.181374 11.328572 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969357 2.523794 1.504031 2.481515 17 C 7.206095 4.787708 4.820758 3.915363 4.675139 18 C 6.660404 4.388103 4.276861 3.672043 4.348348 19 C 10.358169 8.983862 8.944988 8.925042 9.262464 20 C 7.370168 5.371394 5.292236 4.935460 5.478756 21 C 8.355639 6.411080 6.535341 6.147800 6.770606 22 C 9.234059 7.494136 7.604147 7.346408 7.885148 23 C 9.239049 7.691965 7.643398 7.547168 7.933278 24 C 8.355024 6.849486 6.613074 6.601597 6.869293 25 C 7.379497 5.649059 5.356423 5.239244 5.559550 26 C 3.316250 2.517183 1.524913 2.537656 2.999820 27 C 3.716689 3.582795 2.533334 3.623906 3.667924 28 C 4.391821 4.724889 3.809145 4.772099 4.662097 29 C 4.720395 5.084929 4.352898 5.125935 5.100759 30 C 4.405553 4.397897 3.851229 4.424035 4.641584 31 C 3.710743 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221414 6.623565 7.629427 33 H 1.081168 2.865433 3.577863 4.880653 5.914854 34 H 4.332834 2.645471 1.924003 2.496190 3.096279 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126075 5.746103 5.880049 4.951643 5.674290 37 H 8.595742 6.557813 6.822922 6.312851 7.049850 38 H 10.069774 8.353941 8.565234 8.278075 8.865378 39 H 8.606170 7.310103 6.956981 7.078420 7.210538 40 H 6.832065 5.163002 4.640569 4.613821 4.785033 41 H 3.981559 3.819017 2.722644 3.864015 3.820951 42 H 5.553791 6.132876 5.436723 6.177138 6.065354 43 H 5.064016 5.079076 4.700319 5.098261 5.354075 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030869 2.503319 3.718857 1.402549 22 C 5.979246 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802349 24 C 5.543670 4.943057 3.763990 2.454113 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248568 5.763375 10.314052 6.775111 27 C 4.875676 7.243434 6.564564 10.553806 7.385978 28 C 6.130566 8.535672 7.917334 11.890655 8.766155 29 C 6.579041 8.991060 8.560671 12.937358 9.560425 30 C 5.872799 8.217204 7.969608 12.752478 9.104711 31 C 4.530560 6.854915 6.616142 11.508979 7.774887 32 H 6.732517 7.881502 6.995816 8.833133 7.081980 33 H 5.738243 7.638322 7.222414 11.280742 8.078415 34 H 2.456342 4.208238 3.193654 7.119450 3.801506 35 H 2.118839 4.260535 4.331868 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606813 2.938858 37 H 4.829095 2.744593 2.729525 4.584514 2.162162 38 H 6.867997 5.073083 4.649780 2.672765 3.408477 39 H 6.186006 5.882188 4.633842 2.675366 3.408082 40 H 3.779258 4.031218 2.684855 4.595675 2.150788 41 H 4.893434 7.143099 6.287794 9.791641 6.922747 42 H 7.643647 10.057949 9.637378 13.955932 10.631109 43 H 6.516696 8.774826 8.669030 13.644155 9.878810 44 H 3.395147 5.153373 5.022546 9.905016 6.144472 45 H 2.546483 3.916793 3.536383 8.150681 4.488623 46 H 2.767613 4.804076 4.193191 8.574692 5.087847 47 H 2.691682 4.484076 4.393338 9.424758 5.576534 48 H 3.436137 5.708146 5.405112 10.243412 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045138 9.089740 9.051075 7.944754 6.731757 27 C 8.715150 9.626740 9.389009 8.169846 7.082010 28 C 10.098557 11.010804 10.749377 9.508531 8.444368 29 C 10.856278 11.868256 11.733482 10.547270 9.401755 30 C 10.335034 11.446587 11.474311 10.382453 9.148595 31 C 8.979834 10.114785 10.203105 9.163135 7.898174 32 H 7.841813 8.290672 8.035514 7.286011 6.779448 33 H 9.094849 10.055953 10.113112 9.207916 8.153727 34 H 5.126638 6.019106 5.867294 4.751556 3.563619 35 H 6.803736 8.074427 8.405832 7.547949 6.172320 36 H 2.933473 4.253045 5.274658 5.284448 4.287809 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269442 9.066410 8.697489 7.426852 6.440288 42 H 11.933872 12.934990 12.771597 11.564891 10.440968 43 H 11.062553 12.226346 12.337340 11.291440 10.024914 44 H 7.106658 8.266959 8.584613 7.808157 6.570855 45 H 5.425588 6.531689 6.839282 6.122456 4.929033 46 H 6.445984 7.431458 7.308716 6.148446 4.918953 47 H 6.776856 7.930186 8.081785 7.112785 5.802201 48 H 7.834091 8.936225 8.936445 7.821899 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508007 7.280130 7.282968 33 H 3.139218 3.621662 4.036805 4.063080 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302257 8.319310 9.606207 10.030538 9.211751 37 H 8.342904 9.153853 10.523893 11.167580 10.521983 38 H 10.066878 10.649203 12.035381 12.863347 12.395642 39 H 8.171890 8.212933 9.498098 10.629499 10.606096 40 H 5.914395 6.148770 7.488458 8.494803 8.333444 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323265 3.655694 4.738548 5.443705 5.226119 47 H 4.009955 4.730028 5.643919 5.965030 5.411110 48 H 2.667389 3.193271 3.931820 4.240537 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951175 4.913303 0.000000 35 H 2.828817 7.122947 4.811887 3.496324 0.000000 36 H 7.851835 8.679552 8.565723 5.249574 5.203898 37 H 9.143924 8.289974 9.273625 5.652650 6.815317 38 H 11.048061 9.038355 10.897446 7.041309 8.943661 39 H 9.463306 7.351591 9.479799 5.038503 8.087405 40 H 7.142069 6.430418 7.563287 2.781852 5.629946 41 H 3.369128 5.308143 4.159718 3.167093 4.521331 42 H 3.390762 8.069718 4.830284 6.932729 6.061383 43 H 2.135737 8.075734 4.155198 6.558952 4.571774 44 H 2.797205 5.152399 2.705773 3.635792 2.575765 45 H 4.102273 4.582244 3.800278 2.549818 3.015032 46 H 4.249162 7.395445 6.230512 2.672561 3.062344 47 H 4.431902 8.581354 6.845222 3.908537 2.517635 48 H 3.069273 7.893228 5.738729 3.764927 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316965 0.000000 38 H 4.715530 2.459455 0.000000 39 H 6.298288 4.957897 4.302202 0.000000 40 H 4.757954 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819096 10.110493 7.368289 5.462743 42 H 11.093419 12.250878 13.935320 11.605990 9.513794 43 H 9.719748 11.166027 13.144049 11.567535 9.251532 44 H 6.045262 7.113599 9.073873 8.325015 6.127910 45 H 4.822909 5.519220 7.348710 6.698116 4.618130 46 H 5.815407 6.883752 8.458293 6.373365 4.036107 47 H 5.374397 6.967067 8.861956 7.529237 5.141387 48 H 6.704205 8.114514 9.926687 8.087071 5.700469 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518986 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496663 6.399373 6.061007 4.768274 4.400705 47 H 4.899458 6.879767 5.990690 4.923653 4.818292 48 H 3.557226 5.138035 4.550288 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823430278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000017 -0.000016 0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000000978 -0.000000834 2 9 0.000000028 -0.000000207 -0.000000200 3 9 0.000000952 0.000001281 0.000000534 4 8 0.000000234 0.000000348 0.000000124 5 7 -0.000000609 0.000000227 0.000000382 6 7 -0.000000637 0.000000412 0.000000795 7 7 -0.000000878 0.000000649 0.000001060 8 7 0.000000041 -0.000000308 -0.000000386 9 7 -0.000000363 -0.000000065 0.000000069 10 6 -0.000000797 0.000000616 0.000001015 11 6 -0.000000548 0.000000565 0.000000850 12 6 -0.000000476 -0.000000193 0.000000167 13 6 0.000000159 0.000000202 -0.000000009 14 6 0.000000220 -0.000000330 -0.000000270 15 6 0.000000790 -0.000000131 -0.000000523 16 6 -0.000000081 -0.000000443 -0.000000591 17 6 -0.000000350 -0.000000922 -0.000000674 18 6 -0.000000114 -0.000000662 -0.000000462 19 6 -0.000000188 -0.000000225 0.000000092 20 6 -0.000000130 -0.000000520 -0.000000269 21 6 -0.000000461 -0.000000739 -0.000000359 22 6 -0.000000416 -0.000000648 -0.000000290 23 6 -0.000000316 -0.000000253 -0.000000119 24 6 -0.000000006 -0.000000046 -0.000000072 25 6 0.000000145 -0.000000199 -0.000000150 26 6 0.000000284 0.000000315 0.000000111 27 6 0.000000564 0.000000703 0.000000257 28 6 0.000000711 0.000000880 0.000000431 29 6 0.000000638 0.000000778 0.000000249 30 6 0.000000427 0.000000372 0.000000072 31 6 0.000000213 0.000000170 0.000000065 32 1 -0.000000966 0.000000799 0.000001220 33 1 -0.000000576 0.000000387 0.000000695 34 1 0.000000155 0.000000160 0.000000082 35 1 0.000000176 -0.000000446 -0.000000471 36 1 -0.000000356 -0.000001253 -0.000000816 37 1 -0.000000640 -0.000000985 -0.000000523 38 1 -0.000000690 -0.000000822 -0.000000309 39 1 0.000000202 0.000000223 0.000000094 40 1 0.000000255 0.000000040 -0.000000142 41 1 0.000000600 0.000000834 0.000000369 42 1 0.000000789 0.000000927 0.000000348 43 1 0.000000346 0.000000243 0.000000003 44 1 -0.000000475 -0.000000216 0.000000080 45 1 -0.000000523 -0.000000231 0.000000120 46 1 0.000000853 0.000000059 -0.000000470 47 1 0.000000873 -0.000000378 -0.000000835 48 1 0.000000912 0.000000008 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 71 DE= -7.73D-12 DEPred=-1.64D-11 R= 4.73D-01 Trust test= 4.73D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00287 0.00306 0.00344 0.00768 Eigenvalues --- 0.00960 0.01113 0.01308 0.01453 0.01621 Eigenvalues --- 0.01795 0.01875 0.02003 0.02051 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02189 0.02203 0.02205 0.02220 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02306 Eigenvalues --- 0.02360 0.02483 0.02533 0.03125 0.04153 Eigenvalues --- 0.04339 0.04612 0.04864 0.05102 0.05398 Eigenvalues --- 0.05519 0.05617 0.05976 0.06494 0.06573 Eigenvalues --- 0.07088 0.08238 0.08456 0.09498 0.12710 Eigenvalues --- 0.14889 0.15418 0.15760 0.15912 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16012 0.16024 0.16193 0.16860 0.17922 Eigenvalues --- 0.19018 0.19155 0.20675 0.21842 0.22047 Eigenvalues --- 0.22428 0.22961 0.23218 0.23474 0.23664 Eigenvalues --- 0.24059 0.24542 0.24775 0.24952 0.24995 Eigenvalues --- 0.25002 0.25153 0.25725 0.25798 0.26465 Eigenvalues --- 0.27137 0.28904 0.29353 0.29821 0.30168 Eigenvalues --- 0.32115 0.33470 0.34134 0.34440 0.34493 Eigenvalues --- 0.34577 0.34698 0.34762 0.34807 0.35360 Eigenvalues --- 0.35416 0.35440 0.35466 0.35477 0.35569 Eigenvalues --- 0.35666 0.35908 0.35961 0.36205 0.36545 Eigenvalues --- 0.38077 0.39692 0.41119 0.42129 0.42350 Eigenvalues --- 0.42975 0.43239 0.45402 0.45671 0.46214 Eigenvalues --- 0.46624 0.46802 0.46850 0.47195 0.47681 Eigenvalues --- 0.47797 0.48101 0.49306 0.51280 0.52153 Eigenvalues --- 0.52712 0.53430 0.54088 0.56029 0.59079 Eigenvalues --- 0.63603 0.66082 1.26808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.70288005D-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= 2.42498001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004957 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.967563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975978 6.687837 2 9 0 -2.023078 10.801301 2.789507 3 9 0 2.366689 9.389063 -0.064350 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114459 11.198086 5.101790 6 7 0 2.091480 10.926252 5.993006 7 7 0 2.730187 12.591060 4.598079 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758069 4.204090 11.986487 10 6 0 3.034021 11.786254 5.648976 11 6 0 1.514382 12.187890 4.279504 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370519 15 6 0 -1.352022 7.106933 3.450614 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180339 7.281645 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688840 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105059 6.381635 10.065758 22 6 0 0.823522 5.805777 10.917171 23 6 0 2.016627 5.283147 10.397744 24 6 0 2.264210 5.348828 9.020058 25 6 0 1.326450 5.924059 8.176591 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973720 11.838120 6.182018 33 1 0 0.894710 12.578365 3.484231 34 1 0 0.938639 8.021955 5.322109 35 1 0 -2.212215 8.961747 4.133333 36 1 0 -2.730388 7.073647 8.954862 37 1 0 -1.012188 6.804231 10.485767 38 1 0 0.637339 5.764912 11.985036 39 1 0 3.188273 4.946513 8.618747 40 1 0 1.513898 5.969440 7.109676 41 1 0 1.956514 8.704840 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470824 0.359334 44 1 0 -0.937221 11.094416 4.812064 45 1 0 -0.271824 10.114800 6.132280 46 1 0 -0.462518 6.499239 3.630771 47 1 0 -2.238518 6.494175 3.634456 48 1 0 -1.357596 7.412351 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432437 3.917682 5.615126 2.836732 0.000000 6 N 5.892369 5.216091 6.255418 3.095429 1.350085 7 N 7.619838 5.391447 5.667730 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192519 9.045849 10.163843 10 C 7.179436 5.892448 6.231689 4.055001 2.080883 11 C 6.601079 4.081219 5.237264 3.779113 1.347518 12 C 4.085564 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905693 18 C 2.544208 6.351224 8.793632 4.094433 5.323416 19 C 8.192198 11.590950 12.288606 8.010117 9.161437 20 C 3.984200 7.639255 9.498604 4.775619 6.034159 21 C 4.702320 8.726744 10.852338 6.096157 7.023276 22 C 6.076496 9.955768 11.653974 6.985386 7.936013 23 C 6.767347 10.230078 11.244398 6.794671 7.990465 24 C 6.296803 9.323629 9.942860 5.638585 7.133623 25 C 4.981335 8.001719 9.000081 4.499728 6.108576 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917090 2.344368 3.608288 4.794485 4.743185 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954241 6.967475 6.899097 4.785028 3.122805 33 H 6.805571 3.486271 4.993075 4.257190 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239287 10.615438 6.058719 6.829349 37 H 4.426881 8.731030 11.375550 6.594089 7.267448 38 H 6.775037 10.816690 12.700899 8.005870 8.782147 39 H 7.122246 9.768150 9.788127 5.827924 7.466717 40 H 4.922781 7.383830 7.992980 3.651910 5.615149 41 H 6.564184 4.514709 2.591990 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554323 4.508660 5.764023 5.476171 44 H 4.164263 2.314247 6.132167 3.359783 2.074628 45 H 3.481067 3.835662 6.773970 2.735912 2.038921 46 H 4.215634 4.653042 5.478085 2.613222 5.170097 47 H 3.470108 4.394506 6.577954 3.936961 5.960059 48 H 4.611238 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409222 6.406676 0.000000 9 N 9.158974 11.224366 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908457 0.000000 11 C 2.204736 1.319930 5.655044 11.321342 2.084722 12 C 2.427756 3.601762 3.378377 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736608 6.932299 3.173262 10.363429 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979681 8.013017 2.306443 7.761695 7.296485 18 C 5.196121 7.335221 1.378391 6.864398 6.497903 19 C 8.220322 10.347273 6.488971 1.162684 9.055950 20 C 5.585053 7.826873 2.462587 5.394847 6.797305 21 C 6.485803 8.745919 3.731873 4.832666 7.653215 22 C 7.216259 9.466064 4.877215 3.510043 8.270810 23 C 7.159047 9.356862 5.091051 2.592506 8.116421 24 C 6.348271 8.498292 4.251783 3.513082 7.307344 25 C 5.511375 7.695787 2.870742 4.835946 6.608326 26 C 4.061643 4.396077 4.436534 11.371212 4.692275 27 C 4.445008 4.492915 5.196916 11.546151 4.820963 28 C 5.540769 5.088470 6.546516 12.862531 5.686709 29 C 6.233797 5.569521 7.218166 13.948932 6.370597 30 C 5.967479 5.487222 6.696536 13.814747 6.273237 31 C 4.950141 4.922773 5.370147 12.591628 5.485172 32 H 2.100013 2.149920 6.310272 9.592538 1.081600 33 H 3.233526 2.147043 6.159792 12.272558 3.144870 34 H 3.195948 4.960905 1.948207 8.181639 4.320580 35 H 5.083252 6.149410 3.323127 10.952243 6.148009 36 H 6.845843 8.901757 3.349730 7.715257 8.146531 37 H 6.841690 9.064085 4.071606 5.636332 8.036599 38 H 8.041044 10.273434 5.836188 3.489287 9.063460 39 H 6.622292 8.649551 4.892468 3.495359 7.458244 40 H 5.113760 7.185634 2.522731 5.651199 6.187063 41 H 4.224865 4.530433 4.941353 10.740957 4.604361 42 H 7.184550 6.300253 8.291610 14.951852 7.201571 43 H 6.762872 6.169270 7.455341 14.724580 7.046103 44 H 3.255139 3.966814 4.099979 10.999759 4.117016 45 H 2.502610 4.183026 2.764912 9.243824 3.735767 46 H 5.630408 6.945454 2.992419 9.638416 6.652177 47 H 6.629853 7.923926 3.467616 10.533753 7.737187 48 H 6.094501 6.953719 4.181362 11.328549 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206068 4.787683 4.820748 3.915364 4.675151 18 C 6.660399 4.388097 4.276857 3.672041 4.348345 19 C 10.358207 8.983886 8.944997 8.925040 9.262443 20 C 7.370176 5.371399 5.292237 4.935458 5.478746 21 C 8.355592 6.411044 6.535317 6.147791 6.770606 22 C 9.234029 7.494113 7.604130 7.346401 7.885143 23 C 9.239079 7.691984 7.643405 7.547166 7.933259 24 C 8.355111 6.849545 6.613106 6.601601 6.869263 25 C 7.379579 5.649119 5.356457 5.239249 5.559521 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716689 3.582794 2.533334 3.623907 3.667928 28 C 4.391821 4.724888 3.809145 4.772100 4.662102 29 C 4.720395 5.084929 4.352898 5.125935 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496189 3.096270 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126040 5.746074 5.880038 4.951644 5.674306 37 H 8.595642 6.557735 6.822874 6.312836 7.049858 38 H 10.069711 8.353896 8.565205 8.278065 8.865379 39 H 8.606305 7.310193 6.957032 7.078428 7.210499 40 H 6.832203 5.163105 4.640633 4.613832 4.784990 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553790 6.132876 5.436723 6.177139 6.065359 43 H 5.064015 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130566 8.535668 7.917331 11.890659 8.766154 29 C 6.579040 8.991056 8.560669 12.937363 9.560424 30 C 5.872798 8.217197 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616138 11.508987 7.774887 32 H 6.732517 7.881472 6.995812 8.833192 7.081994 33 H 5.738239 7.638296 7.222409 11.280776 8.078421 34 H 2.456341 4.208231 3.193650 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153346 5.022540 9.905040 6.144476 45 H 2.546478 3.916763 3.536377 8.150706 4.488629 46 H 2.767613 4.804087 4.193184 8.574665 5.087832 47 H 2.691685 4.484098 4.393338 9.424733 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051080 7.944782 6.731786 27 C 8.715127 9.626721 9.389012 8.169873 7.082038 28 C 10.098535 11.010785 10.749380 9.508556 8.444394 29 C 10.856256 11.868239 11.733485 10.547295 9.401780 30 C 10.335013 11.446571 11.474317 10.382479 9.148620 31 C 8.979813 10.114769 10.203111 9.163162 7.898201 32 H 7.841754 8.290633 8.035560 7.286138 6.779563 33 H 9.094806 10.055925 10.113138 9.207992 8.153799 34 H 5.126613 6.019088 5.867299 4.751587 3.563655 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269418 9.066389 8.697491 7.426880 6.440317 42 H 11.933851 12.934973 12.771600 11.564915 10.440992 43 H 11.062533 12.226331 12.337346 11.291465 10.024938 44 H 7.106624 8.266938 8.584631 7.808211 6.570909 45 H 5.425549 6.531665 6.839303 6.122518 4.929098 46 H 6.445980 7.431448 7.308690 6.148406 4.918914 47 H 6.776869 7.930190 8.081763 7.112741 5.802156 48 H 7.834088 8.936217 8.936426 7.821871 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665724 6.508011 7.280132 7.282970 33 H 3.139217 3.621659 4.036801 4.063077 3.627598 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342859 9.153809 10.523849 11.167538 10.521941 38 H 10.066849 10.649171 12.035349 12.863317 12.395614 39 H 8.171938 8.212981 9.498143 10.629543 10.606140 40 H 5.914451 6.148826 7.488509 8.494850 8.333491 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951189 4.913308 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679512 8.565690 5.249566 5.203899 37 H 9.143881 8.289848 9.273532 5.652606 6.815304 38 H 11.048033 9.038269 10.897388 7.041280 8.943654 39 H 9.463352 7.351791 9.479919 5.038554 8.087417 40 H 7.142118 6.430605 7.563408 2.781931 5.629959 41 H 3.369128 5.308148 4.159715 3.167092 4.521331 42 H 3.390762 8.069720 4.830281 6.932728 6.061382 43 H 2.135737 8.075735 4.155196 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395452 6.230514 2.672551 3.062344 47 H 4.431904 8.581359 6.845221 3.908531 2.517634 48 H 3.069277 7.893231 5.738729 3.764917 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819052 10.110459 7.368339 5.462803 42 H 11.093415 12.250836 13.935290 11.606033 9.513839 43 H 9.719739 11.165986 13.144022 11.567577 9.251576 44 H 6.045230 7.113524 9.073830 8.325098 6.128001 45 H 4.822874 5.519136 7.348664 6.698208 4.618238 46 H 5.815421 6.883758 8.458289 6.373314 4.036048 47 H 5.374424 6.967100 8.861972 7.529175 5.141315 48 H 6.704220 8.114518 9.926684 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820056743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000020 0.000018 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1103 310. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 -0.000000989 -0.000000677 2 9 0.000000016 -0.000000200 -0.000000175 3 9 0.000000984 0.000001252 0.000000531 4 8 0.000000279 0.000000291 0.000000127 5 7 -0.000000586 0.000000294 0.000000672 6 7 -0.000000730 0.000000297 0.000000603 7 7 -0.000000667 0.000000726 0.000001149 8 7 0.000000083 -0.000000341 -0.000000411 9 7 -0.000000330 -0.000000061 0.000000104 10 6 -0.000000871 0.000000700 0.000000995 11 6 -0.000000727 0.000000286 0.000000736 12 6 -0.000000297 -0.000000006 0.000000161 13 6 0.000000000 0.000000042 -0.000000010 14 6 0.000000287 -0.000000225 -0.000000462 15 6 0.000000742 -0.000000091 -0.000000544 16 6 0.000000268 -0.000000534 -0.000000376 17 6 -0.000000321 -0.000000986 -0.000000728 18 6 -0.000000124 -0.000000562 -0.000000454 19 6 -0.000000322 -0.000000156 -0.000000040 20 6 -0.000000198 -0.000000506 -0.000000292 21 6 -0.000000453 -0.000000769 -0.000000386 22 6 -0.000000470 -0.000000684 -0.000000315 23 6 -0.000000210 -0.000000312 -0.000000042 24 6 0.000000098 -0.000000045 0.000000082 25 6 0.000000023 -0.000000084 -0.000000221 26 6 0.000000293 0.000000318 0.000000119 27 6 0.000000557 0.000000684 0.000000291 28 6 0.000000665 0.000000937 0.000000378 29 6 0.000000671 0.000000746 0.000000272 30 6 0.000000402 0.000000376 0.000000105 31 6 0.000000215 0.000000191 -0.000000012 32 1 -0.000000967 0.000000774 0.000001224 33 1 -0.000000600 0.000000457 0.000000650 34 1 0.000000146 0.000000153 0.000000076 35 1 0.000000175 -0.000000422 -0.000000471 36 1 -0.000000382 -0.000001224 -0.000000871 37 1 -0.000000623 -0.000001073 -0.000000535 38 1 -0.000000705 -0.000000852 -0.000000343 39 1 0.000000212 0.000000270 0.000000079 40 1 0.000000289 0.000000071 -0.000000127 41 1 0.000000602 0.000000813 0.000000359 42 1 0.000000788 0.000000930 0.000000341 43 1 0.000000359 0.000000242 0.000000009 44 1 -0.000000522 -0.000000198 0.000000088 45 1 -0.000000533 -0.000000250 0.000000111 46 1 0.000000897 0.000000055 -0.000000441 47 1 0.000000883 -0.000000361 -0.000000820 48 1 0.000000911 0.000000025 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001252 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000039 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 72 DE= 2.14D-11 DEPred=-2.97D-11 R=-7.20D-01 Trust test=-7.20D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00209 0.00250 0.00308 0.00331 0.00774 Eigenvalues --- 0.00960 0.01120 0.01331 0.01466 0.01623 Eigenvalues --- 0.01795 0.01875 0.02001 0.02053 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02189 0.02203 0.02206 0.02222 0.02229 Eigenvalues --- 0.02235 0.02255 0.02263 0.02293 0.02312 Eigenvalues --- 0.02362 0.02484 0.02535 0.03125 0.04153 Eigenvalues --- 0.04366 0.04613 0.04859 0.05103 0.05409 Eigenvalues --- 0.05519 0.05617 0.05977 0.06496 0.06589 Eigenvalues --- 0.07093 0.08258 0.08481 0.09538 0.12727 Eigenvalues --- 0.14874 0.15552 0.15777 0.15918 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16012 0.16025 0.16196 0.16849 0.17954 Eigenvalues --- 0.19011 0.19269 0.20684 0.22003 0.22056 Eigenvalues --- 0.22429 0.22962 0.23235 0.23501 0.23675 Eigenvalues --- 0.24075 0.24567 0.24798 0.24971 0.24996 Eigenvalues --- 0.25004 0.25187 0.25749 0.25816 0.26649 Eigenvalues --- 0.27154 0.28923 0.29361 0.29838 0.30188 Eigenvalues --- 0.32186 0.33472 0.34132 0.34444 0.34492 Eigenvalues --- 0.34579 0.34696 0.34777 0.34824 0.35359 Eigenvalues --- 0.35417 0.35443 0.35467 0.35482 0.35569 Eigenvalues --- 0.35669 0.35917 0.35961 0.36206 0.36552 Eigenvalues --- 0.38193 0.39782 0.41124 0.42101 0.42359 Eigenvalues --- 0.42984 0.43375 0.45403 0.45827 0.46243 Eigenvalues --- 0.46611 0.46802 0.46846 0.47251 0.47686 Eigenvalues --- 0.47796 0.48105 0.49362 0.51315 0.52214 Eigenvalues --- 0.52861 0.53431 0.54078 0.56093 0.59130 Eigenvalues --- 0.63677 0.66146 1.26817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.00304019D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54315 0.45685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002270 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 -0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 -0.00000 0.00000 -0.00000 2.06497 R29 2.59230 0.00000 -0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 -0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 -0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 -0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 0.00000 2.64996 R38 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 -0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 -0.00000 0.00000 -0.00000 2.04998 R42 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 0.00000 -0.00000 2.63750 R44 2.63912 0.00000 -0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 0.00000 2.62088 R46 2.04612 0.00000 -0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 0.00000 -0.00000 1.56326 A2 1.86235 0.00000 -0.00000 0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 -0.00000 0.00000 -0.00000 2.26363 A6 1.78572 0.00000 -0.00000 0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 -0.00000 0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 0.00000 2.14994 A12 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A14 2.20826 -0.00000 -0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.851398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975965 6.687834 2 9 0 -2.023075 10.801310 2.789512 3 9 0 2.366680 9.389053 -0.064355 4 8 0 1.086728 8.436993 4.451644 5 7 0 1.114470 11.198077 5.101789 6 7 0 2.091492 10.926236 5.993002 7 7 0 2.730205 12.591042 4.598076 8 7 0 -0.482872 7.381290 6.490171 9 7 0 3.758078 4.204117 11.986493 10 6 0 3.034037 11.786233 5.648970 11 6 0 1.514397 12.187880 4.279503 12 6 0 -0.113716 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334937 4.370521 15 6 0 -1.352036 7.106939 3.450613 16 6 0 -1.466692 7.890383 5.802418 17 6 0 -2.180346 7.281632 8.048480 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978131 4.688861 11.273374 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105078 6.381603 10.065755 22 6 0 0.823505 5.805751 10.917169 23 6 0 2.016631 5.283161 10.397747 24 6 0 2.264230 5.348875 9.020066 25 6 0 1.326467 5.924100 8.176598 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174313 9.306646 1.956445 28 6 0 1.280407 9.737408 0.642400 29 6 0 0.304995 10.513590 0.034951 30 6 0 -0.814914 10.866133 0.781477 31 6 0 -0.918333 10.434429 2.093902 32 1 0 3.973738 11.838092 6.182010 33 1 0 0.894725 12.578360 3.484233 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212218 8.961756 4.133339 36 1 0 -2.730397 7.073628 8.954855 37 1 0 -1.012223 6.804167 10.485761 38 1 0 0.637309 5.764860 11.985030 39 1 0 3.188308 4.946590 8.618759 40 1 0 1.513928 5.969505 7.109686 41 1 0 1.956506 8.704830 2.401817 42 1 0 0.423444 10.832039 -0.994594 43 1 0 -1.610089 11.470834 0.359339 44 1 0 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6.330055 9.535972 4.994583 5.905704 18 C 2.544208 6.351225 8.793632 4.094434 5.323417 19 C 8.192199 11.590945 12.288604 8.010113 9.161419 20 C 3.984201 7.639254 9.498605 4.775619 6.034154 21 C 4.702319 8.726753 10.852349 6.096169 7.023295 22 C 6.076496 9.955773 11.653983 6.985395 7.936025 23 C 6.767348 10.230074 11.244397 6.794668 7.990450 24 C 6.296805 9.323616 9.942849 5.638570 7.133583 25 C 4.981337 8.001706 9.000070 4.499711 6.108538 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176546 30 C 6.917095 2.344368 3.608288 4.794485 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954256 6.967476 6.899095 4.785025 3.122804 33 H 6.805587 3.486273 4.993076 4.257190 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188610 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450925 7.239293 10.615439 6.058723 6.829363 37 H 4.426880 8.731049 11.375569 6.594110 7.267491 38 H 6.775036 10.816701 12.700913 8.005884 8.782172 39 H 7.122248 9.768130 9.788106 5.827899 7.466657 40 H 4.922784 7.383808 7.992957 3.651874 5.615085 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354619 2.554323 4.508660 5.764023 5.476171 44 H 4.164281 2.314246 6.132166 3.359784 2.074628 45 H 3.481084 3.835661 6.773970 2.735912 2.038921 46 H 4.215625 4.653041 5.478081 2.613222 5.170097 47 H 3.470092 4.394506 6.577953 3.936960 5.960058 48 H 4.611229 3.475403 4.884447 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409214 6.406669 0.000000 9 N 9.158948 11.224337 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908427 0.000000 11 C 2.204736 1.319930 5.655037 11.321319 2.084722 12 C 2.427756 3.601762 3.378372 10.062869 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173268 10.363440 6.779838 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979693 8.013029 2.306442 7.761696 7.296497 18 C 5.196122 7.335221 1.378391 6.864399 6.497903 19 C 8.220299 10.347248 6.488971 1.162684 9.055923 20 C 5.585046 7.826866 2.462587 5.394847 6.797298 21 C 6.485825 8.745940 3.731876 4.832666 7.653238 22 C 7.216272 9.466077 4.877217 3.510043 8.270824 23 C 7.159028 9.356842 5.091051 2.592506 8.116400 24 C 6.348221 8.498242 4.251781 3.513082 7.307289 25 C 5.511327 7.695741 2.870739 4.835946 6.608276 26 C 4.061642 4.396076 4.436533 11.371207 4.692274 27 C 4.445006 4.492914 5.196916 11.546147 4.820962 28 C 5.540768 5.088469 6.546516 12.862527 5.686708 29 C 6.233797 5.569521 7.218165 13.948928 6.370597 30 C 5.967479 5.487223 6.696535 13.814743 6.273237 31 C 4.950141 4.922773 5.370146 12.591623 5.485172 32 H 2.100013 2.149920 6.310262 9.592503 1.081600 33 H 3.233526 2.147043 6.159787 12.272537 3.144870 34 H 3.195941 4.960900 1.948206 8.181635 4.320574 35 H 5.083251 6.149410 3.323127 10.952241 6.148007 36 H 6.845858 8.901773 3.349730 7.715260 8.146547 37 H 6.841738 9.064134 4.071612 5.636331 8.036650 38 H 8.041073 10.273465 5.836191 3.489286 9.063492 39 H 6.622218 8.649474 4.892464 3.495359 7.458160 40 H 5.113682 7.185560 2.522725 5.651199 6.186982 41 H 4.224864 4.530431 4.941353 10.740954 4.604359 42 H 7.184549 6.300253 8.291610 14.951848 7.201571 43 H 6.762872 6.169271 7.455340 14.724575 7.046104 44 H 3.255140 3.966814 4.099975 10.999746 4.117017 45 H 2.502611 4.183026 2.764905 9.243810 3.735767 46 H 5.630406 6.945451 2.992427 9.638429 6.652174 47 H 6.629851 7.923925 3.467622 10.533767 7.737185 48 H 6.094500 6.953718 4.181367 11.328560 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969355 2.523793 1.504031 2.481515 17 C 7.206080 4.787694 4.820752 3.915364 4.675146 18 C 6.660400 4.388099 4.276859 3.672042 4.348347 19 C 10.358187 8.983874 8.944992 8.925041 9.262453 20 C 7.370171 5.371396 5.292236 4.935459 5.478751 21 C 8.355612 6.411060 6.535328 6.147795 6.770606 22 C 9.234041 7.494123 7.604137 7.346404 7.885146 23 C 9.239063 7.691975 7.643401 7.547167 7.933268 24 C 8.355069 6.849518 6.613091 6.601599 6.869277 25 C 7.379540 5.649091 5.356441 5.239247 5.559534 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772100 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100762 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332838 2.645474 1.924004 2.496190 3.096274 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126055 5.746087 5.880043 4.951644 5.674299 37 H 8.595686 6.557770 6.822896 6.312843 7.049855 38 H 10.069738 8.353916 8.565218 8.278070 8.865379 39 H 8.606242 7.310151 6.957008 7.078424 7.210517 40 H 6.832139 5.163058 4.640604 4.613827 4.785010 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064016 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314056 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130567 8.535670 7.917332 11.890656 8.766154 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854910 6.616140 11.508983 7.774887 32 H 6.732516 7.881484 6.995812 8.833160 7.081985 33 H 5.738241 7.638308 7.222410 11.280758 8.078417 34 H 2.456342 4.208234 3.193652 7.119453 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675365 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153359 5.022543 9.905028 6.144474 45 H 2.546480 3.916776 3.536379 8.150694 4.488626 46 H 2.767613 4.804083 4.193188 8.574678 5.087839 47 H 2.691684 4.484088 4.393338 9.424745 5.576529 48 H 3.436137 5.708152 5.405111 10.243401 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045125 9.089731 9.051077 7.944769 6.731772 27 C 8.715137 9.626729 9.389010 8.169860 7.082025 28 C 10.098545 11.010793 10.749378 9.508544 8.444382 29 C 10.856266 11.868246 11.733483 10.547283 9.401768 30 C 10.335023 11.446578 11.474314 10.382467 9.148608 31 C 8.979822 10.114776 10.203108 9.163149 7.898189 32 H 7.841778 8.290647 8.035535 7.286077 6.779508 33 H 9.094825 10.055936 10.113124 9.207956 8.153765 34 H 5.126624 6.019096 5.867296 4.751572 3.563638 35 H 6.803733 8.074425 8.405833 7.547953 6.172325 36 H 2.933479 4.253048 5.274655 5.284442 4.287802 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269429 9.066398 8.697490 7.426867 6.440304 42 H 11.933860 12.934980 12.771598 11.564903 10.440981 43 H 11.062542 12.226337 12.337343 11.291453 10.024927 44 H 7.106640 8.266947 8.584622 7.808186 6.570884 45 H 5.425566 6.531676 6.839293 6.122489 4.929068 46 H 6.445982 7.431453 7.308702 6.148425 4.918932 47 H 6.776864 7.930189 8.081774 7.112762 5.802177 48 H 7.834090 8.936221 8.936435 7.821884 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282970 33 H 3.139217 3.621660 4.036802 4.063078 3.627599 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342879 9.153828 10.523869 11.167557 10.521960 38 H 10.066862 10.649185 12.035363 12.863330 12.395626 39 H 8.171915 8.212959 9.498122 10.629522 10.606120 40 H 5.914425 6.148800 7.488485 8.494828 8.333469 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655698 4.738553 5.443710 5.226123 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951181 4.913305 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851830 8.679528 8.565705 5.249570 5.203898 37 H 9.143900 8.289902 9.273573 5.652626 6.815310 38 H 11.048045 9.038304 10.897413 7.041293 8.943657 39 H 9.463331 7.351696 9.479862 5.038530 8.087412 40 H 7.142095 6.430517 7.563352 2.781894 5.629953 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069719 4.830282 6.932728 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249165 7.395448 6.230513 2.672556 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069275 7.893230 5.738729 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316982 0.000000 38 H 4.715536 2.459456 0.000000 39 H 6.298279 4.957897 4.302202 0.000000 40 H 4.757944 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819072 10.110474 7.368315 5.462775 42 H 11.093417 12.250855 13.935303 11.606013 9.513819 43 H 9.719743 11.166005 13.144034 11.567557 9.251556 44 H 6.045245 7.113558 9.073849 8.325060 6.127959 45 H 4.822889 5.519174 7.348684 6.698166 4.618189 46 H 5.815415 6.883756 8.458291 6.373338 4.036075 47 H 5.374413 6.967086 8.861966 7.529204 5.141349 48 H 6.704214 8.114517 9.926686 8.087052 5.700449 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399378 6.061010 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818292 48 H 3.557226 5.138038 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822113627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000008 -0.000008 0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2795 398. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000000965 -0.000000802 2 9 0.000000004 -0.000000199 -0.000000176 3 9 0.000000950 0.000001271 0.000000544 4 8 0.000000224 0.000000321 0.000000139 5 7 -0.000000573 0.000000289 0.000000473 6 7 -0.000000646 0.000000323 0.000000790 7 7 -0.000000891 0.000000699 0.000001028 8 7 0.000000044 -0.000000359 -0.000000278 9 7 -0.000000276 -0.000000114 0.000000145 10 6 -0.000000836 0.000000608 0.000001041 11 6 -0.000000624 0.000000507 0.000000730 12 6 -0.000000449 -0.000000099 0.000000173 13 6 0.000000129 0.000000106 0.000000012 14 6 0.000000274 -0.000000269 -0.000000350 15 6 0.000000766 -0.000000136 -0.000000563 16 6 0.000000031 -0.000000456 -0.000000499 17 6 -0.000000147 -0.000000981 -0.000000724 18 6 -0.000000123 -0.000000647 -0.000000382 19 6 -0.000000284 -0.000000172 0.000000022 20 6 -0.000000152 -0.000000493 -0.000000423 21 6 -0.000000446 -0.000000738 -0.000000434 22 6 -0.000000496 -0.000000633 -0.000000245 23 6 -0.000000256 -0.000000275 -0.000000149 24 6 -0.000000013 -0.000000012 -0.000000120 25 6 0.000000050 -0.000000152 -0.000000104 26 6 0.000000310 0.000000315 0.000000094 27 6 0.000000533 0.000000703 0.000000293 28 6 0.000000705 0.000000909 0.000000380 29 6 0.000000658 0.000000754 0.000000270 30 6 0.000000410 0.000000379 0.000000084 31 6 0.000000252 0.000000156 0.000000018 32 1 -0.000000949 0.000000784 0.000001235 33 1 -0.000000550 0.000000394 0.000000722 34 1 0.000000153 0.000000170 0.000000053 35 1 0.000000175 -0.000000437 -0.000000470 36 1 -0.000000384 -0.000001238 -0.000000838 37 1 -0.000000642 -0.000001020 -0.000000511 38 1 -0.000000692 -0.000000836 -0.000000311 39 1 0.000000198 0.000000240 0.000000104 40 1 0.000000270 0.000000042 -0.000000092 41 1 0.000000592 0.000000829 0.000000362 42 1 0.000000789 0.000000929 0.000000344 43 1 0.000000348 0.000000244 0.000000005 44 1 -0.000000474 -0.000000221 0.000000102 45 1 -0.000000519 -0.000000231 0.000000092 46 1 0.000000873 0.000000066 -0.000000452 47 1 0.000000877 -0.000000369 -0.000000825 48 1 0.000000912 0.000000017 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000022 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 73 DE= -1.41D-11 DEPred=-1.85D-11 R= 7.61D-01 Trust test= 7.61D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00283 0.00307 0.00341 0.00767 Eigenvalues --- 0.00960 0.01113 0.01305 0.01451 0.01621 Eigenvalues --- 0.01795 0.01876 0.02004 0.02051 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02189 0.02203 0.02205 0.02220 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02305 Eigenvalues --- 0.02360 0.02483 0.02533 0.03126 0.04153 Eigenvalues --- 0.04335 0.04613 0.04863 0.05102 0.05400 Eigenvalues --- 0.05521 0.05617 0.05977 0.06495 0.06578 Eigenvalues --- 0.07095 0.08238 0.08449 0.09497 0.12717 Eigenvalues --- 0.14918 0.15411 0.15759 0.15910 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16012 0.16023 0.16195 0.16874 0.17926 Eigenvalues --- 0.19016 0.19153 0.20677 0.21813 0.22047 Eigenvalues --- 0.22429 0.22965 0.23223 0.23474 0.23668 Eigenvalues --- 0.24065 0.24537 0.24770 0.24941 0.24996 Eigenvalues --- 0.25001 0.25145 0.25730 0.25803 0.26450 Eigenvalues --- 0.27141 0.28917 0.29357 0.29821 0.30167 Eigenvalues --- 0.32120 0.33472 0.34137 0.34436 0.34494 Eigenvalues --- 0.34577 0.34698 0.34769 0.34812 0.35359 Eigenvalues --- 0.35416 0.35440 0.35466 0.35477 0.35570 Eigenvalues --- 0.35667 0.35919 0.35961 0.36207 0.36526 Eigenvalues --- 0.38086 0.39672 0.41073 0.42084 0.42358 Eigenvalues --- 0.42975 0.43252 0.45400 0.45675 0.46211 Eigenvalues --- 0.46622 0.46803 0.46848 0.47207 0.47682 Eigenvalues --- 0.47778 0.48098 0.49329 0.51285 0.52147 Eigenvalues --- 0.52719 0.53432 0.54092 0.56023 0.59066 Eigenvalues --- 0.63598 0.66097 1.26843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.18599903D-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= 2.41679679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.644871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975977 6.687837 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366689 9.389062 -0.064350 4 8 0 1.086732 8.436999 4.451647 5 7 0 1.114460 11.198085 5.101789 6 7 0 2.091482 10.926251 5.993004 7 7 0 2.730188 12.591059 4.598077 8 7 0 -0.482869 7.381285 6.490170 9 7 0 3.758070 4.204093 11.986488 10 6 0 3.034023 11.786253 5.648973 11 6 0 1.514383 12.187890 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334933 4.370520 15 6 0 -1.352024 7.106933 3.450614 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180340 7.281644 8.048484 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978125 4.688842 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105062 6.381631 10.065758 22 6 0 0.823519 5.805773 10.917171 23 6 0 2.016627 5.283148 10.397744 24 6 0 2.264212 5.348833 9.020059 25 6 0 1.326452 5.924064 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737412 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973722 11.838118 6.182014 33 1 0 0.894710 12.578365 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212215 8.961748 4.133334 36 1 0 -2.730389 7.073645 8.954861 37 1 0 -1.012192 6.804222 10.485767 38 1 0 0.637335 5.764905 11.985035 39 1 0 3.188277 4.946522 8.618749 40 1 0 1.513901 5.969448 7.109678 41 1 0 1.956513 8.704839 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470825 0.359334 44 1 0 -0.937220 11.094416 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462519 6.499240 3.630771 47 1 0 -2.238519 6.494176 3.634457 48 1 0 -1.357597 7.412352 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432439 3.917681 5.615126 2.836732 0.000000 6 N 5.892371 5.216091 6.255416 3.095428 1.350085 7 N 7.619840 5.391446 5.667729 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192519 9.045849 10.163842 10 C 7.179438 5.892447 6.231687 4.055001 2.080882 11 C 6.601080 4.081218 5.237263 3.779113 1.347518 12 C 4.085566 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535971 4.994581 5.905694 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590949 12.288606 8.010116 9.161436 20 C 3.984200 7.639255 9.498605 4.775619 6.034159 21 C 4.702320 8.726745 10.852340 6.096159 7.023279 22 C 6.076496 9.955769 11.653976 6.985388 7.936016 23 C 6.767347 10.230078 11.244398 6.794671 7.990465 24 C 6.296803 9.323628 9.942859 5.638583 7.133619 25 C 4.981335 8.001717 9.000080 4.499726 6.108573 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917091 2.344368 3.608288 4.794485 4.743184 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954243 6.967474 6.899095 4.785028 3.122804 33 H 6.805572 3.486270 4.993076 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058720 6.829351 37 H 4.426881 8.731033 11.375553 6.594092 7.267455 38 H 6.775037 10.816691 12.700901 8.005872 8.782151 39 H 7.122246 9.768148 9.788124 5.827921 7.466711 40 H 4.922781 7.383827 7.992977 3.651905 5.615142 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476170 44 H 4.164264 2.314247 6.132167 3.359784 2.074628 45 H 3.481069 3.835662 6.773970 2.735911 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170097 47 H 3.470107 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409222 6.406676 0.000000 9 N 9.158972 11.224365 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908456 0.000000 11 C 2.204736 1.319930 5.655043 11.321341 2.084722 12 C 2.427756 3.601762 3.378377 10.062881 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932298 3.173263 10.363430 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954642 17 C 5.979683 8.013019 2.306442 7.761695 7.296487 18 C 5.196123 7.335222 1.378391 6.864398 6.497904 19 C 8.220321 10.347273 6.488970 1.162684 9.055949 20 C 5.585054 7.826874 2.462587 5.394847 6.797306 21 C 6.485807 8.745923 3.731873 4.832666 7.653220 22 C 7.216262 9.466068 4.877216 3.510043 8.270815 23 C 7.159046 9.356862 5.091051 2.592507 8.116421 24 C 6.348266 8.498288 4.251783 3.513082 7.307339 25 C 5.511370 7.695783 2.870742 4.835946 6.608322 26 C 4.061642 4.396076 4.436534 11.371212 4.692274 27 C 4.445006 4.492914 5.196916 11.546150 4.820962 28 C 5.540767 5.088468 6.546516 12.862530 5.686708 29 C 6.233796 5.569519 7.218166 13.948932 6.370596 30 C 5.967478 5.487220 6.696536 13.814747 6.273236 31 C 4.950140 4.922772 5.370147 12.591627 5.485171 32 H 2.100013 2.149920 6.310272 9.592537 1.081600 33 H 3.233526 2.147043 6.159792 12.272557 3.144870 34 H 3.195948 4.960906 1.948207 8.181639 4.320580 35 H 5.083252 6.149409 3.323127 10.952243 6.148008 36 H 6.845846 8.901759 3.349730 7.715257 8.146534 37 H 6.841698 9.064093 4.071607 5.636332 8.036608 38 H 8.041050 10.273440 5.836188 3.489287 9.063467 39 H 6.622285 8.649543 4.892467 3.495359 7.458236 40 H 5.113752 7.185627 2.522730 5.651199 6.187055 41 H 4.224864 4.530432 4.941353 10.740957 4.604360 42 H 7.184548 6.300251 8.291610 14.951851 7.201570 43 H 6.762871 6.169268 7.455341 14.724580 7.046102 44 H 3.255140 3.966814 4.099978 10.999757 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735767 46 H 5.630408 6.945453 2.992420 9.638417 6.652177 47 H 6.629852 7.923926 3.467616 10.533755 7.737187 48 H 6.094501 6.953718 4.181362 11.328550 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820749 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358206 8.983884 8.944996 8.925040 9.262444 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355596 6.411046 6.535319 6.147792 6.770606 22 C 9.234032 7.494115 7.604131 7.346401 7.885143 23 C 9.239079 7.691983 7.643404 7.547166 7.933260 24 C 8.355107 6.849542 6.613104 6.601600 6.869264 25 C 7.379576 5.649116 5.356455 5.239248 5.559522 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084929 4.352898 5.125936 5.100763 30 C 4.405551 4.397897 3.851229 4.424036 4.641588 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496189 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126042 5.746075 5.880038 4.951644 5.674305 37 H 8.595648 6.557740 6.822877 6.312837 7.049858 38 H 10.069716 8.353899 8.565207 8.278066 8.865378 39 H 8.606299 7.310188 6.957029 7.078427 7.210501 40 H 6.832197 5.163099 4.640629 4.613831 4.784992 41 H 3.981559 3.819016 2.722644 3.864016 3.820953 42 H 5.553789 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220067 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917331 11.890659 8.766154 29 C 6.579040 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732517 7.881474 6.995814 8.833191 7.081995 33 H 5.738239 7.638297 7.222409 11.280775 8.078421 34 H 2.456341 4.208231 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829086 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031208 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644163 9.878810 44 H 3.395140 5.153347 5.022540 9.905038 6.144476 45 H 2.546479 3.916765 3.536377 8.150705 4.488629 46 H 2.767613 4.804087 4.193185 8.574666 5.087832 47 H 2.691685 4.484097 4.393338 9.424734 5.576524 48 H 3.436137 5.708156 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089724 9.051080 7.944780 6.731784 27 C 8.715128 9.626722 9.389012 8.169871 7.082036 28 C 10.098536 11.010786 10.749380 9.508555 8.444392 29 C 10.856257 11.868240 11.733485 10.547293 9.401779 30 C 10.335015 11.446572 11.474316 10.382478 9.148619 31 C 8.979814 10.114770 10.203111 9.163161 7.898200 32 H 7.841760 8.290638 8.035560 7.286134 6.779559 33 H 9.094809 10.055927 10.113138 9.207989 8.153796 34 H 5.126615 6.019090 5.867299 4.751585 3.563653 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274652 5.284436 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066390 8.697491 7.426878 6.440316 42 H 11.933852 12.934974 12.771600 11.564914 10.440991 43 H 11.062534 12.226332 12.337345 11.291464 10.024937 44 H 7.106626 8.266939 8.584630 7.808208 6.570906 45 H 5.425552 6.531667 6.839302 6.122514 4.929094 46 H 6.445980 7.431448 7.308691 6.148408 4.918916 47 H 6.776868 7.930190 8.081764 7.112743 5.802158 48 H 7.834088 8.936217 8.936426 7.821872 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280130 7.282969 33 H 3.139216 3.621659 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342862 9.153811 10.523852 11.167540 10.521944 38 H 10.066851 10.649173 12.035351 12.863319 12.395616 39 H 8.171935 8.212978 9.498141 10.629540 10.606137 40 H 5.914448 6.148823 7.488506 8.494847 8.333488 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913801 4.970039 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951189 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679515 8.565692 5.249567 5.203898 37 H 9.143884 8.289857 9.273538 5.652609 6.815305 38 H 11.048035 9.038277 10.897392 7.041282 8.943655 39 H 9.463349 7.351782 9.479913 5.038551 8.087416 40 H 7.142115 6.430596 7.563402 2.781926 5.629958 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069718 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582243 3.800278 2.549823 3.015036 46 H 4.249167 7.395451 6.230514 2.672551 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893231 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819055 10.110461 7.368336 5.462799 42 H 11.093415 12.250839 13.935292 11.606030 9.513837 43 H 9.719740 11.165989 13.144024 11.567575 9.251573 44 H 6.045231 7.113528 9.073832 8.325093 6.127995 45 H 4.822876 5.519141 7.348667 6.698202 4.618231 46 H 5.815420 6.883758 8.458289 6.373317 4.036051 47 H 5.374423 6.967098 8.861971 7.529177 5.141319 48 H 6.704219 8.114518 9.926684 8.087037 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820366050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000006 0.000008 -0.000010 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2427 2216. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000221 -0.000000978 -0.000000712 2 9 0.000000006 -0.000000194 -0.000000161 3 9 0.000000962 0.000001259 0.000000542 4 8 0.000000254 0.000000303 0.000000148 5 7 -0.000000570 0.000000234 0.000000614 6 7 -0.000000745 0.000000379 0.000000628 7 7 -0.000000701 0.000000758 0.000001076 8 7 0.000000045 -0.000000340 -0.000000312 9 7 -0.000000353 -0.000000058 0.000000081 10 6 -0.000000844 0.000000607 0.000001037 11 6 -0.000000728 0.000000346 0.000000785 12 6 -0.000000339 -0.000000030 0.000000166 13 6 0.000000059 0.000000088 0.000000021 14 6 0.000000298 -0.000000229 -0.000000449 15 6 0.000000770 -0.000000121 -0.000000550 16 6 0.000000229 -0.000000545 -0.000000394 17 6 -0.000000213 -0.000001002 -0.000000706 18 6 -0.000000128 -0.000000578 -0.000000517 19 6 -0.000000097 -0.000000291 0.000000172 20 6 -0.000000220 -0.000000491 -0.000000315 21 6 -0.000000439 -0.000000763 -0.000000430 22 6 -0.000000627 -0.000000597 -0.000000258 23 6 -0.000000303 -0.000000251 -0.000000113 24 6 0.000000086 -0.000000026 -0.000000135 25 6 -0.000000011 -0.000000081 -0.000000202 26 6 0.000000290 0.000000311 0.000000115 27 6 0.000000556 0.000000688 0.000000284 28 6 0.000000681 0.000000930 0.000000355 29 6 0.000000665 0.000000742 0.000000278 30 6 0.000000413 0.000000377 0.000000092 31 6 0.000000227 0.000000182 -0.000000018 32 1 -0.000000947 0.000000785 0.000001226 33 1 -0.000000584 0.000000443 0.000000666 34 1 0.000000148 0.000000163 0.000000062 35 1 0.000000157 -0.000000416 -0.000000475 36 1 -0.000000389 -0.000001226 -0.000000866 37 1 -0.000000622 -0.000001076 -0.000000527 38 1 -0.000000690 -0.000000872 -0.000000310 39 1 0.000000259 0.000000255 0.000000095 40 1 0.000000299 0.000000070 -0.000000105 41 1 0.000000601 0.000000815 0.000000363 42 1 0.000000789 0.000000929 0.000000345 43 1 0.000000356 0.000000244 0.000000011 44 1 -0.000000500 -0.000000216 0.000000090 45 1 -0.000000533 -0.000000249 0.000000082 46 1 0.000000880 0.000000065 -0.000000445 47 1 0.000000864 -0.000000373 -0.000000817 48 1 0.000000908 0.000000027 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000041 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 74 DE= -6.37D-12 DEPred=-4.64D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00206 0.00250 0.00307 0.00331 0.00774 Eigenvalues --- 0.00960 0.01120 0.01330 0.01468 0.01623 Eigenvalues --- 0.01795 0.01875 0.02002 0.02052 0.02068 Eigenvalues --- 0.02129 0.02139 0.02171 0.02174 0.02181 Eigenvalues --- 0.02190 0.02203 0.02206 0.02222 0.02229 Eigenvalues --- 0.02235 0.02255 0.02263 0.02293 0.02310 Eigenvalues --- 0.02361 0.02485 0.02535 0.03125 0.04153 Eigenvalues --- 0.04366 0.04613 0.04859 0.05103 0.05409 Eigenvalues --- 0.05519 0.05617 0.05977 0.06496 0.06587 Eigenvalues --- 0.07096 0.08256 0.08482 0.09540 0.12724 Eigenvalues --- 0.14835 0.15546 0.15776 0.15915 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16012 0.16026 0.16200 0.16837 0.17961 Eigenvalues --- 0.19012 0.19268 0.20682 0.21998 0.22055 Eigenvalues --- 0.22427 0.22966 0.23240 0.23507 0.23675 Eigenvalues --- 0.24076 0.24568 0.24800 0.24972 0.24996 Eigenvalues --- 0.25003 0.25200 0.25749 0.25814 0.26653 Eigenvalues --- 0.27173 0.28917 0.29363 0.29837 0.30189 Eigenvalues --- 0.32195 0.33473 0.34137 0.34446 0.34493 Eigenvalues --- 0.34579 0.34700 0.34777 0.34827 0.35359 Eigenvalues --- 0.35416 0.35442 0.35464 0.35482 0.35572 Eigenvalues --- 0.35669 0.35917 0.35962 0.36210 0.36555 Eigenvalues --- 0.38192 0.39813 0.41159 0.42123 0.42356 Eigenvalues --- 0.42984 0.43353 0.45402 0.45829 0.46210 Eigenvalues --- 0.46622 0.46803 0.46858 0.47243 0.47692 Eigenvalues --- 0.47808 0.48107 0.49369 0.51313 0.52218 Eigenvalues --- 0.52851 0.53435 0.54096 0.56095 0.59133 Eigenvalues --- 0.63676 0.66145 1.26838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.94377138D-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= 2.06109754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006180 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 -0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11734 -0.00000 0.00000 -0.00001 -0.00001 3.11732 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00707 D4 -3.10947 0.00000 0.00000 -0.00001 -0.00001 -3.10947 D5 1.23066 0.00000 0.00000 -0.00001 -0.00001 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00001 -0.00001 -0.87695 D7 -2.97332 0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00297 -0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 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-0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.050260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961570 7.975941 6.687827 2 9 0 -2.023067 10.801328 2.789523 3 9 0 2.366661 9.389032 -0.064367 4 8 0 1.086721 8.436982 4.451638 5 7 0 1.114490 11.198064 5.101787 6 7 0 2.091514 10.926211 5.992993 7 7 0 2.730237 12.591013 4.598067 8 7 0 -0.482875 7.381301 6.490177 9 7 0 3.758092 4.204159 11.986503 10 6 0 3.034066 11.786199 5.648958 11 6 0 1.514423 12.187864 4.279501 12 6 0 -0.113703 10.439111 5.102065 13 6 0 -0.055713 9.197585 4.168441 14 6 0 -1.347741 8.334946 4.370525 15 6 0 -1.352059 7.106952 3.450613 16 6 0 -1.466698 7.890386 5.802421 17 6 0 -2.180359 7.281606 8.048472 18 6 0 -0.859636 7.036324 7.770413 19 6 0 2.978141 4.688894 11.273383 20 6 0 0.127334 6.443669 8.683992 21 6 0 -0.105114 6.381543 10.065749 22 6 0 0.823474 5.805701 10.917165 23 6 0 2.016636 5.283184 10.397753 24 6 0 2.264266 5.348960 9.020081 25 6 0 1.326498 5.924174 8.176611 26 6 0 0.056265 9.652056 2.717140 27 6 0 1.174302 9.306635 1.956439 28 6 0 1.280394 9.737397 0.642394 29 6 0 0.304987 10.513588 0.034950 30 6 0 -0.814916 10.866142 0.781481 31 6 0 -0.918332 10.434437 2.093907 32 1 0 3.973770 11.838046 6.181993 33 1 0 0.894750 12.578353 3.484234 34 1 0 0.938631 8.021947 5.322105 35 1 0 -2.212221 8.961774 4.133349 36 1 0 -2.730414 7.073591 8.954842 37 1 0 -1.012289 6.804047 10.485750 38 1 0 0.637252 5.764760 11.985020 39 1 0 3.188373 4.946733 8.618781 40 1 0 1.513984 5.969628 7.109706 41 1 0 1.956492 8.704812 2.401807 42 1 0 0.423434 10.832037 -0.994595 43 1 0 -1.610086 11.470850 0.359347 44 1 0 -0.937193 11.094426 4.812071 45 1 0 -0.271805 10.114797 6.132282 46 1 0 -0.462559 6.499248 3.630758 47 1 0 -2.238559 6.494203 3.634462 48 1 0 -1.357640 7.412375 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905138 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647769 4.245414 4.789462 0.000000 5 N 5.432483 3.917682 5.615129 2.836731 0.000000 6 N 5.892414 5.216090 6.255416 3.095423 1.350085 7 N 7.619885 5.391447 5.667730 4.469738 2.191958 8 N 2.556675 5.269119 7.423805 2.780959 4.364273 9 N 9.351800 12.709402 13.192515 9.045839 10.163792 10 C 7.179482 5.892448 6.231687 4.054995 2.080882 11 C 6.601125 4.081220 5.237266 3.779111 1.347518 12 C 4.085608 3.020716 5.826396 2.423344 1.443769 13 C 4.035310 2.888579 4.880697 1.401383 2.498484 14 C 2.846615 3.006438 5.880148 2.437949 3.846397 15 C 3.718229 3.812572 5.602842 2.952741 5.054447 16 C 1.739513 4.226190 7.166574 2.939954 4.253722 17 C 1.715734 6.330065 9.535973 4.994589 5.905728 18 C 2.544209 6.351228 8.793634 4.094437 5.323422 19 C 8.192201 11.590936 12.288603 8.010108 9.161391 20 C 3.984201 7.639252 9.498606 4.775619 6.034148 21 C 4.702318 8.726769 10.852368 6.096190 7.023334 22 C 6.076495 9.955785 11.654000 6.985411 7.936050 23 C 6.767350 10.230068 11.244396 6.794665 7.990428 24 C 6.296808 9.323593 9.942829 5.638542 7.133514 25 C 4.981340 8.001683 9.000049 4.499680 6.108470 26 C 5.261469 2.376907 3.625450 2.355150 3.032577 27 C 6.423567 3.626473 2.347800 2.643858 3.670735 28 C 7.592381 4.081050 1.341955 4.029755 4.695451 29 C 7.833953 3.618052 2.350530 4.942726 5.176547 30 C 6.917102 2.344368 3.608288 4.794485 4.743186 31 C 5.596707 1.356071 4.067210 3.683607 3.709829 32 H 7.954286 6.967475 6.899093 4.785020 3.122804 33 H 6.805616 3.486273 4.993081 4.257191 2.137746 34 H 4.132661 4.786501 5.737793 0.975652 3.188603 35 H 2.838794 2.285959 6.226518 3.355552 4.123817 36 H 2.450923 7.239304 10.615440 6.058729 6.829393 37 H 4.426878 8.731084 11.375605 6.594150 7.267574 38 H 6.775034 10.816722 12.700941 8.005912 8.782223 39 H 7.122252 9.768093 9.788069 5.827852 7.466551 40 H 4.922790 7.383769 7.992915 3.651810 5.614970 41 H 6.564187 4.514709 2.591989 2.242775 3.770301 42 H 8.867646 4.506202 2.593014 5.986459 6.146332 43 H 7.354628 2.554323 4.508660 5.764023 5.476172 44 H 4.164314 2.314245 6.132166 3.359784 2.074627 45 H 3.481117 3.835659 6.773971 2.735913 2.038921 46 H 4.215608 4.653037 5.478073 2.613221 5.170095 47 H 3.470062 4.394506 6.577949 3.936960 5.960058 48 H 4.611212 3.475399 4.884445 3.350823 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409201 6.406658 0.000000 9 N 9.158910 11.224295 7.634765 0.000000 10 C 1.321493 1.358091 5.699092 9.908381 0.000000 11 C 2.204736 1.319930 5.655028 11.321285 2.084722 12 C 2.427756 3.601762 3.378364 10.062849 3.467303 13 C 3.305710 4.411513 2.978559 10.030031 4.294134 14 C 4.601687 5.898795 2.479991 10.056642 5.722392 15 C 5.736604 6.932295 3.173279 10.363459 6.779835 16 C 4.681177 6.415654 1.303872 8.895480 5.954644 17 C 5.979718 8.013055 2.306442 7.761699 7.296523 18 C 5.196126 7.335226 1.378391 6.864400 6.497907 19 C 8.220264 10.347211 6.488971 1.162684 9.055883 20 C 5.585038 7.826859 2.462587 5.394849 6.797289 21 C 6.485870 8.745986 3.731881 4.832666 7.653286 22 C 7.216302 9.466108 4.877221 3.510044 8.270857 23 C 7.158999 9.356813 5.091052 2.592507 8.116367 24 C 6.348135 8.498156 4.251777 3.513083 7.307195 25 C 5.511243 7.695661 2.870734 4.835947 6.608188 26 C 4.061640 4.396075 4.436531 11.371201 4.692273 27 C 4.445005 4.492913 5.196915 11.546143 4.820960 28 C 5.540768 5.088469 6.546516 12.862524 5.686707 29 C 6.233796 5.569521 7.218165 13.948923 6.370596 30 C 5.967478 5.487223 6.696534 13.814736 6.273237 31 C 4.950140 4.922773 5.370144 12.591615 5.485171 32 H 2.100013 2.149920 6.310249 9.592450 1.081600 33 H 3.233526 2.147043 6.159780 12.272507 3.144870 34 H 3.195931 4.960892 1.948204 8.181630 4.320564 35 H 5.083249 6.149408 3.323126 10.952240 6.148005 36 H 6.845890 8.901806 3.349730 7.715266 8.146581 37 H 6.841833 9.064231 4.071622 5.636330 8.036752 38 H 8.041134 10.273529 5.836196 3.489287 9.063560 39 H 6.622085 8.649338 4.892458 3.495361 7.458013 40 H 5.113541 7.185426 2.522714 5.651199 6.186836 41 H 4.224862 4.530430 4.941352 10.740951 4.604357 42 H 7.184549 6.300254 8.291609 14.951844 7.201571 43 H 6.762872 6.169271 7.455339 14.724567 7.046103 44 H 3.255140 3.966814 4.099968 10.999726 4.117017 45 H 2.502612 4.183027 2.764894 9.243789 3.735768 46 H 5.630403 6.945447 2.992442 9.638454 6.652170 47 H 6.629849 7.923923 3.467633 10.533790 7.737182 48 H 6.094499 6.953717 4.181377 11.328580 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447448 2.969359 2.523794 1.504032 2.481515 17 C 7.206103 4.787715 4.820761 3.915364 4.675136 18 C 6.660405 4.388104 4.276862 3.672044 4.348349 19 C 10.358157 8.983855 8.944985 8.925043 9.262470 20 C 7.370165 5.371392 5.292236 4.935460 5.478759 21 C 8.355653 6.411091 6.535348 6.147803 6.770606 22 C 9.234068 7.494143 7.604152 7.346410 7.885150 23 C 9.239039 7.691960 7.643396 7.547169 7.933284 24 C 8.354997 6.849469 6.613065 6.601596 6.869302 25 C 7.379471 5.649041 5.356412 5.239243 5.559558 26 C 3.316251 2.517184 1.524913 2.537656 2.999820 27 C 3.716689 3.582795 2.533334 3.623905 3.667923 28 C 4.391823 4.724889 3.809145 4.772098 4.662096 29 C 4.720397 5.084929 4.352898 5.125934 5.100757 30 C 4.405554 4.397897 3.851229 4.424035 4.641583 31 C 3.710744 3.113914 2.564684 3.126539 3.619521 32 H 3.128936 4.453168 5.221414 6.623564 7.629426 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332831 2.645469 1.924003 2.496191 3.096282 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126085 5.746111 5.880052 4.951643 5.674286 37 H 8.595772 6.557836 6.822936 6.312856 7.049847 38 H 10.069793 8.353955 8.565243 8.278078 8.865378 39 H 8.606128 7.310076 6.956965 7.078417 7.210550 40 H 6.832023 5.162971 4.640550 4.613818 4.785047 41 H 3.981559 3.819018 2.722644 3.864014 3.820950 42 H 5.553792 6.132876 5.436723 6.177138 6.065353 43 H 5.064017 5.079076 4.700319 5.098261 5.354074 44 H 2.736724 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171982 46 H 6.057201 4.220067 2.781304 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613042 5.701733 0.000000 20 C 3.596856 2.536035 1.469686 4.232172 0.000000 21 C 4.722973 3.030868 2.503319 3.718858 1.402549 22 C 5.979247 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208415 4.271927 1.429825 2.802350 24 C 5.543669 4.943059 3.763991 2.454114 2.424422 25 C 4.159893 3.762591 2.486173 3.720731 1.401893 26 C 3.865470 6.248570 5.763376 10.314050 6.775111 27 C 4.875676 7.243435 6.564565 10.553805 7.385978 28 C 6.130566 8.535673 7.917334 11.890653 8.766155 29 C 6.579041 8.991062 8.560672 12.937356 9.560425 30 C 5.872800 8.217206 7.969609 12.752477 9.104711 31 C 4.530560 6.854918 6.616142 11.508977 7.774887 32 H 6.732517 7.881510 6.995816 8.833114 7.081975 33 H 5.738245 7.638330 7.222415 11.280732 8.078412 34 H 2.456343 4.208240 3.193655 7.119449 3.801506 35 H 2.118839 4.260536 4.331868 9.807009 5.702869 36 H 3.493120 1.080434 2.214514 6.606816 2.938858 37 H 4.829098 2.744590 2.729525 4.584514 2.162162 38 H 6.867999 5.073082 4.649780 2.672766 3.408477 39 H 6.186005 5.882191 4.633842 2.675366 3.408082 40 H 3.779256 4.031221 2.684855 4.595676 2.150788 41 H 4.893434 7.143100 6.287794 9.791640 6.922747 42 H 7.643647 10.057950 9.637379 13.955931 10.631109 43 H 6.516696 8.774828 8.669031 13.644153 9.878809 44 H 3.395149 5.153382 5.022549 9.905010 6.144471 45 H 2.546484 3.916802 3.536385 8.150674 4.488621 46 H 2.767614 4.804074 4.193193 8.574702 5.087852 47 H 2.691681 4.484069 4.393338 9.424766 5.576536 48 H 3.436137 5.708143 5.405113 10.243419 6.527936 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045145 9.089746 9.051073 7.944745 6.731748 27 C 8.715157 9.626745 9.389008 8.169837 7.082001 28 C 10.098564 11.010809 10.749376 9.508523 8.444360 29 C 10.856284 11.868262 11.733480 10.547262 9.401747 30 C 10.335040 11.446592 11.474310 10.382445 9.148587 31 C 8.979840 10.114789 10.203103 9.163126 7.898166 32 H 7.841829 8.290682 8.035498 7.285972 6.779412 33 H 9.094862 10.055961 10.113103 9.207892 8.153704 34 H 5.126645 6.019112 5.867293 4.751546 3.563607 35 H 6.803738 8.074428 8.405832 7.547947 6.172318 36 H 2.933470 4.253043 5.274660 5.284452 4.287813 37 H 1.085300 2.133738 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873037 3.396339 2.144220 1.084207 41 H 8.269450 9.066415 8.697488 7.426843 6.440279 42 H 11.933879 12.934995 12.771596 11.564883 10.440961 43 H 11.062559 12.226350 12.337338 11.291432 10.024906 44 H 7.106669 8.266966 8.584608 7.808141 6.570839 45 H 5.425600 6.531696 6.839276 6.122437 4.929014 46 H 6.445985 7.431461 7.308724 6.148458 4.918965 47 H 6.776853 7.930186 8.081792 7.112799 5.802214 48 H 7.834092 8.936227 8.936451 7.821907 6.540022 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665719 6.508007 7.280130 7.282969 33 H 3.139220 3.621663 4.036807 4.063082 3.627602 34 H 3.197135 3.610217 4.995925 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302260 8.319311 9.606208 10.030539 9.211753 37 H 8.342917 9.153866 10.523905 11.167593 10.521996 38 H 10.066887 10.649212 12.035391 12.863356 12.395651 39 H 8.171875 8.212918 9.498084 10.629485 10.606082 40 H 5.914378 6.148753 7.488442 8.494788 8.333430 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323263 3.655691 4.738545 5.443702 5.226117 47 H 4.009955 4.730027 5.643918 5.965029 5.411109 48 H 2.667389 3.193271 3.931819 4.240536 3.853223 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951170 4.913301 0.000000 35 H 2.828818 7.122947 4.811887 3.496324 0.000000 36 H 7.851838 8.679563 8.565732 5.249577 5.203898 37 H 9.143937 8.290009 9.273652 5.652663 6.815322 38 H 11.048069 9.038378 10.897463 7.041318 8.943664 39 H 9.463293 7.351529 9.479762 5.038487 8.087401 40 H 7.142053 6.430360 7.563250 2.781827 5.629942 41 H 3.369128 5.308142 4.159719 3.167094 4.521331 42 H 3.390762 8.069718 4.830286 6.932729 6.061384 43 H 2.135737 8.075734 4.155200 6.558952 4.571774 44 H 2.797205 5.152399 2.705773 3.635791 2.575764 45 H 4.102272 4.582245 3.800278 2.549816 3.015030 46 H 4.249160 7.395443 6.230511 2.672565 3.062344 47 H 4.431902 8.581353 6.845223 3.908539 2.517636 48 H 3.069272 7.893228 5.738729 3.764930 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316956 0.000000 38 H 4.715527 2.459454 0.000000 39 H 6.298293 4.957897 4.302202 0.000000 40 H 4.757960 4.298370 4.957753 2.475318 0.000000 41 H 8.220112 8.819110 10.110502 7.368273 5.462724 42 H 11.093420 12.250890 13.935330 11.605977 9.513781 43 H 9.719750 11.166039 13.144057 11.567521 9.251519 44 H 6.045271 7.113622 9.073886 8.324990 6.127883 45 H 4.822919 5.519245 7.348724 6.698089 4.618098 46 H 5.815403 6.883750 8.458294 6.373380 4.036124 47 H 5.374389 6.967057 8.861952 7.529256 5.141409 48 H 6.704201 8.114513 9.926689 8.087082 5.700480 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496661 6.399370 6.061004 4.768274 4.400705 47 H 4.899458 6.879766 5.990690 4.923654 4.818291 48 H 3.557227 5.138034 4.550286 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303385 0.0722007 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823775024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000024 -0.000023 0.000030 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2125 322. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 -0.000000969 -0.000000883 2 9 0.000000035 -0.000000212 -0.000000225 3 9 0.000000959 0.000001284 0.000000521 4 8 0.000000228 0.000000355 0.000000095 5 7 -0.000000613 0.000000354 0.000000304 6 7 -0.000000527 0.000000338 0.000000854 7 7 -0.000000993 0.000000632 0.000001040 8 7 0.000000038 -0.000000323 -0.000000335 9 7 -0.000000348 -0.000000080 0.000000085 10 6 -0.000000837 0.000000600 0.000001056 11 6 -0.000000471 0.000000590 0.000000805 12 6 -0.000000556 -0.000000268 0.000000186 13 6 0.000000211 0.000000284 -0.000000042 14 6 0.000000188 -0.000000396 -0.000000205 15 6 0.000000825 -0.000000128 -0.000000511 16 6 -0.000000162 -0.000000396 -0.000000641 17 6 -0.000000324 -0.000000905 -0.000000693 18 6 -0.000000079 -0.000000703 -0.000000420 19 6 -0.000000278 -0.000000165 0.000000011 20 6 -0.000000057 -0.000000542 -0.000000290 21 6 -0.000000453 -0.000000721 -0.000000444 22 6 -0.000000300 -0.000000691 -0.000000296 23 6 -0.000000341 -0.000000234 -0.000000183 24 6 -0.000000066 -0.000000035 -0.000000039 25 6 0.000000135 -0.000000227 -0.000000049 26 6 0.000000308 0.000000313 0.000000110 27 6 0.000000554 0.000000713 0.000000258 28 6 0.000000701 0.000000858 0.000000497 29 6 0.000000640 0.000000792 0.000000229 30 6 0.000000426 0.000000373 0.000000064 31 6 0.000000219 0.000000157 0.000000120 32 1 -0.000000968 0.000000804 0.000001221 33 1 -0.000000569 0.000000363 0.000000715 34 1 0.000000147 0.000000160 0.000000092 35 1 0.000000174 -0.000000458 -0.000000470 36 1 -0.000000351 -0.000001265 -0.000000801 37 1 -0.000000656 -0.000000960 -0.000000504 38 1 -0.000000687 -0.000000814 -0.000000304 39 1 0.000000167 0.000000222 0.000000115 40 1 0.000000247 0.000000028 -0.000000128 41 1 0.000000592 0.000000844 0.000000361 42 1 0.000000785 0.000000928 0.000000345 43 1 0.000000339 0.000000245 -0.000000006 44 1 -0.000000461 -0.000000212 0.000000080 45 1 -0.000000509 -0.000000215 0.000000136 46 1 0.000000832 0.000000062 -0.000000480 47 1 0.000000867 -0.000000384 -0.000000840 48 1 0.000000912 0.000000004 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000069 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 75 DE= 1.64D-11 DEPred=-3.05D-11 R=-5.37D-01 Trust test=-5.37D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00241 0.00294 0.00308 0.00349 0.00765 Eigenvalues --- 0.00961 0.01111 0.01302 0.01451 0.01621 Eigenvalues --- 0.01795 0.01875 0.02003 0.02050 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02190 0.02203 0.02205 0.02221 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02307 Eigenvalues --- 0.02360 0.02482 0.02532 0.03126 0.04153 Eigenvalues --- 0.04332 0.04613 0.04867 0.05103 0.05396 Eigenvalues --- 0.05520 0.05617 0.05978 0.06494 0.06577 Eigenvalues --- 0.07100 0.08234 0.08450 0.09487 0.12708 Eigenvalues --- 0.14908 0.15374 0.15766 0.15910 0.15995 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16012 0.16026 0.16199 0.16876 0.17929 Eigenvalues --- 0.19021 0.19122 0.20677 0.21810 0.22047 Eigenvalues --- 0.22436 0.22964 0.23224 0.23462 0.23670 Eigenvalues --- 0.24061 0.24544 0.24775 0.24953 0.24995 Eigenvalues --- 0.25002 0.25153 0.25745 0.25801 0.26432 Eigenvalues --- 0.27165 0.28914 0.29352 0.29818 0.30162 Eigenvalues --- 0.32108 0.33472 0.34145 0.34440 0.34494 Eigenvalues --- 0.34579 0.34699 0.34764 0.34805 0.35358 Eigenvalues --- 0.35414 0.35436 0.35464 0.35477 0.35573 Eigenvalues --- 0.35667 0.35914 0.35962 0.36209 0.36540 Eigenvalues --- 0.38054 0.39704 0.41184 0.42181 0.42353 Eigenvalues --- 0.42966 0.43193 0.45402 0.45606 0.46131 Eigenvalues --- 0.46632 0.46803 0.46850 0.47192 0.47682 Eigenvalues --- 0.47804 0.48102 0.49302 0.51300 0.52144 Eigenvalues --- 0.52701 0.53432 0.54092 0.56017 0.59064 Eigenvalues --- 0.63600 0.66083 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.21498706D-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= 2.40795533D-03 Quartic linear search produced a step of -0.57268. Iteration 1 RMS(Cart)= 0.00003526 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 -0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 0.00000 -0.00000 0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 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-0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 0.00000 -0.00000 2.64997 R38 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.690447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975962 6.687833 2 9 0 -2.023074 10.801312 2.789514 3 9 0 2.366678 9.389050 -0.064357 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114473 11.198076 5.101788 6 7 0 2.091495 10.926233 5.993000 7 7 0 2.730209 12.591039 4.598074 8 7 0 -0.482872 7.381292 6.490172 9 7 0 3.758080 4.204121 11.986494 10 6 0 3.034041 11.786229 5.648968 11 6 0 1.514400 12.187879 4.279503 12 6 0 -0.113714 10.439112 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347735 8.334938 4.370522 15 6 0 -1.352039 7.106941 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180348 7.281629 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978132 4.688864 11.273375 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105084 6.381593 10.065754 22 6 0 0.823500 5.805742 10.917168 23 6 0 2.016631 5.283164 10.397748 24 6 0 2.264235 5.348888 9.020068 25 6 0 1.326472 5.924112 8.176600 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174312 9.306644 1.956444 28 6 0 1.280405 9.737406 0.642399 29 6 0 0.304994 10.513589 0.034950 30 6 0 -0.814914 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973743 11.838086 6.182006 33 1 0 0.894727 12.578360 3.484233 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212218 8.961759 4.133341 36 1 0 -2.730399 7.073624 8.954854 37 1 0 -1.012234 6.804147 10.485760 38 1 0 0.637300 5.764842 11.985029 39 1 0 3.188318 4.946613 8.618762 40 1 0 1.513937 5.969526 7.109690 41 1 0 1.956505 8.704828 2.401816 42 1 0 0.423443 10.832038 -0.994594 43 1 0 -1.610088 11.470835 0.359340 44 1 0 -0.937209 11.094420 4.812067 45 1 0 -0.271816 10.114799 6.132280 46 1 0 -0.462537 6.499243 3.630765 47 1 0 -2.238537 6.494187 3.634459 48 1 0 -1.357617 7.412362 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432456 3.917682 5.615127 2.836731 0.000000 6 N 5.892388 5.216091 6.255416 3.095426 1.350085 7 N 7.619858 5.391447 5.667729 4.469741 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364283 9 N 9.351798 12.709411 13.192517 9.045845 10.163820 10 C 7.179456 5.892448 6.231687 4.054998 2.080883 11 C 6.601098 4.081220 5.237264 3.779112 1.347518 12 C 4.085583 3.020717 5.826395 2.423343 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718244 3.812573 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330057 9.535972 4.994584 5.905707 18 C 2.544208 6.351225 8.793633 4.094435 5.323418 19 C 8.192200 11.590944 12.288604 8.010113 9.161416 20 C 3.984201 7.639254 9.498605 4.775619 6.034153 21 C 4.702319 8.726756 10.852352 6.096172 7.023302 22 C 6.076496 9.955776 11.653986 6.985398 7.936030 23 C 6.767348 10.230073 11.244397 6.794668 7.990448 24 C 6.296805 9.323613 9.942845 5.638565 7.133573 25 C 4.981337 8.001702 9.000067 4.499706 6.108528 26 C 5.261462 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917096 2.344368 3.608288 4.794485 4.743186 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954261 6.967475 6.899093 4.785025 3.122805 33 H 6.805590 3.486272 4.993078 4.257191 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188609 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239294 10.615439 6.058723 6.829367 37 H 4.426880 8.731055 11.375575 6.594117 7.267506 38 H 6.775036 10.816705 12.700918 8.005889 8.782182 39 H 7.122249 9.768124 9.788100 5.827891 7.466641 40 H 4.922785 7.383802 7.992950 3.651864 5.615067 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476171 44 H 4.164285 2.314246 6.132166 3.359784 2.074627 45 H 3.481088 3.835661 6.773970 2.735912 2.038921 46 H 4.215623 4.653040 5.478080 2.613222 5.170097 47 H 3.470088 4.394506 6.577953 3.936961 5.960059 48 H 4.611226 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158945 11.224334 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908423 0.000000 11 C 2.204736 1.319930 5.655036 11.321317 2.084722 12 C 2.427756 3.601762 3.378371 10.062867 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932297 3.173270 10.363443 6.779838 16 C 4.681176 6.415652 1.303872 8.895480 5.954642 17 C 5.979696 8.013033 2.306442 7.761697 7.296501 18 C 5.196123 7.335222 1.378391 6.864399 6.497904 19 C 8.220296 10.347245 6.488971 1.162684 9.055920 20 C 5.585046 7.826866 2.462587 5.394848 6.797297 21 C 6.485833 8.745949 3.731877 4.832666 7.653247 22 C 7.216278 9.466084 4.877218 3.510044 8.270832 23 C 7.159025 9.356840 5.091051 2.592507 8.116397 24 C 6.348209 8.498230 4.251780 3.513082 7.307276 25 C 5.511314 7.695729 2.870738 4.835946 6.608263 26 C 4.061641 4.396076 4.436533 11.371207 4.692274 27 C 4.445006 4.492914 5.196916 11.546147 4.820961 28 C 5.540767 5.088469 6.546516 12.862527 5.686707 29 C 6.233796 5.569520 7.218165 13.948928 6.370596 30 C 5.967478 5.487222 6.696535 13.814742 6.273236 31 C 4.950141 4.922773 5.370146 12.591622 5.485171 32 H 2.100013 2.149920 6.310261 9.592498 1.081600 33 H 3.233526 2.147043 6.159786 12.272535 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320572 35 H 5.083250 6.149409 3.323127 10.952242 6.148007 36 H 6.845863 8.901777 3.349730 7.715261 8.146551 37 H 6.841755 9.064151 4.071613 5.636331 8.036668 38 H 8.041085 10.273477 5.836192 3.489287 9.063506 39 H 6.622198 8.649454 4.892463 3.495360 7.458139 40 H 5.113660 7.185539 2.522723 5.651199 6.186959 41 H 4.224863 4.530431 4.941353 10.740954 4.604358 42 H 7.184549 6.300253 8.291610 14.951848 7.201570 43 H 6.762872 6.169270 7.455340 14.724574 7.046103 44 H 3.255140 3.966814 4.099974 10.999744 4.117017 45 H 2.502611 4.183026 2.764904 9.243808 3.735767 46 H 5.630406 6.945451 2.992430 9.638434 6.652174 47 H 6.629851 7.923925 3.467624 10.533770 7.737185 48 H 6.094501 6.953718 4.181369 11.328564 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206083 4.787696 4.820753 3.915364 4.675145 18 C 6.660401 4.388100 4.276859 3.672042 4.348348 19 C 10.358184 8.983872 8.944992 8.925041 9.262456 20 C 7.370171 5.371395 5.292236 4.935459 5.478752 21 C 8.355620 6.411065 6.535331 6.147797 6.770606 22 C 9.234047 7.494127 7.604140 7.346405 7.885147 23 C 9.239061 7.691973 7.643401 7.547167 7.933271 24 C 8.355059 6.849510 6.613087 6.601598 6.869281 25 C 7.379530 5.649083 5.356436 5.239246 5.559538 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772100 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100761 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332837 2.645473 1.924004 2.496190 3.096276 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126059 5.746089 5.880044 4.951643 5.674297 37 H 8.595701 6.557781 6.822903 6.312845 7.049854 38 H 10.069748 8.353923 8.565222 8.278071 8.865379 39 H 8.606225 7.310140 6.957001 7.078423 7.210522 40 H 6.832121 5.163043 4.640595 4.613825 4.785016 41 H 3.981559 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064016 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454114 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875677 7.243432 6.564563 10.553808 7.385978 28 C 6.130567 8.535670 7.917332 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854911 6.616140 11.508983 7.774887 32 H 6.732517 7.881488 6.995813 8.833157 7.081985 33 H 5.738241 7.638310 7.222411 11.280756 8.078417 34 H 2.456342 4.208235 3.193652 7.119453 3.801506 35 H 2.118838 4.260535 4.331867 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938857 37 H 4.829091 2.744598 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186009 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153361 5.022543 9.905027 6.144474 45 H 2.546481 3.916779 3.536380 8.150692 4.488625 46 H 2.767614 4.804082 4.193189 8.574682 5.087842 47 H 2.691683 4.484086 4.393338 9.424748 5.576530 48 H 3.436137 5.708151 5.405111 10.243404 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045129 9.089733 9.051077 7.944765 6.731768 27 C 8.715141 9.626732 9.389010 8.169856 7.082021 28 C 10.098548 11.010796 10.749378 9.508541 8.444378 29 C 10.856269 11.868249 11.733483 10.547279 9.401765 30 C 10.335026 11.446580 11.474313 10.382463 9.148605 31 C 8.979825 10.114779 10.203107 9.163146 7.898185 32 H 7.841788 8.290655 8.035532 7.286062 6.779494 33 H 9.094831 10.055941 10.113122 9.207947 8.153756 34 H 5.126628 6.019099 5.867296 4.751568 3.563633 35 H 6.803734 8.074425 8.405833 7.547952 6.172323 36 H 2.933477 4.253046 5.274656 5.284443 4.287804 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269432 9.066401 8.697490 7.426863 6.440300 42 H 11.933863 12.934983 12.771598 11.564900 10.440978 43 H 11.062545 12.226340 12.337342 11.291450 10.024924 44 H 7.106645 8.266951 8.584620 7.808179 6.570877 45 H 5.425572 6.531679 6.839291 6.122481 4.929059 46 H 6.445983 7.431454 7.308706 6.148430 4.918938 47 H 6.776862 7.930188 8.081777 7.112767 5.802183 48 H 7.834090 8.936222 8.936437 7.821888 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508008 7.280130 7.282969 33 H 3.139218 3.621661 4.036804 4.063079 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342886 9.153835 10.523875 11.167563 10.521966 38 H 10.066866 10.649190 12.035368 12.863335 12.395631 39 H 8.171909 8.212952 9.498116 10.629516 10.606114 40 H 5.914417 6.148792 7.488478 8.494822 8.333463 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655697 4.738552 5.443708 5.226122 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193273 3.931822 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951180 4.913305 0.000000 35 H 2.828817 7.122948 4.811886 3.496324 0.000000 36 H 7.851831 8.679533 8.565708 5.249571 5.203898 37 H 9.143907 8.289921 9.273587 5.652632 6.815312 38 H 11.048050 9.038319 10.897422 7.041297 8.943659 39 H 9.463325 7.351672 9.479848 5.038523 8.087410 40 H 7.142088 6.430493 7.563336 2.781884 5.629951 41 H 3.369128 5.308144 4.159717 3.167093 4.521332 42 H 3.390762 8.069718 4.830283 6.932728 6.061383 43 H 2.135737 8.075734 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575764 45 H 4.102273 4.582244 3.800278 2.549820 3.015033 46 H 4.249164 7.395449 6.230514 2.672558 3.062344 47 H 4.431903 8.581356 6.845222 3.908535 2.517635 48 H 3.069275 7.893230 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.715534 2.459456 0.000000 39 H 6.298282 4.957898 4.302202 0.000000 40 H 4.757947 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819078 10.110479 7.368308 5.462767 42 H 11.093417 12.250861 13.935308 11.606007 9.513812 43 H 9.719744 11.166011 13.144039 11.567552 9.251550 44 H 6.045247 7.113569 9.073856 8.325049 6.127947 45 H 4.822893 5.519186 7.348692 6.698154 4.618174 46 H 5.815414 6.883755 8.458292 6.373345 4.036084 47 H 5.374409 6.967081 8.861963 7.529212 5.141358 48 H 6.704212 8.114517 9.926687 8.087057 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399377 6.061009 4.768275 4.400705 47 H 4.899461 6.879769 5.990691 4.923653 4.818292 48 H 3.557228 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822087391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000009 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000014 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2872 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3110 755. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000001071 -0.000000803 2 9 0.000000039 -0.000000207 -0.000000185 3 9 0.000000947 0.000001264 0.000000538 4 8 0.000000263 0.000000353 0.000000075 5 7 -0.000000757 0.000000321 0.000000349 6 7 -0.000000537 0.000000217 0.000000960 7 7 -0.000001011 0.000000510 0.000001139 8 7 0.000000255 -0.000000182 -0.000000891 9 7 -0.000000363 -0.000000032 0.000000061 10 6 -0.000000781 0.000000836 0.000000838 11 6 -0.000000345 0.000000665 0.000000736 12 6 -0.000000505 -0.000000145 0.000000148 13 6 0.000000029 0.000000040 -0.000000003 14 6 0.000000227 -0.000000270 -0.000000170 15 6 0.000000729 -0.000000092 -0.000000536 16 6 -0.000000347 -0.000000307 -0.000000659 17 6 -0.000000640 -0.000000878 -0.000000807 18 6 -0.000000323 -0.000000716 0.000000080 19 6 -0.000000415 -0.000000109 -0.000000091 20 6 -0.000000037 -0.000000549 -0.000000368 21 6 -0.000000481 -0.000000781 -0.000000128 22 6 -0.000000270 -0.000000781 -0.000000318 23 6 -0.000000193 -0.000000305 -0.000000131 24 6 0.000000037 -0.000000034 0.000000216 25 6 0.000000318 -0.000000267 -0.000000146 26 6 0.000000306 0.000000353 0.000000077 27 6 0.000000531 0.000000699 0.000000277 28 6 0.000000713 0.000000907 0.000000375 29 6 0.000000649 0.000000759 0.000000272 30 6 0.000000407 0.000000381 0.000000107 31 6 0.000000225 0.000000176 0.000000024 32 1 -0.000000997 0.000000749 0.000001234 33 1 -0.000000572 0.000000367 0.000000732 34 1 0.000000173 0.000000130 0.000000121 35 1 0.000000248 -0.000000496 -0.000000463 36 1 -0.000000353 -0.000001272 -0.000000803 37 1 -0.000000697 -0.000001008 -0.000000530 38 1 -0.000000723 -0.000000834 -0.000000363 39 1 0.000000158 0.000000292 0.000000087 40 1 0.000000265 0.000000091 -0.000000238 41 1 0.000000605 0.000000815 0.000000370 42 1 0.000000790 0.000000927 0.000000344 43 1 0.000000359 0.000000242 0.000000010 44 1 -0.000000471 -0.000000211 0.000000106 45 1 -0.000000511 -0.000000238 0.000000156 46 1 0.000000892 0.000000038 -0.000000459 47 1 0.000000919 -0.000000353 -0.000000842 48 1 0.000000919 0.000000005 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000077 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 76 DE= 1.55D-11 DEPred=-4.69D-11 R=-3.30D-01 Trust test=-3.30D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00201 0.00251 0.00307 0.00331 0.00774 Eigenvalues --- 0.00960 0.01120 0.01336 0.01467 0.01623 Eigenvalues --- 0.01795 0.01875 0.02001 0.02053 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02190 0.02203 0.02206 0.02223 0.02229 Eigenvalues --- 0.02235 0.02255 0.02263 0.02293 0.02311 Eigenvalues --- 0.02362 0.02485 0.02537 0.03125 0.04153 Eigenvalues --- 0.04372 0.04611 0.04857 0.05103 0.05412 Eigenvalues --- 0.05516 0.05617 0.05979 0.06496 0.06587 Eigenvalues --- 0.07096 0.08260 0.08484 0.09551 0.12728 Eigenvalues --- 0.14815 0.15562 0.15789 0.15926 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16013 0.16028 0.16201 0.16811 0.17978 Eigenvalues --- 0.19010 0.19297 0.20688 0.22009 0.22060 Eigenvalues --- 0.22431 0.22964 0.23232 0.23496 0.23655 Eigenvalues --- 0.24077 0.24570 0.24782 0.24971 0.24995 Eigenvalues --- 0.25013 0.25233 0.25789 0.25831 0.26673 Eigenvalues --- 0.27182 0.28914 0.29348 0.29872 0.30181 Eigenvalues --- 0.32301 0.33472 0.34140 0.34442 0.34492 Eigenvalues --- 0.34582 0.34696 0.34776 0.34826 0.35362 Eigenvalues --- 0.35417 0.35442 0.35468 0.35481 0.35587 Eigenvalues --- 0.35671 0.35925 0.35964 0.36213 0.36574 Eigenvalues --- 0.38189 0.39884 0.41239 0.42238 0.42357 Eigenvalues --- 0.42987 0.43395 0.45403 0.45819 0.46119 Eigenvalues --- 0.46599 0.46803 0.46849 0.47278 0.47664 Eigenvalues --- 0.47834 0.48111 0.49333 0.51319 0.52247 Eigenvalues --- 0.52846 0.53431 0.54111 0.56108 0.59133 Eigenvalues --- 0.63668 0.66143 1.26848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.10012801D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74201 0.25799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001028 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 -0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 -0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 -0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 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-3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 -0.00000 -0.00000 -0.00000 -3.12636 D102 0.01108 -0.00000 -0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 -0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 -0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.333054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975953 6.687830 2 9 0 -2.023070 10.801319 2.789518 3 9 0 2.366672 9.389044 -0.064359 4 8 0 1.086725 8.436987 4.451641 5 7 0 1.114478 11.198072 5.101788 6 7 0 2.091503 10.926226 5.992997 7 7 0 2.730216 12.591031 4.598070 8 7 0 -0.482874 7.381294 6.490173 9 7 0 3.758085 4.204137 11.986497 10 6 0 3.034049 11.786220 5.648962 11 6 0 1.514406 12.187874 4.279502 12 6 0 -0.113710 10.439111 5.102066 13 6 0 -0.055712 9.197585 4.168442 14 6 0 -1.347737 8.334940 4.370522 15 6 0 -1.352045 7.106944 3.450612 16 6 0 -1.466696 7.890383 5.802419 17 6 0 -2.180353 7.281620 8.048476 18 6 0 -0.859633 7.036325 7.770413 19 6 0 2.978136 4.688877 11.273378 20 6 0 0.127336 6.443667 8.683991 21 6 0 -0.105093 6.381580 10.065753 22 6 0 0.823493 5.805733 10.917168 23 6 0 2.016633 5.283171 10.397749 24 6 0 2.264243 5.348909 9.020072 25 6 0 1.326478 5.924128 8.176603 26 6 0 0.056268 9.652057 2.717141 27 6 0 1.174309 9.306641 1.956443 28 6 0 1.280402 9.737404 0.642398 29 6 0 0.304993 10.513591 0.034952 30 6 0 -0.814913 10.866139 0.781480 31 6 0 -0.918332 10.434434 2.093906 32 1 0 3.973752 11.838075 6.181998 33 1 0 0.894732 12.578357 3.484234 34 1 0 0.938634 8.021948 5.322106 35 1 0 -2.212219 8.961763 4.133342 36 1 0 -2.730406 7.073610 8.954848 37 1 0 -1.012249 6.804121 10.485757 38 1 0 0.637288 5.764823 11.985026 39 1 0 3.188333 4.946647 8.618768 40 1 0 1.513949 5.969552 7.109694 41 1 0 1.956500 8.704821 2.401813 42 1 0 0.423441 10.832041 -0.994593 43 1 0 -1.610086 11.470843 0.359344 44 1 0 -0.937204 11.094420 4.812071 45 1 0 -0.271809 10.114796 6.132283 46 1 0 -0.462544 6.499243 3.630763 47 1 0 -2.238544 6.494192 3.634458 48 1 0 -1.357622 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647766 4.245414 4.789461 0.000000 5 N 5.432466 3.917680 5.615127 2.836732 0.000000 6 N 5.892400 5.216089 6.255415 3.095426 1.350085 7 N 7.619869 5.391443 5.667727 4.469741 2.191957 8 N 2.556675 5.269119 7.423804 2.780960 4.364280 9 N 9.351799 12.709405 13.192514 9.045841 10.163808 10 C 7.179467 5.892445 6.231685 4.054998 2.080883 11 C 6.601108 4.081216 5.237264 3.779113 1.347518 12 C 4.085592 3.020716 5.826395 2.423343 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846615 3.006439 5.880149 2.437949 3.846398 15 C 3.718239 3.812575 5.602844 2.952740 5.054448 16 C 1.739512 4.226188 7.166574 2.939954 4.253721 17 C 1.715735 6.330059 9.535973 4.994586 5.905716 18 C 2.544208 6.351226 8.793633 4.094436 5.323421 19 C 8.192200 11.590940 12.288602 8.010109 9.161406 20 C 3.984201 7.639253 9.498605 4.775619 6.034152 21 C 4.702320 8.726758 10.852356 6.096177 7.023311 22 C 6.076496 9.955777 11.653989 6.985401 7.936034 23 C 6.767349 10.230070 11.244396 6.794666 7.990440 24 C 6.296806 9.323606 9.942840 5.638558 7.133556 25 C 4.981338 8.001697 9.000062 4.499698 6.108512 26 C 5.261464 2.376907 3.625450 2.355150 3.032575 27 C 6.423565 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695448 29 C 7.833950 3.618052 2.350530 4.942725 5.176544 30 C 6.917098 2.344368 3.608288 4.794485 4.743183 31 C 5.596701 1.356071 4.067210 3.683607 3.709827 32 H 7.954273 6.967472 6.899090 4.785025 3.122804 33 H 6.805598 3.486268 4.993079 4.257191 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188608 35 H 2.838793 2.285958 6.226517 3.355552 4.123818 36 H 2.450924 7.239298 10.615439 6.058726 6.829378 37 H 4.426880 8.731062 11.375583 6.594126 7.267524 38 H 6.775036 10.816708 12.700923 8.005894 8.782191 39 H 7.122250 9.768114 9.788091 5.827879 7.466615 40 H 4.922786 7.383792 7.992941 3.651849 5.615041 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146329 43 H 7.354623 2.554323 4.508660 5.764023 5.476168 44 H 4.164293 2.314246 6.132168 3.359784 2.074627 45 H 3.481100 3.835662 6.773970 2.735912 2.038921 46 H 4.215617 4.653041 5.478078 2.613221 5.170097 47 H 3.470080 4.394507 6.577950 3.936960 5.960059 48 H 4.611222 3.475403 4.884445 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406666 0.000000 9 N 9.158931 11.224321 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908409 0.000000 11 C 2.204736 1.319930 5.655034 11.321304 2.084722 12 C 2.427757 3.601762 3.378367 10.062857 3.467303 13 C 3.305712 4.411514 2.978560 10.030033 4.294135 14 C 4.601690 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932296 3.173272 10.363448 6.779837 16 C 4.681179 6.415654 1.303872 8.895480 5.954645 17 C 5.979708 8.013042 2.306442 7.761698 7.296512 18 C 5.196127 7.335226 1.378392 6.864399 6.497909 19 C 8.220284 10.347234 6.488971 1.162684 9.055908 20 C 5.585046 7.826866 2.462587 5.394848 6.797298 21 C 6.485844 8.745960 3.731878 4.832666 7.653260 22 C 7.216284 9.466091 4.877219 3.510043 8.270839 23 C 7.159016 9.356832 5.091052 2.592506 8.116388 24 C 6.348188 8.498210 4.251780 3.513082 7.307254 25 C 5.511296 7.695712 2.870738 4.835946 6.608244 26 C 4.061640 4.396074 4.436532 11.371203 4.692272 27 C 4.445005 4.492912 5.196915 11.546144 4.820959 28 C 5.540766 5.088466 6.546516 12.862524 5.686705 29 C 6.233794 5.569516 7.218165 13.948924 6.370592 30 C 5.967476 5.487217 6.696534 13.814738 6.273233 31 C 4.950139 4.922769 5.370145 12.591618 5.485168 32 H 2.100013 2.149920 6.310261 9.592483 1.081600 33 H 3.233526 2.147043 6.159783 12.272523 3.144870 34 H 3.195939 4.960898 1.948206 8.181632 4.320572 35 H 5.083252 6.149408 3.323126 10.952241 6.148007 36 H 6.845876 8.901790 3.349730 7.715263 8.146566 37 H 6.841778 9.064174 4.071616 5.636331 8.036693 38 H 8.041097 10.273490 5.836193 3.489286 9.063521 39 H 6.622166 8.649422 4.892462 3.495360 7.458104 40 H 5.113629 7.185510 2.522722 5.651199 6.186928 41 H 4.224863 4.530431 4.941352 10.740951 4.604358 42 H 7.184546 6.300248 8.291609 14.951844 7.201566 43 H 6.762869 6.169265 7.455339 14.724570 7.046099 44 H 3.255140 3.966814 4.099969 10.999733 4.117017 45 H 2.502611 4.183026 2.764899 9.243796 3.735768 46 H 5.630406 6.945450 2.992433 9.638440 6.652174 47 H 6.629852 7.923924 3.467627 10.533778 7.737185 48 H 6.094500 6.953716 4.181371 11.328568 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206091 4.787703 4.820756 3.915364 4.675142 18 C 6.660404 4.388101 4.276860 3.672043 4.348348 19 C 10.358174 8.983863 8.944988 8.925041 9.262460 20 C 7.370170 5.371393 5.292236 4.935460 5.478755 21 C 8.355628 6.411070 6.535335 6.147798 6.770607 22 C 9.234051 7.494128 7.604142 7.346407 7.885148 23 C 9.239053 7.691966 7.643398 7.547168 7.933275 24 C 8.355041 6.849496 6.613080 6.601598 6.869287 25 C 7.379514 5.649070 5.356429 5.239245 5.559544 26 C 3.316249 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391820 4.724889 3.809145 4.772099 4.662098 29 C 4.720393 5.084929 4.352898 5.125935 5.100760 30 C 4.405550 4.397897 3.851229 4.424036 4.641586 31 C 3.710740 3.113914 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623568 7.629429 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332837 2.645471 1.924003 2.496191 3.096277 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126069 5.746097 5.880047 4.951643 5.674294 37 H 8.595720 6.557794 6.822911 6.312848 7.049853 38 H 10.069758 8.353928 8.565227 8.278073 8.865380 39 H 8.606198 7.310119 6.956990 7.078421 7.210530 40 H 6.832095 5.163022 4.640582 4.613823 4.785024 41 H 3.981560 3.819017 2.722644 3.864015 3.820951 42 H 5.553788 6.132876 5.436723 6.177139 6.065356 43 H 5.064012 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171983 46 H 6.057203 4.220068 2.781305 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229561 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030872 2.503319 3.718857 1.402549 22 C 5.979246 4.408030 3.774830 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802349 24 C 5.543671 4.943057 3.763991 2.454113 2.424421 25 C 4.159896 3.762588 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314052 6.775110 27 C 4.875676 7.243433 6.564564 10.553805 7.385978 28 C 6.130566 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560671 12.937357 9.560425 30 C 5.872799 8.217203 7.969608 12.752478 9.104711 31 C 4.530559 6.854914 6.616141 11.508979 7.774887 32 H 6.732520 7.881500 6.995818 8.833144 7.081986 33 H 5.738242 7.638317 7.222412 11.280746 8.078415 34 H 2.456343 4.208237 3.193654 7.119450 3.801506 35 H 2.118838 4.260536 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938858 37 H 4.829093 2.744597 2.729525 4.584515 2.162162 38 H 6.867997 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893434 7.143099 6.287794 9.791640 6.922746 42 H 7.643646 10.057948 9.637378 13.955931 10.631109 43 H 6.516695 8.774824 8.669029 13.644155 9.878809 44 H 3.395144 5.153366 5.022543 9.905016 6.144470 45 H 2.546483 3.916788 3.536381 8.150681 4.488621 46 H 2.767613 4.804079 4.193190 8.574688 5.087844 47 H 2.691683 4.484081 4.393339 9.424755 5.576533 48 H 3.436136 5.708148 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045133 9.089735 9.051074 7.944758 6.731762 27 C 8.715145 9.626734 9.389008 8.169850 7.082015 28 C 10.098552 11.010798 10.749376 9.508535 8.444373 29 C 10.856272 11.868251 11.733481 10.547274 9.401760 30 C 10.335029 11.446582 11.474311 10.382458 9.148599 31 C 8.979829 10.114780 10.203104 9.163139 7.898179 32 H 7.841802 8.290664 8.035523 7.286039 6.779475 33 H 9.094838 10.055944 10.113115 9.207931 8.153741 34 H 5.126632 6.019101 5.867294 4.751561 3.563625 35 H 6.803735 8.074426 8.405832 7.547950 6.172322 36 H 2.933477 4.253047 5.274658 5.284447 4.287807 37 H 1.085301 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156595 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269437 9.066404 8.697488 7.426857 6.440294 42 H 11.933867 12.934985 12.771596 11.564895 10.440973 43 H 11.062548 12.226341 12.337340 11.291444 10.024919 44 H 7.106648 8.266951 8.584612 7.808165 6.570864 45 H 5.425577 6.531680 6.839282 6.122465 4.929043 46 H 6.445984 7.431457 7.308711 6.148438 4.918945 47 H 6.776861 7.930190 8.081783 7.112778 5.802193 48 H 7.834091 8.936224 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665718 6.508005 7.280126 7.282965 33 H 3.139217 3.621661 4.036803 4.063077 3.627596 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342894 9.153843 10.523883 11.167570 10.521973 38 H 10.066871 10.649195 12.035373 12.863339 12.395635 39 H 8.171899 8.212942 9.498106 10.629507 10.606104 40 H 5.914406 6.148781 7.488468 8.494813 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038902 45 H 3.461930 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738550 5.443708 5.226122 47 H 4.009956 4.730028 5.643919 5.965031 5.411111 48 H 2.667389 3.193270 3.931820 4.240538 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528032 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951180 4.913304 0.000000 35 H 2.828817 7.122949 4.811885 3.496324 0.000000 36 H 7.851833 8.679549 8.565716 5.249573 5.203899 37 H 9.143914 8.289949 9.273603 5.652640 6.815315 38 H 11.048053 9.038336 10.897431 7.041302 8.943660 39 H 9.463315 7.351633 9.479823 5.038512 8.087407 40 H 7.142079 6.430460 7.563312 2.781868 5.629948 41 H 3.369128 5.308143 4.159719 3.167093 4.521331 42 H 3.390762 8.069713 4.830281 6.932729 6.061382 43 H 2.135737 8.075729 4.155193 6.558952 4.571773 44 H 2.797206 5.152399 2.705773 3.635792 2.575764 45 H 4.102273 4.582244 3.800278 2.549818 3.015035 46 H 4.249164 7.395448 6.230512 2.672559 3.062344 47 H 4.431903 8.581356 6.845221 3.908537 2.517635 48 H 3.069275 7.893228 5.738727 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819086 10.110484 7.368298 5.462755 42 H 11.093418 12.250868 13.935313 11.605998 9.513804 43 H 9.719746 11.166017 13.144042 11.567543 9.251541 44 H 6.045254 7.113579 9.073859 8.325029 6.127927 45 H 4.822903 5.519199 7.348696 6.698131 4.618151 46 H 5.815410 6.883754 8.458293 6.373355 4.036094 47 H 5.374404 6.967077 8.861963 7.529226 5.141373 48 H 6.704209 8.114516 9.926688 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460163 5.969719 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496665 6.399376 6.061009 4.768274 4.400705 47 H 4.899458 6.879767 5.990692 4.923653 4.818293 48 H 3.557225 5.138036 4.550291 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823051968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000001 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3643 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000399 -0.000000906 -0.000000721 2 9 -0.000000011 -0.000000197 -0.000000172 3 9 0.000000942 0.000001280 0.000000554 4 8 0.000000241 0.000000305 0.000000180 5 7 -0.000000496 0.000000140 0.000000635 6 7 -0.000000796 0.000000470 0.000000510 7 7 -0.000000646 0.000000806 0.000001070 8 7 0.000000108 -0.000000504 0.000000040 9 7 -0.000000286 -0.000000114 0.000000140 10 6 -0.000000854 0.000000525 0.000001144 11 6 -0.000000819 0.000000314 0.000000827 12 6 -0.000000306 -0.000000005 0.000000194 13 6 0.000000186 0.000000143 0.000000036 14 6 0.000000314 -0.000000274 -0.000000503 15 6 0.000000791 -0.000000143 -0.000000562 16 6 0.000000227 -0.000000606 -0.000000221 17 6 -0.000000029 -0.000001017 -0.000000705 18 6 -0.000000034 -0.000000521 -0.000000826 19 6 -0.000000318 -0.000000143 -0.000000030 20 6 -0.000000252 -0.000000470 -0.000000288 21 6 -0.000000421 -0.000000720 -0.000000508 22 6 -0.000000518 -0.000000605 -0.000000311 23 6 -0.000000260 -0.000000292 -0.000000017 24 6 0.000000028 -0.000000044 -0.000000082 25 6 -0.000000064 -0.000000091 -0.000000227 26 6 0.000000268 0.000000301 0.000000124 27 6 0.000000573 0.000000688 0.000000281 28 6 0.000000729 0.000000899 0.000000373 29 6 0.000000632 0.000000766 0.000000272 30 6 0.000000419 0.000000375 0.000000064 31 6 0.000000227 0.000000171 0.000000004 32 1 -0.000000929 0.000000805 0.000001227 33 1 -0.000000606 0.000000450 0.000000622 34 1 0.000000120 0.000000185 0.000000029 35 1 0.000000101 -0.000000395 -0.000000496 36 1 -0.000000374 -0.000001222 -0.000000885 37 1 -0.000000581 -0.000001049 -0.000000547 38 1 -0.000000688 -0.000000838 -0.000000334 39 1 0.000000225 0.000000226 0.000000079 40 1 0.000000265 0.000000036 -0.000000034 41 1 0.000000592 0.000000834 0.000000367 42 1 0.000000790 0.000000930 0.000000344 43 1 0.000000345 0.000000244 0.000000005 44 1 -0.000000525 -0.000000210 0.000000081 45 1 -0.000000536 -0.000000252 0.000000051 46 1 0.000000868 0.000000077 -0.000000444 47 1 0.000000847 -0.000000380 -0.000000814 48 1 0.000000909 0.000000026 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000056 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 77 DE= -1.23D-11 DEPred=-7.33D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00273 0.00306 0.00340 0.00768 Eigenvalues --- 0.00961 0.01114 0.01301 0.01447 0.01621 Eigenvalues --- 0.01795 0.01876 0.02004 0.02051 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02189 0.02204 0.02205 0.02221 0.02229 Eigenvalues --- 0.02234 0.02255 0.02263 0.02293 0.02307 Eigenvalues --- 0.02361 0.02482 0.02532 0.03126 0.04153 Eigenvalues --- 0.04339 0.04615 0.04862 0.05103 0.05406 Eigenvalues --- 0.05521 0.05617 0.05979 0.06495 0.06584 Eigenvalues --- 0.07109 0.08234 0.08449 0.09506 0.12720 Eigenvalues --- 0.14947 0.15388 0.15770 0.15911 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16012 0.16024 0.16196 0.16893 0.17937 Eigenvalues --- 0.19016 0.19112 0.20663 0.21821 0.22047 Eigenvalues --- 0.22437 0.22964 0.23228 0.23451 0.23676 Eigenvalues --- 0.24058 0.24550 0.24803 0.24942 0.24995 Eigenvalues --- 0.25001 0.25123 0.25739 0.25821 0.26476 Eigenvalues --- 0.27184 0.28923 0.29348 0.29903 0.30135 Eigenvalues --- 0.32225 0.33471 0.34139 0.34433 0.34493 Eigenvalues --- 0.34578 0.34701 0.34773 0.34815 0.35364 Eigenvalues --- 0.35417 0.35439 0.35468 0.35476 0.35585 Eigenvalues --- 0.35673 0.35931 0.35957 0.36207 0.36503 Eigenvalues --- 0.38044 0.39789 0.41196 0.42114 0.42358 Eigenvalues --- 0.42980 0.43307 0.45403 0.45688 0.46103 Eigenvalues --- 0.46621 0.46800 0.46857 0.47240 0.47680 Eigenvalues --- 0.47830 0.48096 0.49274 0.51320 0.52307 Eigenvalues --- 0.52679 0.53433 0.54102 0.56008 0.59047 Eigenvalues --- 0.63534 0.66097 1.26911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.42198700D-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= 2.41657051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003091 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 -0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 -0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 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2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11733 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 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0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.157638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961552 7.975973 6.687836 2 9 0 -2.023077 10.801303 2.789509 3 9 0 2.366686 9.389059 -0.064352 4 8 0 1.086730 8.436998 4.451646 5 7 0 1.114463 11.198082 5.101790 6 7 0 2.091484 10.926245 5.993005 7 7 0 2.730194 12.591053 4.598079 8 7 0 -0.482870 7.381286 6.490170 9 7 0 3.758073 4.204101 11.986489 10 6 0 3.034027 11.786246 5.648975 11 6 0 1.514389 12.187886 4.279504 12 6 0 -0.113720 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347731 8.334934 4.370520 15 6 0 -1.352027 7.106935 3.450614 16 6 0 -1.466690 7.890382 5.802418 17 6 0 -2.180342 7.281641 8.048482 18 6 0 -0.859626 7.036330 7.770413 19 6 0 2.978127 4.688848 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105066 6.381624 10.065756 22 6 0 0.823516 5.805768 10.917170 23 6 0 2.016629 5.283153 10.397744 24 6 0 2.264217 5.348845 9.020061 25 6 0 1.326456 5.924074 8.176594 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174316 9.306649 1.956447 28 6 0 1.280410 9.737411 0.642401 29 6 0 0.304997 10.513590 0.034950 30 6 0 -0.814915 10.866130 0.781475 31 6 0 -0.918334 10.434426 2.093901 32 1 0 3.973726 11.838108 6.182017 33 1 0 0.894717 12.578363 3.484232 34 1 0 0.938638 8.021955 5.322108 35 1 0 -2.212216 8.961750 4.133335 36 1 0 -2.730391 7.073640 8.954859 37 1 0 -1.012201 6.804207 10.485765 38 1 0 0.637328 5.764893 11.985034 39 1 0 3.188286 4.946542 8.618751 40 1 0 1.513909 5.969464 7.109679 41 1 0 1.956511 8.704837 2.401820 42 1 0 0.423446 10.832039 -0.994594 43 1 0 -1.610090 11.470827 0.359335 44 1 0 -0.937217 11.094418 4.812064 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462523 6.499240 3.630770 47 1 0 -2.238523 6.494178 3.634457 48 1 0 -1.357601 7.412354 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432442 3.917683 5.615127 2.836731 0.000000 6 N 5.892374 5.216092 6.255418 3.095427 1.350085 7 N 7.619844 5.391449 5.667731 4.469741 2.191958 8 N 2.556676 5.269122 7.423805 2.780962 4.364287 9 N 9.351797 12.709415 13.192518 9.045847 10.163835 10 C 7.179441 5.892449 6.231690 4.055000 2.080883 11 C 6.601085 4.081221 5.237264 3.779112 1.347518 12 C 4.085570 3.020717 5.826395 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718253 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330052 9.535971 4.994581 5.905697 18 C 2.544208 6.351224 8.793632 4.094434 5.323416 19 C 8.192198 11.590948 12.288605 8.010115 9.161429 20 C 3.984200 7.639254 9.498604 4.775618 6.034156 21 C 4.702320 8.726747 10.852342 6.096161 7.023282 22 C 6.076496 9.955769 11.653977 6.985389 7.936016 23 C 6.767347 10.230076 11.244398 6.794670 7.990459 24 C 6.296804 9.323624 9.942856 5.638579 7.133607 25 C 4.981336 8.001714 9.000077 4.499721 6.108561 26 C 5.261458 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670734 28 C 7.592377 4.081050 1.341955 4.029755 4.695449 29 C 7.833947 3.618052 2.350530 4.942726 5.176546 30 C 6.917092 2.344368 3.608288 4.794485 4.743186 31 C 5.596693 1.356071 4.067210 3.683607 3.709829 32 H 7.954245 6.967476 6.899098 4.785027 3.122805 33 H 6.805577 3.486274 4.993075 4.257189 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188611 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239289 10.615438 6.058720 6.829354 37 H 4.426880 8.731037 11.375557 6.594096 7.267463 38 H 6.775036 10.816693 12.700904 8.005875 8.782155 39 H 7.122247 9.768142 9.788119 5.827915 7.466694 40 H 4.922782 7.383821 7.992971 3.651896 5.615125 41 H 6.564185 4.514709 2.591990 2.242776 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354616 2.554323 4.508660 5.764024 5.476172 44 H 4.164271 2.314246 6.132166 3.359783 2.074628 45 H 3.481073 3.835661 6.773970 2.735912 2.038921 46 H 4.215630 4.653042 5.478084 2.613222 5.170097 47 H 3.470103 4.394506 6.577954 3.936961 5.960059 48 H 4.611235 3.475404 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409218 6.406673 0.000000 9 N 9.158963 11.224353 7.634765 0.000000 10 C 1.321493 1.358091 5.699109 9.908443 0.000000 11 C 2.204736 1.319930 5.655041 11.321332 2.084722 12 C 2.427756 3.601762 3.378376 10.062877 3.467303 13 C 3.305713 4.411515 2.978563 10.030041 4.294137 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932298 3.173264 10.363433 6.779839 16 C 4.681174 6.415651 1.303872 8.895479 5.954641 17 C 5.979684 8.013021 2.306443 7.761695 7.296488 18 C 5.196120 7.335220 1.378391 6.864398 6.497902 19 C 8.220312 10.347262 6.488970 1.162684 9.055938 20 C 5.585049 7.826869 2.462587 5.394847 6.797301 21 C 6.485809 8.745925 3.731874 4.832666 7.653222 22 C 7.216262 9.466067 4.877216 3.510043 8.270813 23 C 7.159038 9.356853 5.091051 2.592506 8.116411 24 C 6.348251 8.498272 4.251782 3.513082 7.307322 25 C 5.511356 7.695768 2.870741 4.835946 6.608306 26 C 4.061643 4.396077 4.436534 11.371210 4.692276 27 C 4.445008 4.492915 5.196916 11.546149 4.820964 28 C 5.540770 5.088471 6.546516 12.862529 5.686711 29 C 6.233798 5.569523 7.218166 13.948930 6.370599 30 C 5.967480 5.487224 6.696535 13.814745 6.273239 31 C 4.950142 4.922774 5.370146 12.591626 5.485173 32 H 2.100013 2.149920 6.310267 9.592522 1.081600 33 H 3.233526 2.147043 6.159790 12.272549 3.144871 34 H 3.195945 4.960902 1.948207 8.181637 4.320577 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845847 8.901762 3.349730 7.715258 8.146535 37 H 6.841706 9.064102 4.071608 5.636332 8.036616 38 H 8.041053 10.273443 5.836189 3.489287 9.063470 39 H 6.622264 8.649520 4.892466 3.495359 7.458212 40 H 5.113730 7.185605 2.522729 5.651199 6.187032 41 H 4.224865 4.530432 4.941353 10.740956 4.604361 42 H 7.184551 6.300255 8.291609 14.951850 7.201573 43 H 6.762873 6.169273 7.455340 14.724578 7.046106 44 H 3.255140 3.966814 4.099978 10.999754 4.117017 45 H 2.502610 4.183026 2.764909 9.243819 3.735767 46 H 5.630407 6.945453 2.992422 9.638420 6.652176 47 H 6.629852 7.923926 3.467618 10.533758 7.737186 48 H 6.094501 6.953719 4.181364 11.328553 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969353 2.523793 1.504031 2.481516 17 C 7.206072 4.787687 4.820750 3.915364 4.675149 18 C 6.660399 4.388098 4.276858 3.672041 4.348345 19 C 10.358198 8.983881 8.944995 8.925040 9.262446 20 C 7.370174 5.371398 5.292237 4.935458 5.478747 21 C 8.355599 6.411050 6.535321 6.147793 6.770606 22 C 9.234032 7.494117 7.604132 7.346402 7.885144 23 C 9.239072 7.691981 7.643403 7.547166 7.933262 24 C 8.355094 6.849535 6.613100 6.601600 6.869268 25 C 7.379564 5.649109 5.356450 5.239248 5.559525 26 C 3.316251 2.517183 1.524913 2.537656 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391821 4.724888 3.809145 4.772100 4.662101 29 C 4.720396 5.084929 4.352898 5.125935 5.100763 30 C 4.405554 4.397897 3.851229 4.424036 4.641588 31 C 3.710745 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332840 2.645475 1.924004 2.496189 3.096272 35 H 4.931218 2.743123 2.169647 1.093842 2.155545 36 H 8.126045 5.746079 5.880039 4.951644 5.674303 37 H 8.595657 6.557748 6.822882 6.312838 7.049856 38 H 10.069720 8.353903 8.565209 8.278066 8.865378 39 H 8.606281 7.310178 6.957023 7.078426 7.210505 40 H 6.832179 5.163087 4.640622 4.613829 4.784996 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553791 6.132875 5.436723 6.177139 6.065358 43 H 5.064017 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314058 6.775111 27 C 4.875677 7.243431 6.564562 10.553810 7.385978 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579040 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217198 7.969606 12.752484 9.104711 31 C 4.530558 6.854908 6.616139 11.508985 7.774887 32 H 6.732516 7.881474 6.995810 8.833177 7.081988 33 H 5.738240 7.638301 7.222409 11.280768 8.078419 34 H 2.456342 4.208232 3.193651 7.119455 3.801505 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584515 2.162161 38 H 6.867993 5.073088 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031209 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791643 6.922746 42 H 7.643646 10.057945 9.637376 13.955936 10.631108 43 H 6.516694 8.774819 8.669027 13.644162 9.878810 44 H 3.395142 5.153352 5.022542 9.905036 6.144476 45 H 2.546479 3.916768 3.536378 8.150702 4.488628 46 H 2.767613 4.804085 4.193185 8.574669 5.087834 47 H 2.691685 4.484094 4.393338 9.424737 5.576526 48 H 3.436137 5.708155 5.405109 10.243394 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045119 9.089726 9.051079 7.944777 6.731781 27 C 8.715131 9.626723 9.389011 8.169868 7.082033 28 C 10.098538 11.010788 10.749379 9.508552 8.444389 29 C 10.856259 11.868241 11.733484 10.547290 9.401776 30 C 10.335016 11.446573 11.474315 10.382474 9.148615 31 C 8.979816 10.114771 10.203109 9.163157 7.898196 32 H 7.841760 8.290635 8.035548 7.286113 6.779541 33 H 9.094812 10.055928 10.113132 9.207978 8.153785 34 H 5.126617 6.019091 5.867298 4.751581 3.563649 35 H 6.803731 8.074423 8.405833 7.547955 6.172327 36 H 2.933481 4.253049 5.274653 5.284438 4.287798 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269422 9.066392 8.697491 7.426875 6.440312 42 H 11.933854 12.934975 12.771599 11.564910 10.440988 43 H 11.062536 12.226333 12.337344 11.291460 10.024934 44 H 7.106630 8.266942 8.584628 7.808202 6.570900 45 H 5.425556 6.531669 6.839299 6.122508 4.929087 46 H 6.445980 7.431449 7.308694 6.148412 4.918920 47 H 6.776867 7.930189 8.081767 7.112748 5.802164 48 H 7.834088 8.936218 8.936428 7.821875 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665724 6.508012 7.280134 7.282972 33 H 3.139217 3.621659 4.036801 4.063078 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302250 8.319306 9.606204 10.030533 9.211744 37 H 8.342866 9.153816 10.523856 11.167544 10.521948 38 H 10.066853 10.649176 12.035354 12.863322 12.395618 39 H 8.171929 8.212973 9.498135 10.629535 10.606132 40 H 5.914441 6.148816 7.488500 8.494842 8.333482 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323270 3.655701 4.738556 5.443712 5.226125 47 H 4.009957 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951185 4.913306 0.000000 35 H 2.828816 7.122950 4.811887 3.496324 0.000000 36 H 7.851827 8.679516 8.565696 5.249567 5.203898 37 H 9.143888 8.289865 9.273547 5.652613 6.815306 38 H 11.048037 9.038279 10.897397 7.041285 8.943655 39 H 9.463344 7.351754 9.479897 5.038545 8.087415 40 H 7.142109 6.430571 7.563386 2.781917 5.629956 41 H 3.369128 5.308148 4.159714 3.167093 4.521331 42 H 3.390762 8.069722 4.830282 6.932728 6.061382 43 H 2.135737 8.075737 4.155198 6.558952 4.571772 44 H 2.797205 5.152399 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015034 46 H 4.249167 7.395450 6.230514 2.672553 3.062344 47 H 4.431903 8.581357 6.845222 3.908532 2.517634 48 H 3.069277 7.893231 5.738730 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.715539 2.459457 0.000000 39 H 6.298274 4.957898 4.302202 0.000000 40 H 4.757938 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819059 10.110465 7.368330 5.462792 42 H 11.093415 12.250843 13.935295 11.606025 9.513831 43 H 9.719740 11.165992 13.144026 11.567570 9.251568 44 H 6.045236 7.113537 9.073837 8.325084 6.127986 45 H 4.822880 5.519150 7.348672 6.698193 4.618220 46 H 5.815418 6.883757 8.458289 6.373322 4.036057 47 H 5.374420 6.967094 8.861970 7.529185 5.141327 48 H 6.704218 8.114517 9.926685 8.087041 5.700437 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496670 6.399381 6.061012 4.768275 4.400703 47 H 4.899461 6.879769 5.990691 4.923653 4.818292 48 H 3.557226 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821114127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000009 0.000012 -0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 -0.000000975 -0.000000747 2 9 0.000000006 -0.000000195 -0.000000180 3 9 0.000000975 0.000001259 0.000000535 4 8 0.000000239 0.000000308 0.000000150 5 7 -0.000000507 0.000000296 0.000000614 6 7 -0.000000745 0.000000315 0.000000694 7 7 -0.000000740 0.000000739 0.000001071 8 7 -0.000000076 -0.000000284 -0.000000395 9 7 -0.000000296 -0.000000087 0.000000129 10 6 -0.000000885 0.000000631 0.000000994 11 6 -0.000000729 0.000000372 0.000000737 12 6 -0.000000334 -0.000000022 0.000000181 13 6 -0.000000002 0.000000030 -0.000000020 14 6 0.000000268 -0.000000209 -0.000000428 15 6 0.000000753 -0.000000114 -0.000000547 16 6 0.000000291 -0.000000522 -0.000000508 17 6 -0.000000256 -0.000001010 -0.000000653 18 6 -0.000000077 -0.000000608 -0.000000439 19 6 -0.000000298 -0.000000171 -0.000000002 20 6 -0.000000176 -0.000000518 -0.000000338 21 6 -0.000000457 -0.000000759 -0.000000426 22 6 -0.000000518 -0.000000650 -0.000000251 23 6 -0.000000192 -0.000000313 -0.000000093 24 6 0.000000056 -0.000000029 -0.000000043 25 6 0.000000015 -0.000000095 -0.000000161 26 6 0.000000321 0.000000314 0.000000104 27 6 0.000000534 0.000000695 0.000000298 28 6 0.000000673 0.000000929 0.000000376 29 6 0.000000679 0.000000742 0.000000273 30 6 0.000000396 0.000000378 0.000000111 31 6 0.000000242 0.000000175 -0.000000009 32 1 -0.000000964 0.000000780 0.000001225 33 1 -0.000000563 0.000000434 0.000000694 34 1 0.000000162 0.000000159 0.000000044 35 1 0.000000188 -0.000000434 -0.000000460 36 1 -0.000000397 -0.000001230 -0.000000840 37 1 -0.000000634 -0.000001053 -0.000000512 38 1 -0.000000697 -0.000000850 -0.000000313 39 1 0.000000208 0.000000262 0.000000098 40 1 0.000000290 0.000000059 -0.000000102 41 1 0.000000597 0.000000817 0.000000358 42 1 0.000000789 0.000000930 0.000000340 43 1 0.000000356 0.000000243 0.000000008 44 1 -0.000000492 -0.000000219 0.000000103 45 1 -0.000000531 -0.000000236 0.000000106 46 1 0.000000885 0.000000059 -0.000000448 47 1 0.000000887 -0.000000362 -0.000000824 48 1 0.000000910 0.000000020 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000026 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 78 DE= 1.27D-11 DEPred=-1.16D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00234 0.00249 0.00307 0.00331 0.00772 Eigenvalues --- 0.00961 0.01119 0.01328 0.01461 0.01623 Eigenvalues --- 0.01795 0.01875 0.02001 0.02052 0.02069 Eigenvalues --- 0.02129 0.02140 0.02170 0.02174 0.02181 Eigenvalues --- 0.02190 0.02203 0.02205 0.02222 0.02229 Eigenvalues --- 0.02235 0.02255 0.02263 0.02293 0.02310 Eigenvalues --- 0.02362 0.02485 0.02536 0.03126 0.04154 Eigenvalues --- 0.04363 0.04612 0.04857 0.05104 0.05407 Eigenvalues --- 0.05517 0.05617 0.05980 0.06494 0.06584 Eigenvalues --- 0.07093 0.08253 0.08474 0.09535 0.12722 Eigenvalues --- 0.14750 0.15526 0.15773 0.15916 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16012 0.16024 0.16196 0.16832 0.17973 Eigenvalues --- 0.19014 0.19285 0.20694 0.21972 0.22051 Eigenvalues --- 0.22435 0.22968 0.23236 0.23519 0.23676 Eigenvalues --- 0.24076 0.24565 0.24811 0.24971 0.24995 Eigenvalues --- 0.25010 0.25180 0.25774 0.25819 0.26587 Eigenvalues --- 0.27174 0.28922 0.29358 0.29872 0.30199 Eigenvalues --- 0.32203 0.33472 0.34132 0.34440 0.34490 Eigenvalues --- 0.34578 0.34700 0.34777 0.34830 0.35363 Eigenvalues --- 0.35417 0.35442 0.35464 0.35481 0.35589 Eigenvalues --- 0.35672 0.35931 0.35961 0.36205 0.36538 Eigenvalues --- 0.38186 0.39798 0.41180 0.42103 0.42358 Eigenvalues --- 0.42982 0.43367 0.45403 0.45818 0.46165 Eigenvalues --- 0.46617 0.46800 0.46885 0.47252 0.47668 Eigenvalues --- 0.47811 0.48105 0.49334 0.51319 0.52264 Eigenvalues --- 0.52810 0.53429 0.54077 0.56083 0.59117 Eigenvalues --- 0.63571 0.66161 1.26906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.39257633D-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= 2.34224158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003051 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.702125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975955 6.687831 2 9 0 -2.023072 10.801317 2.789516 3 9 0 2.366674 9.389045 -0.064358 4 8 0 1.086724 8.436988 4.451641 5 7 0 1.114478 11.198072 5.101788 6 7 0 2.091501 10.926225 5.992997 7 7 0 2.730216 12.591031 4.598071 8 7 0 -0.482874 7.381294 6.490173 9 7 0 3.758085 4.204135 11.986497 10 6 0 3.034048 11.786219 5.648964 11 6 0 1.514406 12.187874 4.279502 12 6 0 -0.113711 10.439111 5.102065 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347737 8.334940 4.370523 15 6 0 -1.352045 7.106944 3.450613 16 6 0 -1.466695 7.890383 5.802419 17 6 0 -2.180352 7.281621 8.048477 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978136 4.688875 11.273377 20 6 0 0.127337 6.443667 8.683990 21 6 0 -0.105092 6.381580 10.065752 22 6 0 0.823494 5.805732 10.917167 23 6 0 2.016633 5.283171 10.397749 24 6 0 2.264244 5.348908 9.020071 25 6 0 1.326479 5.924128 8.176603 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280403 9.737404 0.642399 29 6 0 0.304994 10.513590 0.034951 30 6 0 -0.814914 10.866137 0.781479 31 6 0 -0.918332 10.434433 2.093904 32 1 0 3.973751 11.838074 6.182001 33 1 0 0.894733 12.578357 3.484234 34 1 0 0.938634 8.021949 5.322106 35 1 0 -2.212219 8.961763 4.133343 36 1 0 -2.730404 7.073613 8.954850 37 1 0 -1.012248 6.804121 10.485757 38 1 0 0.637288 5.764822 11.985026 39 1 0 3.188333 4.946646 8.618767 40 1 0 1.513949 5.969552 7.109694 41 1 0 1.956501 8.704823 2.401814 42 1 0 0.423442 10.832040 -0.994593 43 1 0 -1.610086 11.470841 0.359342 44 1 0 -0.937204 11.094421 4.812070 45 1 0 -0.271812 10.114797 6.132282 46 1 0 -0.462544 6.499244 3.630763 47 1 0 -2.238544 6.494192 3.634458 48 1 0 -1.357623 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789461 0.000000 5 N 5.432464 3.917682 5.615126 2.836731 0.000000 6 N 5.892397 5.216091 6.255414 3.095425 1.350085 7 N 7.619867 5.391446 5.667726 4.469741 2.191957 8 N 2.556675 5.269120 7.423804 2.780960 4.364280 9 N 9.351799 12.709407 13.192514 9.045842 10.163809 10 C 7.179464 5.892448 6.231684 4.054998 2.080882 11 C 6.601106 4.081219 5.237263 3.779112 1.347518 12 C 4.085591 3.020717 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718240 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253720 17 C 1.715735 6.330060 9.535972 4.994585 5.905714 18 C 2.544208 6.351227 8.793633 4.094435 5.323419 19 C 8.192200 11.590941 12.288602 8.010110 9.161407 20 C 3.984201 7.639253 9.498605 4.775618 6.034151 21 C 4.702319 8.726759 10.852355 6.096177 7.023310 22 C 6.076496 9.955778 11.653988 6.985401 7.936034 23 C 6.767349 10.230071 11.244395 6.794666 7.990441 24 C 6.296806 9.323607 9.942840 5.638558 7.133556 25 C 4.981338 8.001697 9.000061 4.499698 6.108511 26 C 5.261464 2.376907 3.625450 2.355150 3.032576 27 C 6.423565 3.626473 2.347800 2.643857 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695448 29 C 7.833951 3.618052 2.350530 4.942725 5.176544 30 C 6.917098 2.344368 3.608288 4.794485 4.743185 31 C 5.596701 1.356071 4.067210 3.683607 3.709828 32 H 7.954269 6.967474 6.899090 4.785024 3.122804 33 H 6.805597 3.486271 4.993077 4.257191 2.137746 34 H 4.132656 4.786501 5.737791 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239298 10.615439 6.058725 6.829375 37 H 4.426879 8.731063 11.375583 6.594125 7.267523 38 H 6.775035 10.816709 12.700923 8.005895 8.782191 39 H 7.122250 9.768115 9.788090 5.827880 7.466615 40 H 4.922786 7.383793 7.992940 3.651849 5.615041 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146330 43 H 7.354623 2.554323 4.508660 5.764023 5.476170 44 H 4.164293 2.314247 6.132166 3.359784 2.074627 45 H 3.481098 3.835662 6.773970 2.735912 2.038921 46 H 4.215618 4.653039 5.478078 2.613221 5.170096 47 H 3.470081 4.394506 6.577952 3.936960 5.960058 48 H 4.611223 3.475401 4.884447 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406665 0.000000 9 N 9.158932 11.224320 7.634765 0.000000 10 C 1.321493 1.358091 5.699100 9.908408 0.000000 11 C 2.204736 1.319930 5.655034 11.321305 2.084722 12 C 2.427756 3.601762 3.378369 10.062859 3.467303 13 C 3.305711 4.411514 2.978560 10.030034 4.294135 14 C 4.601689 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932296 3.173272 10.363448 6.779837 16 C 4.681177 6.415653 1.303872 8.895480 5.954643 17 C 5.979704 8.013040 2.306442 7.761698 7.296508 18 C 5.196124 7.335224 1.378391 6.864399 6.497906 19 C 8.220284 10.347233 6.488971 1.162684 9.055907 20 C 5.585044 7.826864 2.462587 5.394848 6.797295 21 C 6.485842 8.745958 3.731878 4.832666 7.653257 22 C 7.216283 9.466089 4.877219 3.510043 8.270837 23 C 7.159016 9.356831 5.091051 2.592506 8.116387 24 C 6.348188 8.498209 4.251779 3.513082 7.307253 25 C 5.511295 7.695710 2.870737 4.835946 6.608242 26 C 4.061640 4.396075 4.436532 11.371204 4.692272 27 C 4.445004 4.492912 5.196915 11.546144 4.820959 28 C 5.540766 5.088466 6.546516 12.862524 5.686705 29 C 6.233794 5.569518 7.218165 13.948925 6.370594 30 C 5.967477 5.487220 6.696535 13.814739 6.273234 31 C 4.950140 4.922771 5.370145 12.591619 5.485170 32 H 2.100013 2.149920 6.310258 9.592481 1.081600 33 H 3.233526 2.147043 6.159784 12.272524 3.144870 34 H 3.195938 4.960898 1.948205 8.181632 4.320571 35 H 5.083250 6.149409 3.323126 10.952241 6.148007 36 H 6.845872 8.901786 3.349730 7.715263 8.146561 37 H 6.841775 9.064172 4.071616 5.636331 8.036690 38 H 8.041096 10.273489 5.836193 3.489286 9.063519 39 H 6.622166 8.649421 4.892462 3.495360 7.458103 40 H 5.113628 7.185509 2.522721 5.651199 6.186926 41 H 4.224861 4.530430 4.941352 10.740951 4.604356 42 H 7.184547 6.300250 8.291609 14.951845 7.201567 43 H 6.762871 6.169268 7.455340 14.724571 7.046101 44 H 3.255140 3.966814 4.099971 10.999735 4.117017 45 H 2.502611 4.183026 2.764900 9.243799 3.735767 46 H 5.630405 6.945450 2.992433 9.638440 6.652173 47 H 6.629850 7.923924 3.467627 10.533777 7.737184 48 H 6.094500 6.953717 4.181371 11.328568 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206089 4.787702 4.820756 3.915364 4.675143 18 C 6.660402 4.388101 4.276860 3.672043 4.348348 19 C 10.358174 8.983865 8.944988 8.925041 9.262460 20 C 7.370169 5.371393 5.292236 4.935460 5.478755 21 C 8.355628 6.411071 6.535335 6.147798 6.770607 22 C 9.234051 7.494129 7.604142 7.346407 7.885148 23 C 9.239053 7.691967 7.643398 7.547168 7.933275 24 C 8.355041 6.849497 6.613080 6.601598 6.869287 25 C 7.379514 5.649071 5.356429 5.239245 5.559544 26 C 3.316249 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582794 2.533334 3.623906 3.667925 28 C 4.391820 4.724888 3.809145 4.772099 4.662099 29 C 4.720393 5.084929 4.352898 5.125935 5.100761 30 C 4.405552 4.397897 3.851229 4.424036 4.641586 31 C 3.710743 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880652 5.914854 34 H 4.332836 2.645472 1.924003 2.496190 3.096277 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126067 5.746096 5.880046 4.951643 5.674294 37 H 8.595719 6.557794 6.822911 6.312848 7.049852 38 H 10.069758 8.353929 8.565227 8.278073 8.865379 39 H 8.606197 7.310121 6.956991 7.078422 7.210530 40 H 6.832094 5.163023 4.640582 4.613823 4.785024 41 H 3.981558 3.819017 2.722644 3.864015 3.820952 42 H 5.553789 6.132876 5.436723 6.177139 6.065356 43 H 5.064014 5.079077 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553805 7.385977 28 C 6.130567 8.535671 7.917333 11.890654 8.766154 29 C 6.579041 8.991060 8.560671 12.937357 9.560424 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530560 6.854914 6.616141 11.508980 7.774887 32 H 6.732518 7.881495 6.995815 8.833142 7.081982 33 H 5.738242 7.638316 7.222412 11.280747 8.078415 34 H 2.456342 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260536 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829093 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791639 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516696 8.774825 8.669029 13.644156 9.878810 44 H 3.395145 5.153366 5.022544 9.905019 6.144471 45 H 2.546482 3.916786 3.536381 8.150684 4.488622 46 H 2.767613 4.804079 4.193190 8.574688 5.087844 47 H 2.691683 4.484082 4.393339 9.424754 5.576533 48 H 3.436137 5.708149 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089736 9.051075 7.944759 6.731762 27 C 8.715144 9.626734 9.389008 8.169850 7.082015 28 C 10.098552 11.010798 10.749376 9.508535 8.444373 29 C 10.856272 11.868252 11.733481 10.547274 9.401760 30 C 10.335029 11.446583 11.474312 10.382458 9.148600 31 C 8.979829 10.114781 10.203105 9.163140 7.898180 32 H 7.841799 8.290661 8.035521 7.286037 6.779472 33 H 9.094838 10.055945 10.113115 9.207931 8.153741 34 H 5.126632 6.019102 5.867294 4.751561 3.563626 35 H 6.803735 8.074426 8.405833 7.547950 6.172322 36 H 2.933475 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269436 9.066403 8.697488 7.426857 6.440293 42 H 11.933867 12.934985 12.771596 11.564895 10.440973 43 H 11.062548 12.226342 12.337340 11.291445 10.024919 44 H 7.106649 8.266952 8.584614 7.808167 6.570865 45 H 5.425578 6.531681 6.839284 6.122467 4.929045 46 H 6.445984 7.431456 7.308711 6.148438 4.918945 47 H 6.776861 7.930189 8.081782 7.112777 5.802192 48 H 7.834091 8.936224 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665718 6.508005 7.280127 7.282967 33 H 3.139218 3.621661 4.036803 4.063078 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342893 9.153842 10.523882 11.167570 10.521974 38 H 10.066871 10.649195 12.035373 12.863340 12.395635 39 H 8.171899 8.212942 9.498106 10.629507 10.606104 40 H 5.914407 6.148781 7.488468 8.494812 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667389 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133151 4.160086 0.000000 34 H 4.437306 4.951178 4.913304 0.000000 35 H 2.828817 7.122948 4.811886 3.496324 0.000000 36 H 7.851833 8.679543 8.565715 5.249572 5.203898 37 H 9.143914 8.289945 9.273603 5.652640 6.815315 38 H 11.048054 9.038333 10.897431 7.041302 8.943660 39 H 9.463315 7.351632 9.479823 5.038513 8.087408 40 H 7.142079 6.430458 7.563312 2.781868 5.629949 41 H 3.369128 5.308142 4.159717 3.167093 4.521331 42 H 3.390762 8.069715 4.830282 6.932728 6.061384 43 H 2.135737 8.075732 4.155196 6.558952 4.571774 44 H 2.797206 5.152399 2.705773 3.635793 2.575765 45 H 4.102273 4.582243 3.800278 2.549819 3.015033 46 H 4.249163 7.395447 6.230512 2.672559 3.062344 47 H 4.431903 8.581355 6.845221 3.908536 2.517635 48 H 3.069274 7.893228 5.738728 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819086 10.110484 7.368298 5.462755 42 H 11.093419 12.250868 13.935313 11.605998 9.513804 43 H 9.719747 11.166018 13.144043 11.567543 9.251541 44 H 6.045254 7.113581 9.073861 8.325031 6.127929 45 H 4.822901 5.519200 7.348698 6.698134 4.618152 46 H 5.815410 6.883754 8.458293 6.373355 4.036094 47 H 5.374404 6.967076 8.861962 7.529225 5.141372 48 H 6.704209 8.114516 9.926688 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496666 6.399376 6.061008 4.768274 4.400705 47 H 4.899459 6.879768 5.990691 4.923653 4.818292 48 H 3.557227 5.138037 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823532507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000012 0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3632 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000112 -0.000000960 -0.000000779 2 9 0.000000017 -0.000000209 -0.000000168 3 9 0.000000947 0.000001278 0.000000542 4 8 0.000000246 0.000000339 0.000000127 5 7 -0.000000697 0.000000251 0.000000394 6 7 -0.000000579 0.000000369 0.000000803 7 7 -0.000000914 0.000000647 0.000001079 8 7 0.000000162 -0.000000442 -0.000000117 9 7 -0.000000308 -0.000000103 0.000000120 10 6 -0.000000747 0.000000648 0.000001046 11 6 -0.000000559 0.000000550 0.000000752 12 6 -0.000000491 -0.000000167 0.000000132 13 6 0.000000216 0.000000184 0.000000014 14 6 0.000000304 -0.000000298 -0.000000369 15 6 0.000000772 -0.000000150 -0.000000564 16 6 -0.000000144 -0.000000411 -0.000000552 17 6 -0.000000086 -0.000000968 -0.000000754 18 6 -0.000000195 -0.000000658 -0.000000390 19 6 -0.000000064 -0.000000301 0.000000210 20 6 -0.000000190 -0.000000467 -0.000000390 21 6 -0.000000436 -0.000000721 -0.000000488 22 6 -0.000000611 -0.000000556 -0.000000231 23 6 -0.000000385 -0.000000207 -0.000000191 24 6 -0.000000001 -0.000000019 -0.000000275 25 6 0.000000016 -0.000000152 -0.000000092 26 6 0.000000279 0.000000315 0.000000097 27 6 0.000000553 0.000000708 0.000000277 28 6 0.000000713 0.000000895 0.000000403 29 6 0.000000648 0.000000765 0.000000250 30 6 0.000000423 0.000000380 0.000000060 31 6 0.000000226 0.000000154 0.000000058 32 1 -0.000000960 0.000000791 0.000001231 33 1 -0.000000560 0.000000380 0.000000720 34 1 0.000000136 0.000000166 0.000000088 35 1 0.000000143 -0.000000427 -0.000000470 36 1 -0.000000349 -0.000001229 -0.000000884 37 1 -0.000000614 -0.000001007 -0.000000509 38 1 -0.000000669 -0.000000834 -0.000000287 39 1 0.000000242 0.000000197 0.000000104 40 1 0.000000279 0.000000022 -0.000000119 41 1 0.000000593 0.000000836 0.000000363 42 1 0.000000787 0.000000929 0.000000347 43 1 0.000000340 0.000000245 0.000000001 44 1 -0.000000487 -0.000000216 0.000000081 45 1 -0.000000527 -0.000000248 0.000000116 46 1 0.000000876 0.000000062 -0.000000452 47 1 0.000000857 -0.000000381 -0.000000821 48 1 0.000000912 0.000000019 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000057 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 DE= 3.64D-12 DEPred=-8.70D-12 R=-4.18D-01 Trust test=-4.18D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00297 0.00308 0.00358 0.00767 Eigenvalues --- 0.00963 0.01114 0.01313 0.01452 0.01622 Eigenvalues --- 0.01795 0.01876 0.02004 0.02051 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02190 0.02203 0.02205 0.02222 0.02229 Eigenvalues --- 0.02235 0.02255 0.02263 0.02293 0.02308 Eigenvalues --- 0.02361 0.02483 0.02534 0.03126 0.04154 Eigenvalues --- 0.04345 0.04612 0.04866 0.05104 0.05395 Eigenvalues --- 0.05519 0.05617 0.05981 0.06493 0.06581 Eigenvalues --- 0.07100 0.08238 0.08452 0.09507 0.12714 Eigenvalues --- 0.14832 0.15429 0.15766 0.15909 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16012 0.16024 0.16192 0.16867 0.17951 Eigenvalues --- 0.19020 0.19181 0.20698 0.21862 0.22047 Eigenvalues --- 0.22445 0.22967 0.23226 0.23481 0.23661 Eigenvalues --- 0.24059 0.24547 0.24775 0.24960 0.24995 Eigenvalues --- 0.25009 0.25169 0.25767 0.25816 0.26492 Eigenvalues --- 0.27157 0.28920 0.29353 0.29842 0.30167 Eigenvalues --- 0.32154 0.33468 0.34131 0.34432 0.34491 Eigenvalues --- 0.34577 0.34698 0.34768 0.34816 0.35360 Eigenvalues --- 0.35416 0.35439 0.35463 0.35477 0.35585 Eigenvalues --- 0.35671 0.35926 0.35963 0.36207 0.36532 Eigenvalues --- 0.38093 0.39738 0.41150 0.42156 0.42355 Eigenvalues --- 0.42977 0.43266 0.45402 0.45697 0.46156 Eigenvalues --- 0.46620 0.46803 0.46868 0.47212 0.47680 Eigenvalues --- 0.47842 0.48101 0.49317 0.51286 0.52211 Eigenvalues --- 0.52709 0.53431 0.54096 0.56043 0.59067 Eigenvalues --- 0.63569 0.66104 1.26885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-6.90639043D-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= 2.42419153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004906 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 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D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.158813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961546 7.975985 6.687839 2 9 0 -2.023080 10.801296 2.789505 3 9 0 2.366694 9.389068 -0.064348 4 8 0 1.086734 8.437003 4.451649 5 7 0 1.114454 11.198090 5.101790 6 7 0 2.091475 10.926259 5.993007 7 7 0 2.730178 12.591069 4.598081 8 7 0 -0.482868 7.381281 6.490168 9 7 0 3.758065 4.204078 11.986485 10 6 0 3.034014 11.786265 5.648978 11 6 0 1.514376 12.187895 4.279504 12 6 0 -0.113726 10.439115 5.102062 13 6 0 -0.055709 9.197589 4.168441 14 6 0 -1.347727 8.334930 4.370519 15 6 0 -1.352016 7.106929 3.450615 16 6 0 -1.466687 7.890381 5.802417 17 6 0 -2.180336 7.281653 8.048486 18 6 0 -0.859622 7.036333 7.770413 19 6 0 2.978121 4.688830 11.273368 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105051 6.381649 10.065759 22 6 0 0.823529 5.805788 10.917173 23 6 0 2.016626 5.283140 10.397742 24 6 0 2.264201 5.348806 9.020054 25 6 0 1.326443 5.924041 8.176589 26 6 0 0.056272 9.652058 2.717140 27 6 0 1.174321 9.306654 1.956449 28 6 0 1.280416 9.737415 0.642404 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814914 10.866126 0.781473 31 6 0 -0.918334 10.434422 2.093899 32 1 0 3.973712 11.838133 6.182021 33 1 0 0.894703 12.578367 3.484230 34 1 0 0.938641 8.021957 5.322109 35 1 0 -2.212214 8.961742 4.133331 36 1 0 -2.730384 7.073657 8.954865 37 1 0 -1.012172 6.804258 10.485770 38 1 0 0.637352 5.764934 11.985039 39 1 0 3.188257 4.946478 8.618742 40 1 0 1.513884 5.969411 7.109672 41 1 0 1.956518 8.704845 2.401824 42 1 0 0.423450 10.832039 -0.994594 43 1 0 -1.610091 11.470820 0.359332 44 1 0 -0.937225 11.094415 4.812062 45 1 0 -0.271827 10.114801 6.132279 46 1 0 -0.462510 6.499238 3.630774 47 1 0 -2.238511 6.494170 3.634456 48 1 0 -1.357588 7.412346 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905110 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647758 4.245414 4.789462 0.000000 5 N 5.432429 3.917681 5.615126 2.836732 0.000000 6 N 5.892362 5.216091 6.255418 3.095430 1.350085 7 N 7.619830 5.391447 5.667731 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780964 4.364294 9 N 9.351797 12.709420 13.192521 9.045851 10.163853 10 C 7.179429 5.892448 6.231690 4.055002 2.080883 11 C 6.601071 4.081219 5.237264 3.779113 1.347518 12 C 4.085557 3.020717 5.826394 2.423343 1.443769 13 C 4.035290 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718261 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226185 7.166575 2.939954 4.253717 17 C 1.715735 6.330047 9.535971 4.994579 5.905687 18 C 2.544208 6.351223 8.793632 4.094433 5.323416 19 C 8.192198 11.590953 12.288608 8.010119 9.161446 20 C 3.984200 7.639255 9.498605 4.775619 6.034162 21 C 4.702320 8.726740 10.852335 6.096152 7.023268 22 C 6.076496 9.955765 11.653971 6.985383 7.936009 23 C 6.767347 10.230080 11.244399 6.794673 7.990472 24 C 6.296802 9.323635 9.942866 5.638592 7.133641 25 C 4.981334 8.001724 9.000087 4.499735 6.108594 26 C 5.261454 2.376907 3.625450 2.355150 3.032576 27 C 6.423560 3.626473 2.347800 2.643858 3.670733 28 C 7.592375 4.081050 1.341955 4.029756 4.695448 29 C 7.833945 3.618052 2.350530 4.942726 5.176545 30 C 6.917088 2.344368 3.608288 4.794486 4.743185 31 C 5.596688 1.356071 4.067210 3.683607 3.709828 32 H 7.954234 6.967475 6.899098 4.785030 3.122805 33 H 6.805563 3.486271 4.993074 4.257190 2.137746 34 H 4.132649 4.786502 5.737791 0.975652 3.188616 35 H 2.838790 2.285956 6.226516 3.355553 4.123819 36 H 2.450926 7.239284 10.615438 6.058718 6.829342 37 H 4.426882 8.731022 11.375543 6.594080 7.267430 38 H 6.775037 10.816685 12.700893 8.005864 8.782136 39 H 7.122245 9.768159 9.788137 5.827936 7.466744 40 H 4.922779 7.383838 7.992990 3.651925 5.615177 41 H 6.564184 4.514709 2.591990 2.242776 3.770299 42 H 8.867639 4.506202 2.593014 5.986460 6.146330 43 H 7.354611 2.554323 4.508660 5.764024 5.476170 44 H 4.164254 2.314247 6.132167 3.359783 2.074628 45 H 3.481058 3.835662 6.773970 2.735911 2.038921 46 H 4.215638 4.653043 5.478087 2.613222 5.170098 47 H 3.470116 4.394506 6.577955 3.936961 5.960059 48 H 4.611242 3.475406 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409226 6.406680 0.000000 9 N 9.158986 11.224379 7.634765 0.000000 10 C 1.321493 1.358091 5.699117 9.908471 0.000000 11 C 2.204736 1.319930 5.655047 11.321353 2.084722 12 C 2.427757 3.601762 3.378380 10.062889 3.467303 13 C 3.305714 4.411515 2.978565 10.030046 4.294138 14 C 4.601692 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932299 3.173259 10.363424 6.779840 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979675 8.013011 2.306443 7.761695 7.296479 18 C 5.196121 7.335220 1.378391 6.864398 6.497903 19 C 8.220333 10.347285 6.488971 1.162684 9.055963 20 C 5.585057 7.826876 2.462587 5.394847 6.797309 21 C 6.485794 8.745910 3.731871 4.832667 7.653206 22 C 7.216254 9.466059 4.877214 3.510044 8.270805 23 C 7.159056 9.356872 5.091051 2.592507 8.116432 24 C 6.348293 8.498315 4.251784 3.513082 7.307369 25 C 5.511396 7.695807 2.870743 4.835946 6.608349 26 C 4.061643 4.396077 4.436535 11.371215 4.692276 27 C 4.445008 4.492916 5.196917 11.546153 4.820964 28 C 5.540769 5.088470 6.546517 12.862533 5.686710 29 C 6.233797 5.569521 7.218166 13.948934 6.370598 30 C 5.967479 5.487222 6.696536 13.814750 6.273237 31 C 4.950141 4.922773 5.370147 12.591630 5.485172 32 H 2.100013 2.149920 6.310276 9.592554 1.081600 33 H 3.233526 2.147043 6.159794 12.272567 3.144870 34 H 3.195951 4.960908 1.948208 8.181641 4.320583 35 H 5.083253 6.149410 3.323128 10.952243 6.148009 36 H 6.845836 8.901749 3.349730 7.715256 8.146523 37 H 6.841669 9.064064 4.071604 5.636333 8.036577 38 H 8.041032 10.273421 5.836187 3.489287 9.063447 39 H 6.622326 8.649585 4.892469 3.495359 7.458282 40 H 5.113795 7.185668 2.522733 5.651200 6.187100 41 H 4.224866 4.530434 4.941354 10.740959 4.604362 42 H 7.184550 6.300253 8.291610 14.951854 7.201572 43 H 6.762872 6.169270 7.455341 14.724583 7.046103 44 H 3.255139 3.966814 4.099980 10.999765 4.117016 45 H 2.502610 4.183025 2.764915 9.243830 3.735766 46 H 5.630409 6.945455 2.992415 9.638409 6.652178 47 H 6.629853 7.923927 3.467613 10.533747 7.737188 48 H 6.094502 6.953720 4.181359 11.328544 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969351 2.523792 1.504031 2.481516 17 C 7.206062 4.787678 4.820746 3.915364 4.675154 18 C 6.660399 4.388096 4.276857 3.672041 4.348344 19 C 10.358217 8.983891 8.944999 8.925040 9.262438 20 C 7.370179 5.371400 5.292237 4.935457 5.478743 21 C 8.355584 6.411037 6.535313 6.147790 6.770605 22 C 9.234024 7.494109 7.604127 7.346400 7.885141 23 C 9.239087 7.691989 7.643406 7.547165 7.933255 24 C 8.355129 6.849557 6.613112 6.601601 6.869256 25 C 7.379597 5.649132 5.356463 5.239249 5.559514 26 C 3.316250 2.517183 1.524913 2.537657 2.999824 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662103 29 C 4.720394 5.084929 4.352898 5.125936 5.100765 30 C 4.405552 4.397897 3.851229 4.424036 4.641589 31 C 3.710743 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221419 6.623570 7.629433 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332844 2.645477 1.924004 2.496188 3.096269 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126033 5.746068 5.880035 4.951644 5.674308 37 H 8.595623 6.557721 6.822866 6.312833 7.049860 38 H 10.069700 8.353888 8.565199 8.278063 8.865378 39 H 8.606334 7.310211 6.957042 7.078429 7.210490 40 H 6.832232 5.163126 4.640646 4.613833 4.784980 41 H 3.981559 3.819016 2.722644 3.864017 3.820954 42 H 5.553789 6.132875 5.436723 6.177139 6.065360 43 H 5.064015 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057206 4.220067 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722966 3.030875 2.503318 3.718858 1.402549 22 C 5.979242 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454114 2.424421 25 C 4.159898 3.762580 2.486172 3.720730 1.401893 26 C 3.865469 6.248559 5.763372 10.314062 6.775111 27 C 4.875677 7.243429 6.564562 10.553813 7.385978 28 C 6.130567 8.535668 7.917331 11.890661 8.766155 29 C 6.579040 8.991055 8.560669 12.937365 9.560425 30 C 5.872797 8.217196 7.969605 12.752488 9.104712 31 C 4.530557 6.854904 6.616138 11.508990 7.774888 32 H 6.732517 7.881466 6.995813 8.833207 7.081998 33 H 5.738238 7.638291 7.222408 11.280784 8.078423 34 H 2.456341 4.208230 3.193650 7.119459 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829083 2.744607 2.729523 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672766 3.408477 39 H 6.186013 5.882178 4.633841 2.675365 3.408082 40 H 3.779265 4.031205 2.684853 4.595677 2.150788 41 H 4.893436 7.143096 6.287792 9.791646 6.922746 42 H 7.643646 10.057944 9.637376 13.955939 10.631109 43 H 6.516693 8.774816 8.669026 13.644166 9.878810 44 H 3.395139 5.153340 5.022539 9.905045 6.144477 45 H 2.546477 3.916757 3.536376 8.150712 4.488631 46 H 2.767613 4.804089 4.193183 8.574658 5.087828 47 H 2.691685 4.484102 4.393337 9.424727 5.576521 48 H 3.436137 5.708159 5.405108 10.243386 6.527920 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045111 9.089720 9.051082 7.944788 6.731792 27 C 8.715123 9.626718 9.389013 8.169879 7.082044 28 C 10.098531 11.010782 10.749381 9.508562 8.444399 29 C 10.856252 11.868236 11.733487 10.547300 9.401785 30 C 10.335009 11.446568 11.474318 10.382485 9.148625 31 C 8.979809 10.114767 10.203112 9.163168 7.898207 32 H 7.841744 8.290627 8.035572 7.286166 6.779588 33 H 9.094799 10.055920 10.113145 9.208009 8.153814 34 H 5.126609 6.019085 5.867300 4.751593 3.563663 35 H 6.803729 8.074422 8.405834 7.547958 6.172330 36 H 2.933485 4.253050 5.274651 5.284433 4.287793 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407482 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269414 9.066386 8.697493 7.426886 6.440324 42 H 11.933847 12.934970 12.771601 11.564920 10.440997 43 H 11.062529 12.226328 12.337347 11.291470 10.024943 44 H 7.106617 8.266934 8.584635 7.808223 6.570920 45 H 5.425542 6.531662 6.839308 6.122531 4.929111 46 H 6.445979 7.431445 7.308684 6.148397 4.918906 47 H 6.776870 7.930190 8.081758 7.112730 5.802146 48 H 7.834087 8.936215 8.936421 7.821864 6.539982 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665725 6.508012 7.280133 7.282971 33 H 3.139216 3.621658 4.036800 4.063075 3.627597 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302247 8.319304 9.606203 10.030532 9.211741 37 H 8.342851 9.153800 10.523841 11.167530 10.521933 38 H 10.066843 10.649166 12.035344 12.863312 12.395609 39 H 8.171947 8.212991 9.498153 10.629552 10.606149 40 H 5.914462 6.148837 7.488519 8.494860 8.333500 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323272 3.655703 4.738559 5.443716 5.226128 47 H 4.009957 4.730031 5.643923 5.965034 5.411113 48 H 2.667391 3.193272 3.931823 4.240543 3.853232 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951192 4.913309 0.000000 35 H 2.828815 7.122951 4.811885 3.496324 0.000000 36 H 7.851823 8.679504 8.565684 5.249565 5.203898 37 H 9.143873 8.289825 9.273515 5.652598 6.815301 38 H 11.048028 9.038255 10.897378 7.041275 8.943653 39 H 9.463361 7.351834 9.479944 5.038564 8.087419 40 H 7.142128 6.430644 7.563433 2.781947 5.629961 41 H 3.369128 5.308150 4.159715 3.167092 4.521331 42 H 3.390762 8.069720 4.830280 6.932728 6.061381 43 H 2.135737 8.075735 4.155195 6.558952 4.571771 44 H 2.797206 5.152398 2.705775 3.635797 2.575765 45 H 4.102273 4.582242 3.800278 2.549824 3.015036 46 H 4.249169 7.395453 6.230515 2.672548 3.062344 47 H 4.431904 8.581360 6.845221 3.908529 2.517634 48 H 3.069279 7.893232 5.738729 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.715544 2.459457 0.000000 39 H 6.298268 4.957898 4.302202 0.000000 40 H 4.757931 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819044 10.110454 7.368349 5.462815 42 H 11.093414 12.250828 13.935285 11.606042 9.513849 43 H 9.719737 11.165978 13.144017 11.567586 9.251584 44 H 6.045223 7.113510 9.073822 8.325115 6.128019 45 H 4.822867 5.519120 7.348656 6.698227 4.618259 46 H 5.815423 6.883759 8.458288 6.373303 4.036035 47 H 5.374429 6.967106 8.861975 7.529161 5.141299 48 H 6.704223 8.114519 9.926683 8.087027 5.700423 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496672 6.399384 6.061015 4.768275 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818292 48 H 3.557225 5.138041 4.550295 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2818868980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000016 0.000019 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2446 2231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2610 2520. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 -0.000000969 -0.000000702 2 9 0.000000003 -0.000000190 -0.000000171 3 9 0.000000979 0.000001252 0.000000540 4 8 0.000000254 0.000000288 0.000000158 5 7 -0.000000470 0.000000236 0.000000742 6 7 -0.000000854 0.000000368 0.000000541 7 7 -0.000000575 0.000000805 0.000001101 8 7 -0.000000098 -0.000000243 -0.000000524 9 7 -0.000000370 -0.000000039 0.000000068 10 6 -0.000000911 0.000000608 0.000001009 11 6 -0.000000833 0.000000231 0.000000789 12 6 -0.000000246 0.000000039 0.000000196 13 6 -0.000000059 0.000000033 0.000000006 14 6 0.000000245 -0.000000213 -0.000000443 15 6 0.000000771 -0.000000099 -0.000000533 16 6 0.000000521 -0.000000643 -0.000000288 17 6 -0.000000373 -0.000000996 -0.000000661 18 6 -0.000000014 -0.000000534 -0.000000635 19 6 -0.000000301 -0.000000167 -0.000000020 20 6 -0.000000177 -0.000000533 -0.000000243 21 6 -0.000000434 -0.000000783 -0.000000369 22 6 -0.000000461 -0.000000689 -0.000000309 23 6 -0.000000208 -0.000000309 -0.000000042 24 6 0.000000102 -0.000000051 0.000000097 25 6 0.000000018 -0.000000078 -0.000000245 26 6 0.000000300 0.000000308 0.000000136 27 6 0.000000555 0.000000684 0.000000288 28 6 0.000000658 0.000000949 0.000000344 29 6 0.000000670 0.000000734 0.000000296 30 6 0.000000407 0.000000370 0.000000112 31 6 0.000000237 0.000000194 -0.000000052 32 1 -0.000000947 0.000000781 0.000001225 33 1 -0.000000602 0.000000479 0.000000632 34 1 0.000000158 0.000000159 0.000000039 35 1 0.000000186 -0.000000430 -0.000000474 36 1 -0.000000425 -0.000001233 -0.000000815 37 1 -0.000000637 -0.000001078 -0.000000533 38 1 -0.000000701 -0.000000862 -0.000000347 39 1 0.000000208 0.000000284 0.000000091 40 1 0.000000287 0.000000080 -0.000000099 41 1 0.000000609 0.000000806 0.000000362 42 1 0.000000789 0.000000929 0.000000346 43 1 0.000000367 0.000000239 0.000000014 44 1 -0.000000501 -0.000000211 0.000000097 45 1 -0.000000527 -0.000000238 0.000000063 46 1 0.000000873 0.000000066 -0.000000448 47 1 0.000000883 -0.000000362 -0.000000824 48 1 0.000000908 0.000000026 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001252 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000057 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 80 DE= 1.09D-11 DEPred=-3.16D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00196 0.00251 0.00309 0.00331 0.00774 Eigenvalues --- 0.00961 0.01121 0.01335 0.01471 0.01624 Eigenvalues --- 0.01796 0.01875 0.02003 0.02053 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02182 Eigenvalues --- 0.02190 0.02203 0.02206 0.02224 0.02230 Eigenvalues --- 0.02236 0.02255 0.02263 0.02293 0.02312 Eigenvalues --- 0.02364 0.02485 0.02537 0.03126 0.04154 Eigenvalues --- 0.04370 0.04614 0.04861 0.05104 0.05408 Eigenvalues --- 0.05521 0.05617 0.05980 0.06496 0.06612 Eigenvalues --- 0.07126 0.08259 0.08483 0.09545 0.12734 Eigenvalues --- 0.14917 0.15563 0.15793 0.15917 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16012 0.16027 0.16202 0.16896 0.17987 Eigenvalues --- 0.19013 0.19305 0.20703 0.22033 0.22074 Eigenvalues --- 0.22453 0.22967 0.23252 0.23519 0.23690 Eigenvalues --- 0.24079 0.24581 0.24831 0.24995 0.25000 Eigenvalues --- 0.25012 0.25248 0.25801 0.25838 0.26705 Eigenvalues --- 0.27180 0.28950 0.29365 0.29835 0.30201 Eigenvalues --- 0.32220 0.33476 0.34133 0.34441 0.34496 Eigenvalues --- 0.34581 0.34703 0.34782 0.34835 0.35358 Eigenvalues --- 0.35416 0.35440 0.35465 0.35482 0.35584 Eigenvalues --- 0.35673 0.35936 0.35968 0.36211 0.36570 Eigenvalues --- 0.38192 0.39828 0.41248 0.42225 0.42362 Eigenvalues --- 0.42984 0.43385 0.45404 0.45860 0.46137 Eigenvalues --- 0.46620 0.46803 0.46883 0.47261 0.47681 Eigenvalues --- 0.47854 0.48116 0.49400 0.51338 0.52299 Eigenvalues --- 0.52892 0.53435 0.54090 0.56112 0.59132 Eigenvalues --- 0.63658 0.66191 1.26903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.15825032D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49561 0.50439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002477 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 0.00000 -0.00000 0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 0.00000 -0.00000 2.06590 R28 2.06497 0.00000 -0.00000 0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 -0.00000 0.00000 2.77730 R32 2.70198 -0.00000 -0.00000 0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 -0.00000 0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 0.00000 -0.00000 2.63750 R44 2.63912 0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 -0.00000 0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 0.00000 1.91340 A4 2.10557 -0.00000 -0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 -0.00000 0.00000 -0.00000 2.26363 A6 1.78572 0.00000 -0.00000 0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.12066 -0.00000 -0.00000 0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 0.00000 2.14994 A12 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 -0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 0.00000 -0.00000 1.96925 A16 1.90298 0.00000 -0.00000 0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 -0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 0.00000 1.92628 A19 1.91235 0.00000 -0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 -0.00000 0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 0.00000 1.90873 A25 1.91380 -0.00000 -0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 -0.00000 0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 -0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 0.00000 1.88418 A30 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A31 1.90330 0.00000 -0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 -0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 -0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 -0.00000 0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 -0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 -0.00000 0.00000 -0.00000 1.98961 A46 2.08830 0.00000 -0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 -0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 -0.00000 0.00000 2.09312 A50 2.07363 -0.00000 -0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 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2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 -0.00000 0.00000 0.00000 2.13541 A75 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 -0.00000 -0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 -0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 -0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 0.00000 2.08028 A81 2.08423 0.00000 -0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 -0.00000 0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D2 3.11734 -0.00000 -0.00000 0.00000 -0.00000 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10946 0.00000 -0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 -0.00000 -0.00000 -0.00000 1.23066 D6 -0.87694 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.764800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961554 7.975970 6.687835 2 9 0 -2.023076 10.801306 2.789510 3 9 0 2.366684 9.389057 -0.064353 4 8 0 1.086729 8.436996 4.451645 5 7 0 1.114466 11.198080 5.101789 6 7 0 2.091487 10.926241 5.993004 7 7 0 2.730199 12.591048 4.598078 8 7 0 -0.482871 7.381288 6.490170 9 7 0 3.758076 4.204108 11.986491 10 6 0 3.034031 11.786240 5.648973 11 6 0 1.514392 12.187883 4.279504 12 6 0 -0.113719 10.439113 5.102063 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347732 8.334935 4.370520 15 6 0 -1.352031 7.106937 3.450613 16 6 0 -1.466691 7.890382 5.802418 17 6 0 -2.180344 7.281637 8.048481 18 6 0 -0.859627 7.036329 7.770413 19 6 0 2.978129 4.688854 11.273373 20 6 0 0.127340 6.443666 8.683989 21 6 0 -0.105071 6.381615 10.065756 22 6 0 0.823511 5.805760 10.917170 23 6 0 2.016630 5.283156 10.397746 24 6 0 2.264223 5.348858 9.020063 25 6 0 1.326461 5.924085 8.176596 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174315 9.306648 1.956446 28 6 0 1.280409 9.737410 0.642401 29 6 0 0.304997 10.513590 0.034951 30 6 0 -0.814914 10.866131 0.781475 31 6 0 -0.918333 10.434427 2.093901 32 1 0 3.973731 11.838101 6.182014 33 1 0 0.894720 12.578362 3.484232 34 1 0 0.938637 8.021953 5.322108 35 1 0 -2.212217 8.961753 4.133337 36 1 0 -2.730394 7.073635 8.954857 37 1 0 -1.012210 6.804190 10.485763 38 1 0 0.637320 5.764879 11.985032 39 1 0 3.188296 4.946563 8.618754 40 1 0 1.513917 5.969482 7.109682 41 1 0 1.956509 8.704834 2.401819 42 1 0 0.423445 10.832039 -0.994594 43 1 0 -1.610089 11.470830 0.359337 44 1 0 -0.937215 11.094418 4.812065 45 1 0 -0.271821 10.114799 6.132280 46 1 0 -0.462527 6.499241 3.630768 47 1 0 -2.238528 6.494181 3.634457 48 1 0 -1.357606 7.412356 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905120 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647762 4.245414 4.789462 0.000000 5 N 5.432446 3.917682 5.615127 2.836731 0.000000 6 N 5.892378 5.216091 6.255417 3.095427 1.350085 7 N 7.619848 5.391448 5.667729 4.469741 2.191958 8 N 2.556675 5.269122 7.423805 2.780962 4.364286 9 N 9.351798 12.709414 13.192518 9.045847 10.163830 10 C 7.179445 5.892449 6.231688 4.054999 2.080883 11 C 6.601089 4.081221 5.237263 3.779112 1.347518 12 C 4.085574 3.020717 5.826394 2.423343 1.443769 13 C 4.035296 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718250 3.812574 5.602848 2.952740 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330053 9.535972 4.994582 5.905700 18 C 2.544208 6.351225 8.793632 4.094434 5.323417 19 C 8.192199 11.590947 12.288605 8.010115 9.161425 20 C 3.984200 7.639254 9.498605 4.775619 6.034155 21 C 4.702320 8.726750 10.852345 6.096164 7.023288 22 C 6.076496 9.955771 11.653980 6.985392 7.936020 23 C 6.767348 10.230076 11.244397 6.794669 7.990455 24 C 6.296804 9.323621 9.942853 5.638575 7.133597 25 C 4.981336 8.001710 9.000074 4.499717 6.108551 26 C 5.261459 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695449 29 C 7.833948 3.618052 2.350530 4.942726 5.176545 30 C 6.917093 2.344368 3.608288 4.794485 4.743186 31 C 5.596695 1.356071 4.067210 3.683607 3.709829 32 H 7.954250 6.967476 6.899096 4.785026 3.122805 33 H 6.805581 3.486273 4.993075 4.257190 2.137746 34 H 4.132653 4.786502 5.737791 0.975652 3.188611 35 H 2.838791 2.285957 6.226518 3.355553 4.123819 36 H 2.450925 7.239291 10.615439 6.058721 6.829358 37 H 4.426880 8.731042 11.375563 6.594103 7.267476 38 H 6.775036 10.816697 12.700908 8.005879 8.782163 39 H 7.122247 9.768137 9.788113 5.827908 7.466678 40 H 4.922783 7.383816 7.992965 3.651887 5.615108 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867641 4.506202 2.593014 5.986459 6.146331 43 H 7.354617 2.554323 4.508660 5.764023 5.476171 44 H 4.164275 2.314246 6.132166 3.359784 2.074628 45 H 3.481077 3.835661 6.773970 2.735912 2.038921 46 H 4.215628 4.653041 5.478083 2.613222 5.170097 47 H 3.470098 4.394506 6.577954 3.936960 5.960059 48 H 4.611232 3.475403 4.884448 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406671 0.000000 9 N 9.158957 11.224347 7.634765 0.000000 10 C 1.321493 1.358091 5.699107 9.908436 0.000000 11 C 2.204736 1.319930 5.655039 11.321327 2.084722 12 C 2.427756 3.601762 3.378374 10.062874 3.467303 13 C 3.305712 4.411514 2.978563 10.030041 4.294136 14 C 4.601690 5.898797 2.479989 10.056640 5.722394 15 C 5.736606 6.932298 3.173266 10.363436 6.779838 16 C 4.681174 6.415651 1.303872 8.895480 5.954641 17 C 5.979688 8.013024 2.306442 7.761696 7.296492 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220306 10.347256 6.488971 1.162684 9.055932 20 C 5.585048 7.826868 2.462587 5.394847 6.797300 21 C 6.485816 8.745932 3.731875 4.832666 7.653229 22 C 7.216266 9.466072 4.877217 3.510044 8.270818 23 C 7.159034 9.356849 5.091051 2.592507 8.116406 24 C 6.348238 8.498259 4.251782 3.513082 7.307308 25 C 5.511343 7.695756 2.870740 4.835946 6.608293 26 C 4.061642 4.396077 4.436534 11.371209 4.692275 27 C 4.445007 4.492914 5.196916 11.546148 4.820962 28 C 5.540769 5.088469 6.546516 12.862529 5.686709 29 C 6.233797 5.569521 7.218166 13.948930 6.370598 30 C 5.967479 5.487223 6.696535 13.814745 6.273238 31 C 4.950141 4.922774 5.370146 12.591625 5.485172 32 H 2.100013 2.149920 6.310265 9.592514 1.081600 33 H 3.233526 2.147043 6.159789 12.272544 3.144870 34 H 3.195943 4.960901 1.948206 8.181637 4.320576 35 H 5.083251 6.149410 3.323127 10.952242 6.148008 36 H 6.845852 8.901767 3.349730 7.715259 8.146540 37 H 6.841720 9.064116 4.071610 5.636332 8.036631 38 H 8.041062 10.273453 5.836190 3.489287 9.063480 39 H 6.622244 8.649500 4.892465 3.495360 7.458190 40 H 5.113709 7.185586 2.522727 5.651199 6.187010 41 H 4.224864 4.530431 4.941353 10.740955 4.604360 42 H 7.184550 6.300254 8.291610 14.951849 7.201572 43 H 6.762873 6.169272 7.455341 14.724577 7.046104 44 H 3.255140 3.966814 4.099977 10.999751 4.117017 45 H 2.502610 4.183026 2.764908 9.243816 3.735767 46 H 5.630407 6.945452 2.992424 9.638425 6.652175 47 H 6.629851 7.923925 3.467620 10.533763 7.737186 48 H 6.094501 6.953718 4.181365 11.328557 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206075 4.787690 4.820751 3.915364 4.675148 18 C 6.660400 4.388098 4.276858 3.672042 4.348346 19 C 10.358194 8.983878 8.944994 8.925041 9.262450 20 C 7.370173 5.371397 5.292237 4.935459 5.478749 21 C 8.355605 6.411054 6.535324 6.147794 6.770606 22 C 9.234036 7.494119 7.604134 7.346403 7.885145 23 C 9.239068 7.691978 7.643402 7.547167 7.933265 24 C 8.355083 6.849527 6.613096 6.601599 6.869272 25 C 7.379554 5.649101 5.356446 5.239247 5.559529 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084928 4.352898 5.125936 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623568 7.629430 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332839 2.645475 1.924004 2.496189 3.096273 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126049 5.746082 5.880041 4.951644 5.674301 37 H 8.595670 6.557758 6.822888 6.312840 7.049856 38 H 10.069728 8.353909 8.565213 8.278068 8.865379 39 H 8.606264 7.310166 6.957017 7.078425 7.210511 40 H 6.832161 5.163075 4.640614 4.613828 4.785003 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553790 6.132875 5.436723 6.177139 6.065358 43 H 5.064016 5.079076 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722969 3.030873 2.503319 3.718858 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429825 2.802349 24 C 5.543672 4.943053 3.763990 2.454114 2.424421 25 C 4.159896 3.762584 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763373 10.314057 6.775111 27 C 4.875677 7.243431 6.564562 10.553810 7.385978 28 C 6.130567 8.535669 7.917332 11.890657 8.766154 29 C 6.579041 8.991057 8.560670 12.937361 9.560425 30 C 5.872798 8.217199 7.969606 12.752484 9.104711 31 C 4.530558 6.854909 6.616139 11.508985 7.774887 32 H 6.732516 7.881478 6.995811 8.833170 7.081987 33 H 5.738240 7.638304 7.222410 11.280764 8.078418 34 H 2.456341 4.208233 3.193651 7.119455 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829088 2.744601 2.729524 4.584516 2.162161 38 H 6.867994 5.073088 4.649780 2.672766 3.408477 39 H 6.186010 5.882183 4.633842 2.675366 3.408082 40 H 3.779262 4.031210 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791643 6.922746 42 H 7.643647 10.057946 9.637377 13.955936 10.631109 43 H 6.516694 8.774820 8.669028 13.644161 9.878810 44 H 3.395143 5.153355 5.022542 9.905033 6.144475 45 H 2.546479 3.916771 3.536379 8.150699 4.488627 46 H 2.767613 4.804084 4.193187 8.574674 5.087836 47 H 2.691684 4.484092 4.393338 9.424741 5.576527 48 H 3.436137 5.708154 5.405110 10.243398 6.527925 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045122 9.089728 9.051078 7.944773 6.731777 27 C 8.715134 9.626726 9.389011 8.169864 7.082030 28 C 10.098541 11.010790 10.749379 9.508548 8.444386 29 C 10.856262 11.868244 11.733484 10.547287 9.401773 30 C 10.335019 11.446575 11.474315 10.382471 9.148612 31 C 8.979819 10.114774 10.203109 9.163154 7.898193 32 H 7.841768 8.290641 8.035542 7.286098 6.779527 33 H 9.094818 10.055932 10.113129 9.207968 8.153776 34 H 5.126620 6.019093 5.867297 4.751577 3.563644 35 H 6.803732 8.074424 8.405833 7.547954 6.172326 36 H 2.933480 4.253048 5.274654 5.284440 4.287800 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269425 9.066395 8.697490 7.426871 6.440308 42 H 11.933857 12.934978 12.771599 11.564907 10.440985 43 H 11.062539 12.226335 12.337344 11.291457 10.024931 44 H 7.106634 8.266944 8.584626 7.808195 6.570893 45 H 5.425560 6.531672 6.839297 6.122500 4.929079 46 H 6.445982 7.431451 7.308698 6.148418 4.918926 47 H 6.776865 7.930190 8.081770 7.112754 5.802170 48 H 7.834089 8.936220 8.936432 7.821879 6.539996 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665722 6.508010 7.280132 7.282971 33 H 3.139217 3.621659 4.036801 4.063077 3.627599 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302251 8.319306 9.606205 10.030534 9.211746 37 H 8.342872 9.153821 10.523862 11.167550 10.521953 38 H 10.066857 10.649180 12.035358 12.863326 12.395622 39 H 8.171923 8.212967 9.498130 10.629529 10.606127 40 H 5.914434 6.148809 7.488494 8.494836 8.333477 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655700 4.738555 5.443711 5.226124 47 H 4.009956 4.730030 5.643922 5.965032 5.411112 48 H 2.667390 3.193272 3.931823 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951183 4.913306 0.000000 35 H 2.828816 7.122949 4.811887 3.496324 0.000000 36 H 7.851828 8.679521 8.565700 5.249568 5.203898 37 H 9.143894 8.289882 9.273559 5.652619 6.815308 38 H 11.048041 9.038290 10.897404 7.041289 8.943656 39 H 9.463338 7.351729 9.479882 5.038539 8.087414 40 H 7.142103 6.430548 7.563371 2.781907 5.629955 41 H 3.369128 5.308147 4.159715 3.167093 4.521331 42 H 3.390762 8.069720 4.830282 6.932728 6.061383 43 H 2.135737 8.075736 4.155198 6.558952 4.571772 44 H 2.797205 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549822 3.015034 46 H 4.249166 7.395449 6.230514 2.672554 3.062344 47 H 4.431903 8.581357 6.845222 3.908533 2.517635 48 H 3.069276 7.893230 5.738729 3.764920 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.715538 2.459456 0.000000 39 H 6.298277 4.957898 4.302202 0.000000 40 H 4.757941 4.298369 4.957754 2.475319 0.000000 41 H 8.220109 8.819065 10.110469 7.368324 5.462785 42 H 11.093416 12.250848 13.935299 11.606020 9.513826 43 H 9.719742 11.165998 13.144030 11.567564 9.251563 44 H 6.045239 7.113547 9.073842 8.325074 6.127974 45 H 4.822884 5.519161 7.348677 6.698181 4.618207 46 H 5.815417 6.883757 8.458291 6.373329 4.036065 47 H 5.374417 6.967091 8.861968 7.529193 5.141336 48 H 6.704216 8.114518 9.926686 8.087046 5.700443 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496669 6.399380 6.061011 4.768275 4.400704 47 H 4.899461 6.879770 5.990692 4.923653 4.818291 48 H 3.557226 5.138039 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821299901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000007 -0.000009 0.000012 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2383 828. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000964 -0.000000796 2 9 0.000000007 -0.000000198 -0.000000181 3 9 0.000000953 0.000001270 0.000000543 4 8 0.000000214 0.000000326 0.000000144 5 7 -0.000000555 0.000000300 0.000000498 6 7 -0.000000656 0.000000318 0.000000763 7 7 -0.000000877 0.000000713 0.000001023 8 7 0.000000027 -0.000000358 -0.000000280 9 7 -0.000000271 -0.000000118 0.000000151 10 6 -0.000000852 0.000000599 0.000001050 11 6 -0.000000634 0.000000480 0.000000729 12 6 -0.000000436 -0.000000082 0.000000177 13 6 0.000000130 0.000000100 0.000000002 14 6 0.000000270 -0.000000258 -0.000000367 15 6 0.000000775 -0.000000137 -0.000000561 16 6 0.000000058 -0.000000456 -0.000000527 17 6 -0.000000150 -0.000000991 -0.000000704 18 6 -0.000000115 -0.000000643 -0.000000384 19 6 -0.000000380 -0.000000111 -0.000000066 20 6 -0.000000155 -0.000000498 -0.000000409 21 6 -0.000000429 -0.000000748 -0.000000427 22 6 -0.000000439 -0.000000663 -0.000000259 23 6 -0.000000226 -0.000000292 -0.000000128 24 6 -0.000000007 -0.000000025 -0.000000042 25 6 0.000000053 -0.000000154 -0.000000088 26 6 0.000000325 0.000000311 0.000000086 27 6 0.000000519 0.000000704 0.000000306 28 6 0.000000713 0.000000900 0.000000385 29 6 0.000000661 0.000000754 0.000000265 30 6 0.000000396 0.000000382 0.000000093 31 6 0.000000253 0.000000154 0.000000027 32 1 -0.000000953 0.000000785 0.000001231 33 1 -0.000000548 0.000000398 0.000000720 34 1 0.000000155 0.000000172 0.000000044 35 1 0.000000176 -0.000000438 -0.000000468 36 1 -0.000000388 -0.000001235 -0.000000839 37 1 -0.000000644 -0.000001021 -0.000000510 38 1 -0.000000693 -0.000000835 -0.000000330 39 1 0.000000182 0.000000253 0.000000108 40 1 0.000000274 0.000000047 -0.000000099 41 1 0.000000590 0.000000830 0.000000358 42 1 0.000000790 0.000000930 0.000000338 43 1 0.000000348 0.000000245 0.000000003 44 1 -0.000000472 -0.000000224 0.000000104 45 1 -0.000000521 -0.000000234 0.000000097 46 1 0.000000870 0.000000067 -0.000000452 47 1 0.000000874 -0.000000370 -0.000000823 48 1 0.000000910 0.000000018 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000019 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 81 DE= -2.50D-11 DEPred=-2.76D-11 R= 9.05D-01 Trust test= 9.05D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00241 0.00285 0.00308 0.00342 0.00766 Eigenvalues --- 0.00962 0.01111 0.01303 0.01448 0.01622 Eigenvalues --- 0.01796 0.01876 0.02004 0.02051 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02190 0.02203 0.02205 0.02222 0.02229 Eigenvalues --- 0.02235 0.02255 0.02263 0.02293 0.02306 Eigenvalues --- 0.02362 0.02483 0.02533 0.03128 0.04152 Eigenvalues --- 0.04330 0.04614 0.04863 0.05105 0.05400 Eigenvalues --- 0.05522 0.05617 0.05981 0.06496 0.06593 Eigenvalues --- 0.07124 0.08236 0.08438 0.09492 0.12722 Eigenvalues --- 0.14941 0.15386 0.15772 0.15908 0.15995 Eigenvalues --- 0.16001 0.16002 0.16002 0.16007 0.16010 Eigenvalues --- 0.16012 0.16025 0.16202 0.16891 0.17956 Eigenvalues --- 0.19019 0.19161 0.20695 0.21781 0.22047 Eigenvalues --- 0.22445 0.22969 0.23222 0.23482 0.23675 Eigenvalues --- 0.24063 0.24543 0.24767 0.24955 0.24996 Eigenvalues --- 0.25010 0.25167 0.25765 0.25825 0.26431 Eigenvalues --- 0.27165 0.28939 0.29357 0.29814 0.30168 Eigenvalues --- 0.32141 0.33471 0.34146 0.34437 0.34496 Eigenvalues --- 0.34579 0.34701 0.34763 0.34811 0.35359 Eigenvalues --- 0.35415 0.35437 0.35465 0.35476 0.35585 Eigenvalues --- 0.35669 0.35937 0.35963 0.36218 0.36527 Eigenvalues --- 0.38087 0.39678 0.41198 0.42232 0.42358 Eigenvalues --- 0.42969 0.43195 0.45402 0.45585 0.46182 Eigenvalues --- 0.46636 0.46805 0.46883 0.47199 0.47679 Eigenvalues --- 0.47856 0.48105 0.49362 0.51285 0.52162 Eigenvalues --- 0.52709 0.53436 0.54105 0.56029 0.59059 Eigenvalues --- 0.63632 0.66123 1.26932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.53007280D-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= 2.40572054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001446 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 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D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.478897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975979 6.687838 2 9 0 -2.023078 10.801300 2.789507 3 9 0 2.366690 9.389063 -0.064350 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114459 11.198086 5.101789 6 7 0 2.091481 10.926252 5.993004 7 7 0 2.730186 12.591061 4.598077 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758069 4.204090 11.986488 10 6 0 3.034021 11.786255 5.648973 11 6 0 1.514381 12.187891 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352022 7.106933 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180339 7.281646 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688840 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105060 6.381634 10.065758 22 6 0 0.823521 5.805776 10.917172 23 6 0 2.016627 5.283147 10.397744 24 6 0 2.264210 5.348828 9.020058 25 6 0 1.326450 5.924059 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973720 11.838121 6.182015 33 1 0 0.894708 12.578365 3.484231 34 1 0 0.938640 8.021955 5.322108 35 1 0 -2.212215 8.961747 4.133333 36 1 0 -2.730388 7.073648 8.954862 37 1 0 -1.012189 6.804229 10.485768 38 1 0 0.637338 5.764910 11.985036 39 1 0 3.188273 4.946513 8.618747 40 1 0 1.513898 5.969441 7.109677 41 1 0 1.956514 8.704840 2.401822 42 1 0 0.423449 10.832039 -0.994593 43 1 0 -1.610090 11.470824 0.359334 44 1 0 -0.937221 11.094416 4.812065 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462517 6.499239 3.630772 47 1 0 -2.238518 6.494175 3.634457 48 1 0 -1.357596 7.412351 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432437 3.917681 5.615126 2.836732 0.000000 6 N 5.892370 5.216091 6.255416 3.095429 1.350085 7 N 7.619838 5.391446 5.667729 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709418 13.192519 9.045850 10.163844 10 C 7.179436 5.892447 6.231687 4.055001 2.080882 11 C 6.601078 4.081218 5.237263 3.779114 1.347518 12 C 4.085564 3.020717 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812575 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905693 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590950 12.288606 8.010117 9.161438 20 C 3.984200 7.639255 9.498605 4.775619 6.034160 21 C 4.702320 8.726744 10.852339 6.096158 7.023277 22 C 6.076496 9.955768 11.653975 6.985387 7.936015 23 C 6.767347 10.230078 11.244398 6.794672 7.990466 24 C 6.296803 9.323629 9.942860 5.638585 7.133623 25 C 4.981335 8.001718 9.000081 4.499728 6.108577 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954242 6.967474 6.899094 4.785029 3.122804 33 H 6.805570 3.486270 4.993075 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188615 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829349 37 H 4.426881 8.731031 11.375551 6.594090 7.267450 38 H 6.775037 10.816690 12.700899 8.005871 8.782149 39 H 7.122246 9.768150 9.788127 5.827924 7.466717 40 H 4.922781 7.383829 7.992980 3.651909 5.615149 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164262 2.314247 6.132167 3.359784 2.074628 45 H 3.481067 3.835663 6.773969 2.735911 2.038921 46 H 4.215634 4.653042 5.478085 2.613221 5.170097 47 H 3.470108 4.394506 6.577955 3.936960 5.960059 48 H 4.611238 3.475405 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158975 11.224368 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908460 0.000000 11 C 2.204736 1.319930 5.655044 11.321344 2.084722 12 C 2.427756 3.601762 3.378377 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173262 10.363429 6.779839 16 C 4.681176 6.415651 1.303872 8.895480 5.954642 17 C 5.979682 8.013017 2.306442 7.761695 7.296486 18 C 5.196123 7.335222 1.378391 6.864398 6.497904 19 C 8.220323 10.347276 6.488971 1.162684 9.055952 20 C 5.585055 7.826875 2.462587 5.394847 6.797307 21 C 6.485805 8.745921 3.731873 4.832666 7.653218 22 C 7.216261 9.466067 4.877215 3.510044 8.270814 23 C 7.159049 9.356865 5.091051 2.592507 8.116424 24 C 6.348272 8.498294 4.251783 3.513082 7.307345 25 C 5.511375 7.695788 2.870742 4.835946 6.608328 26 C 4.061642 4.396076 4.436534 11.371212 4.692274 27 C 4.445006 4.492914 5.196916 11.546151 4.820962 28 C 5.540767 5.088468 6.546517 12.862531 5.686707 29 C 6.233795 5.569519 7.218166 13.948932 6.370595 30 C 5.967478 5.487220 6.696536 13.814748 6.273235 31 C 4.950140 4.922771 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310273 9.592541 1.081600 33 H 3.233526 2.147043 6.159792 12.272559 3.144870 34 H 3.195949 4.960906 1.948208 8.181640 4.320581 35 H 5.083252 6.149409 3.323127 10.952243 6.148008 36 H 6.845844 8.901757 3.349730 7.715257 8.146532 37 H 6.841693 9.064088 4.071606 5.636332 8.036602 38 H 8.041047 10.273437 5.836188 3.489287 9.063464 39 H 6.622293 8.649552 4.892468 3.495359 7.458246 40 H 5.113760 7.185635 2.522731 5.651199 6.187064 41 H 4.224864 4.530432 4.941353 10.740957 4.604360 42 H 7.184548 6.300251 8.291610 14.951852 7.201569 43 H 6.762871 6.169268 7.455341 14.724580 7.046102 44 H 3.255139 3.966814 4.099978 10.999758 4.117016 45 H 2.502610 4.183025 2.764912 9.243823 3.735767 46 H 5.630408 6.945454 2.992419 9.638415 6.652177 47 H 6.629853 7.923926 3.467616 10.533753 7.737187 48 H 6.094501 6.953718 4.181362 11.328549 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206068 4.787683 4.820748 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358209 8.983886 8.944997 8.925040 9.262443 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355594 6.411044 6.535317 6.147791 6.770606 22 C 9.234031 7.494113 7.604130 7.346401 7.885143 23 C 9.239081 7.691984 7.643405 7.547166 7.933259 24 C 8.355111 6.849545 6.613106 6.601600 6.869263 25 C 7.379580 5.649119 5.356456 5.239248 5.559520 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332843 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126040 5.746074 5.880038 4.951644 5.674306 37 H 8.595644 6.557736 6.822875 6.312836 7.049858 38 H 10.069713 8.353897 8.565205 8.278065 8.865379 39 H 8.606306 7.310192 6.957032 7.078428 7.210499 40 H 6.832204 5.163104 4.640632 4.613831 4.784990 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177139 6.065360 43 H 5.064013 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220067 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890659 8.766155 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752486 9.104712 31 C 4.530558 6.854906 6.616139 11.508988 7.774888 32 H 6.732517 7.881473 6.995814 8.833195 7.081996 33 H 5.738238 7.638296 7.222409 11.280777 8.078422 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395139 5.153345 5.022539 9.905039 6.144476 45 H 2.546478 3.916763 3.536377 8.150706 4.488629 46 H 2.767613 4.804087 4.193184 8.574665 5.087832 47 H 2.691685 4.484098 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944782 6.731786 27 C 8.715127 9.626721 9.389012 8.169873 7.082038 28 C 10.098535 11.010785 10.749380 9.508556 8.444394 29 C 10.856256 11.868239 11.733485 10.547295 9.401780 30 C 10.335014 11.446571 11.474317 10.382479 9.148620 31 C 8.979813 10.114770 10.203111 9.163162 7.898201 32 H 7.841757 8.290637 8.035563 7.286140 6.779565 33 H 9.094807 10.055926 10.113139 9.207993 8.153799 34 H 5.126614 6.019089 5.867299 4.751587 3.563655 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269419 9.066390 8.697492 7.426880 6.440317 42 H 11.933851 12.934973 12.771600 11.564915 10.440992 43 H 11.062533 12.226331 12.337346 11.291465 10.024938 44 H 7.106624 8.266938 8.584630 7.808210 6.570908 45 H 5.425549 6.531665 6.839302 6.122517 4.929097 46 H 6.445980 7.431447 7.308690 6.148406 4.918914 47 H 6.776868 7.930190 8.081763 7.112740 5.802156 48 H 7.834088 8.936217 8.936425 7.821870 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280130 7.282968 33 H 3.139216 3.621659 4.036801 4.063076 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211743 37 H 8.342860 9.153809 10.523850 11.167538 10.521942 38 H 10.066849 10.649172 12.035350 12.863318 12.395615 39 H 8.171937 8.212981 9.498143 10.629543 10.606140 40 H 5.914451 6.148826 7.488508 8.494850 8.333490 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738557 5.443714 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951189 4.913309 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851825 8.679514 8.565690 5.249567 5.203898 37 H 9.143882 8.289852 9.273534 5.652607 6.815304 38 H 11.048034 9.038274 10.897390 7.041281 8.943654 39 H 9.463351 7.351792 9.479920 5.038553 8.087417 40 H 7.142118 6.430606 7.563408 2.781930 5.629959 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069717 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155194 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575764 45 H 4.102274 4.582242 3.800278 2.549823 3.015036 46 H 4.249167 7.395452 6.230514 2.672550 3.062344 47 H 4.431904 8.581359 6.845221 3.908530 2.517634 48 H 3.069277 7.893231 5.738729 3.764916 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110460 7.368338 5.462803 42 H 11.093415 12.250837 13.935291 11.606033 9.513839 43 H 9.719739 11.165987 13.144023 11.567577 9.251576 44 H 6.045229 7.113524 9.073830 8.325097 6.127999 45 H 4.822874 5.519137 7.348664 6.698207 4.618236 46 H 5.815421 6.883758 8.458289 6.373314 4.036048 47 H 5.374424 6.967100 8.861972 7.529174 5.141315 48 H 6.704220 8.114518 9.926684 8.087035 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820126887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000004 0.000005 -0.000007 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3113. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3331 1965. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000000975 -0.000000750 2 9 0.000000012 -0.000000196 -0.000000162 3 9 0.000000962 0.000001259 0.000000541 4 8 0.000000255 0.000000301 0.000000156 5 7 -0.000000592 0.000000256 0.000000559 6 7 -0.000000698 0.000000377 0.000000687 7 7 -0.000000763 0.000000729 0.000001062 8 7 0.000000036 -0.000000307 -0.000000383 9 7 -0.000000308 -0.000000087 0.000000121 10 6 -0.000000825 0.000000606 0.000001036 11 6 -0.000000685 0.000000400 0.000000776 12 6 -0.000000382 -0.000000068 0.000000159 13 6 0.000000058 0.000000092 0.000000018 14 6 0.000000282 -0.000000234 -0.000000397 15 6 0.000000766 -0.000000127 -0.000000552 16 6 0.000000178 -0.000000525 -0.000000426 17 6 -0.000000253 -0.000000984 -0.000000711 18 6 -0.000000126 -0.000000604 -0.000000462 19 6 -0.000000458 -0.000000066 -0.000000151 20 6 -0.000000175 -0.000000500 -0.000000357 21 6 -0.000000421 -0.000000791 -0.000000314 22 6 -0.000000362 -0.000000717 -0.000000323 23 6 -0.000000187 -0.000000316 -0.000000045 24 6 0.000000035 -0.000000041 0.000000129 25 6 0.000000113 -0.000000148 -0.000000159 26 6 0.000000293 0.000000313 0.000000104 27 6 0.000000548 0.000000692 0.000000287 28 6 0.000000679 0.000000930 0.000000361 29 6 0.000000665 0.000000742 0.000000275 30 6 0.000000413 0.000000376 0.000000095 31 6 0.000000234 0.000000177 -0.000000012 32 1 -0.000000951 0.000000783 0.000001225 33 1 -0.000000573 0.000000428 0.000000687 34 1 0.000000156 0.000000168 0.000000060 35 1 0.000000171 -0.000000426 -0.000000472 36 1 -0.000000397 -0.000001233 -0.000000842 37 1 -0.000000653 -0.000001054 -0.000000530 38 1 -0.000000716 -0.000000849 -0.000000375 39 1 0.000000181 0.000000292 0.000000090 40 1 0.000000280 0.000000077 -0.000000120 41 1 0.000000599 0.000000819 0.000000361 42 1 0.000000788 0.000000929 0.000000348 43 1 0.000000357 0.000000243 0.000000011 44 1 -0.000000492 -0.000000215 0.000000091 45 1 -0.000000529 -0.000000245 0.000000082 46 1 0.000000875 0.000000066 -0.000000449 47 1 0.000000872 -0.000000371 -0.000000822 48 1 0.000000909 0.000000021 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000037 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 82 DE= 4.55D-13 DEPred=-2.48D-12 R=-1.83D-01 Trust test=-1.83D-01 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00219 0.00250 0.00307 0.00331 0.00774 Eigenvalues --- 0.00961 0.01119 0.01334 0.01467 0.01624 Eigenvalues --- 0.01795 0.01875 0.02002 0.02052 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02191 0.02203 0.02206 0.02224 0.02230 Eigenvalues --- 0.02236 0.02255 0.02263 0.02293 0.02310 Eigenvalues --- 0.02362 0.02485 0.02537 0.03127 0.04153 Eigenvalues --- 0.04365 0.04613 0.04859 0.05105 0.05407 Eigenvalues --- 0.05517 0.05617 0.05981 0.06496 0.06591 Eigenvalues --- 0.07107 0.08254 0.08480 0.09539 0.12723 Eigenvalues --- 0.14779 0.15535 0.15788 0.15917 0.15997 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16011 Eigenvalues --- 0.16013 0.16027 0.16199 0.16818 0.17993 Eigenvalues --- 0.19016 0.19285 0.20701 0.21997 0.22056 Eigenvalues --- 0.22437 0.22970 0.23239 0.23508 0.23667 Eigenvalues --- 0.24075 0.24576 0.24800 0.24982 0.24996 Eigenvalues --- 0.25011 0.25238 0.25794 0.25830 0.26665 Eigenvalues --- 0.27193 0.28925 0.29360 0.29837 0.30183 Eigenvalues --- 0.32218 0.33474 0.34141 0.34445 0.34493 Eigenvalues --- 0.34580 0.34702 0.34774 0.34826 0.35362 Eigenvalues --- 0.35417 0.35444 0.35466 0.35481 0.35584 Eigenvalues --- 0.35671 0.35930 0.35965 0.36222 0.36566 Eigenvalues --- 0.38175 0.39794 0.41210 0.42239 0.42358 Eigenvalues --- 0.42988 0.43354 0.45404 0.45813 0.46240 Eigenvalues --- 0.46630 0.46804 0.46872 0.47238 0.47681 Eigenvalues --- 0.47872 0.48116 0.49387 0.51293 0.52254 Eigenvalues --- 0.52832 0.53434 0.54116 0.56107 0.59127 Eigenvalues --- 0.63683 0.66172 1.26902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.22959692D-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= 2.18856320D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005220 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.338403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961566 7.975949 6.687829 2 9 0 -2.023069 10.801322 2.789520 3 9 0 2.366667 9.389038 -0.064363 4 8 0 1.086723 8.436985 4.451640 5 7 0 1.114484 11.198069 5.101787 6 7 0 2.091508 10.926219 5.992994 7 7 0 2.730226 12.591023 4.598068 8 7 0 -0.482874 7.381298 6.490176 9 7 0 3.758087 4.204145 11.986500 10 6 0 3.034058 11.786211 5.648960 11 6 0 1.514414 12.187870 4.279500 12 6 0 -0.113706 10.439112 5.102065 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347738 8.334943 4.370524 15 6 0 -1.352051 7.106948 3.450613 16 6 0 -1.466696 7.890386 5.802421 17 6 0 -2.180355 7.281614 8.048475 18 6 0 -0.859634 7.036325 7.770413 19 6 0 2.978137 4.688883 11.273380 20 6 0 0.127336 6.443668 8.683992 21 6 0 -0.105104 6.381560 10.065751 22 6 0 0.823482 5.805714 10.917166 23 6 0 2.016634 5.283176 10.397751 24 6 0 2.264255 5.348935 9.020077 25 6 0 1.326489 5.924153 8.176608 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174306 9.306638 1.956441 28 6 0 1.280398 9.737400 0.642396 29 6 0 0.304989 10.513589 0.034950 30 6 0 -0.814915 10.866139 0.781480 31 6 0 -0.918332 10.434435 2.093906 32 1 0 3.973761 11.838062 6.181995 33 1 0 0.894741 12.578355 3.484233 34 1 0 0.938633 8.021949 5.322106 35 1 0 -2.212219 8.961769 4.133346 36 1 0 -2.730409 7.073603 8.954846 37 1 0 -1.012271 6.804080 10.485753 38 1 0 0.637268 5.764787 11.985023 39 1 0 3.188354 4.946692 8.618775 40 1 0 1.513968 5.969593 7.109701 41 1 0 1.956497 8.704817 2.401810 42 1 0 0.423437 10.832038 -0.994594 43 1 0 -1.610087 11.470845 0.359345 44 1 0 -0.937198 11.094423 4.812070 45 1 0 -0.271807 10.114798 6.132281 46 1 0 -0.462551 6.499246 3.630761 47 1 0 -2.238551 6.494197 3.634461 48 1 0 -1.357631 7.412370 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905133 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647767 4.245414 4.789462 0.000000 5 N 5.432474 3.917681 5.615128 2.836731 0.000000 6 N 5.892406 5.216090 6.255416 3.095425 1.350085 7 N 7.619876 5.391446 5.667729 4.469740 2.191957 8 N 2.556675 5.269119 7.423805 2.780960 4.364277 9 N 9.351799 12.709404 13.192516 9.045841 10.163803 10 C 7.179474 5.892447 6.231686 4.054996 2.080882 11 C 6.601116 4.081219 5.237265 3.779112 1.347518 12 C 4.085600 3.020716 5.826395 2.423344 1.443769 13 C 4.035306 2.888579 4.880697 1.401383 2.498485 14 C 2.846615 3.006438 5.880148 2.437949 3.846397 15 C 3.718234 3.812573 5.602844 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253721 17 C 1.715735 6.330062 9.535973 4.994587 5.905722 18 C 2.544209 6.351227 8.793634 4.094437 5.323422 19 C 8.192200 11.590938 12.288603 8.010109 9.161401 20 C 3.984201 7.639253 9.498606 4.775619 6.034151 21 C 4.702319 8.726765 10.852363 6.096185 7.023325 22 C 6.076495 9.955782 11.653996 6.985407 7.936045 23 C 6.767349 10.230069 11.244397 6.794666 7.990436 24 C 6.296807 9.323600 9.942835 5.638550 7.133536 25 C 4.981339 8.001690 9.000056 4.499689 6.108491 26 C 5.261466 2.376907 3.625450 2.355150 3.032576 27 C 6.423566 3.626473 2.347800 2.643858 3.670734 28 C 7.592380 4.081050 1.341955 4.029755 4.695450 29 C 7.833952 3.618052 2.350530 4.942726 5.176546 30 C 6.917100 2.344368 3.608288 4.794485 4.743185 31 C 5.596703 1.356071 4.067210 3.683607 3.709828 32 H 7.954279 6.967474 6.899092 4.785022 3.122804 33 H 6.805606 3.486271 4.993080 4.257192 2.137746 34 H 4.132659 4.786501 5.737792 0.975652 3.188605 35 H 2.838793 2.285958 6.226518 3.355552 4.123817 36 H 2.450924 7.239300 10.615440 6.058728 6.829385 37 H 4.426879 8.731074 11.375596 6.594140 7.267552 38 H 6.775035 10.816716 12.700934 8.005905 8.782211 39 H 7.122251 9.768103 9.788080 5.827865 7.466583 40 H 4.922788 7.383780 7.992928 3.651829 5.615004 41 H 6.564187 4.514709 2.591989 2.242776 3.770300 42 H 8.867645 4.506202 2.593014 5.986459 6.146331 43 H 7.354625 2.554323 4.508660 5.764023 5.476170 44 H 4.164303 2.314245 6.132166 3.359784 2.074627 45 H 3.481108 3.835660 6.773971 2.735912 2.038921 46 H 4.215613 4.653038 5.478075 2.613221 5.170096 47 H 3.470071 4.394506 6.577950 3.936960 5.960058 48 H 4.611217 3.475400 4.884446 3.350822 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409206 6.406662 0.000000 9 N 9.158923 11.224311 7.634765 0.000000 10 C 1.321493 1.358091 5.699097 9.908398 0.000000 11 C 2.204736 1.319930 5.655031 11.321297 2.084722 12 C 2.427756 3.601762 3.378366 10.062855 3.467303 13 C 3.305711 4.411513 2.978560 10.030033 4.294135 14 C 4.601688 5.898795 2.479990 10.056641 5.722393 15 C 5.736605 6.932296 3.173275 10.363452 6.779836 16 C 4.681177 6.415654 1.303872 8.895480 5.954644 17 C 5.979712 8.013048 2.306442 7.761698 7.296517 18 C 5.196127 7.335226 1.378391 6.864399 6.497908 19 C 8.220276 10.347225 6.488970 1.162684 9.055898 20 C 5.585043 7.826863 2.462587 5.394848 6.797294 21 C 6.485860 8.745976 3.731879 4.832666 7.653276 22 C 7.216296 9.466103 4.877220 3.510043 8.270851 23 C 7.159010 9.356825 5.091051 2.592506 8.116380 24 C 6.348162 8.498184 4.251778 3.513082 7.307225 25 C 5.511269 7.695686 2.870735 4.835946 6.608216 26 C 4.061640 4.396075 4.436532 11.371203 4.692272 27 C 4.445005 4.492913 5.196915 11.546144 4.820960 28 C 5.540767 5.088468 6.546516 12.862525 5.686706 29 C 6.233795 5.569519 7.218165 13.948925 6.370595 30 C 5.967477 5.487221 6.696534 13.814738 6.273235 31 C 4.950140 4.922771 5.370145 12.591617 5.485170 32 H 2.100013 2.149920 6.310255 9.592470 1.081600 33 H 3.233526 2.147043 6.159782 12.272518 3.144870 34 H 3.195935 4.960895 1.948205 8.181631 4.320568 35 H 5.083250 6.149408 3.323126 10.952240 6.148006 36 H 6.845883 8.901797 3.349730 7.715264 8.146572 37 H 6.841809 9.064206 4.071619 5.636330 8.036726 38 H 8.041120 10.273514 5.836195 3.489286 9.063545 39 H 6.622125 8.649380 4.892459 3.495360 7.458058 40 H 5.113583 7.185466 2.522717 5.651198 6.186880 41 H 4.224862 4.530431 4.941353 10.740952 4.604357 42 H 7.184548 6.300252 8.291609 14.951845 7.201569 43 H 6.762871 6.169269 7.455339 14.724569 7.046102 44 H 3.255140 3.966814 4.099969 10.999731 4.117017 45 H 2.502612 4.183026 2.764897 9.243794 3.735768 46 H 5.630405 6.945449 2.992438 9.638446 6.652172 47 H 6.629850 7.923924 3.467630 10.533782 7.737184 48 H 6.094500 6.953717 4.181374 11.328573 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447447 2.969357 2.523794 1.504031 2.481515 17 C 7.206097 4.787709 4.820759 3.915364 4.675139 18 C 6.660405 4.388103 4.276861 3.672043 4.348349 19 C 10.358168 8.983861 8.944987 8.925042 9.262464 20 C 7.370168 5.371394 5.292236 4.935460 5.478757 21 C 8.355643 6.411083 6.535343 6.147801 6.770606 22 C 9.234062 7.494138 7.604148 7.346409 7.885149 23 C 9.239048 7.691965 7.643397 7.547168 7.933279 24 C 8.355020 6.849483 6.613072 6.601597 6.869294 25 C 7.379493 5.649056 5.356421 5.239244 5.559551 26 C 3.316250 2.517183 1.524913 2.537656 2.999820 27 C 3.716689 3.582795 2.533334 3.623906 3.667924 28 C 4.391822 4.724889 3.809145 4.772099 4.662098 29 C 4.720395 5.084929 4.352898 5.125935 5.100759 30 C 4.405553 4.397897 3.851229 4.424035 4.641584 31 C 3.710743 3.113914 2.564684 3.126539 3.619521 32 H 3.128936 4.453168 5.221414 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332834 2.645470 1.924003 2.496191 3.096280 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126076 5.746104 5.880049 4.951643 5.674289 37 H 8.595749 6.557818 6.822925 6.312853 7.049849 38 H 10.069779 8.353944 8.565236 8.278076 8.865378 39 H 8.606163 7.310098 6.956978 7.078419 7.210540 40 H 6.832057 5.162996 4.640565 4.613820 4.785036 41 H 3.981559 3.819017 2.722644 3.864015 3.820951 42 H 5.553791 6.132876 5.436723 6.177138 6.065354 43 H 5.064015 5.079076 4.700319 5.098261 5.354075 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722973 3.030869 2.503319 3.718857 1.402549 22 C 5.979247 4.408028 3.774829 2.452903 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802350 24 C 5.543670 4.943058 3.763991 2.454113 2.424421 25 C 4.159894 3.762589 2.486173 3.720730 1.401893 26 C 3.865470 6.248568 5.763376 10.314052 6.775111 27 C 4.875676 7.243434 6.564564 10.553806 7.385979 28 C 6.130566 8.535672 7.917334 11.890654 8.766156 29 C 6.579041 8.991060 8.560672 12.937357 9.560425 30 C 5.872799 8.217205 7.969609 12.752478 9.104711 31 C 4.530560 6.854915 6.616142 11.508978 7.774887 32 H 6.732518 7.881504 6.995817 8.833132 7.081981 33 H 5.738243 7.638323 7.222414 11.280741 8.078415 34 H 2.456343 4.208239 3.193654 7.119450 3.801506 35 H 2.118839 4.260535 4.331868 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606814 2.938858 37 H 4.829096 2.744593 2.729525 4.584514 2.162162 38 H 6.867998 5.073083 4.649780 2.672765 3.408477 39 H 6.186006 5.882188 4.633842 2.675366 3.408082 40 H 3.779257 4.031219 2.684855 4.595675 2.150788 41 H 4.893434 7.143100 6.287794 9.791641 6.922747 42 H 7.643647 10.057949 9.637379 13.955932 10.631109 43 H 6.516696 8.774826 8.669030 13.644155 9.878810 44 H 3.395147 5.153374 5.022547 9.905015 6.144472 45 H 2.546483 3.916795 3.536384 8.150680 4.488622 46 H 2.767613 4.804076 4.193191 8.574694 5.087848 47 H 2.691682 4.484075 4.393338 9.424758 5.576534 48 H 3.436137 5.708145 5.405113 10.243413 6.527933 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045140 9.089742 9.051075 7.944752 6.731755 27 C 8.715152 9.626741 9.389009 8.169844 7.082008 28 C 10.098559 11.010805 10.749377 9.508530 8.444367 29 C 10.856279 11.868258 11.733481 10.547268 9.401754 30 C 10.335036 11.446588 11.474311 10.382452 9.148593 31 C 8.979835 10.114786 10.203104 9.163133 7.898172 32 H 7.841818 8.290677 8.035513 7.286006 6.779443 33 H 9.094852 10.055956 10.113111 9.207912 8.153723 34 H 5.126639 6.019108 5.867294 4.751554 3.563616 35 H 6.803737 8.074427 8.405832 7.547948 6.172320 36 H 2.933473 4.253045 5.274659 5.284449 4.287810 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156595 1.084804 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269444 9.066411 8.697489 7.426851 6.440287 42 H 11.933874 12.934992 12.771597 11.564889 10.440967 43 H 11.062554 12.226347 12.337339 11.291438 10.024912 44 H 7.106661 8.266961 8.584612 7.808153 6.570852 45 H 5.425591 6.531691 6.839281 6.122452 4.929029 46 H 6.445984 7.431458 7.308717 6.148448 4.918955 47 H 6.776855 7.930186 8.081786 7.112787 5.802203 48 H 7.834091 8.936225 8.936446 7.821900 6.540016 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665719 6.508006 7.280129 7.282968 33 H 3.139219 3.621663 4.036806 4.063080 3.627600 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302258 8.319310 9.606207 10.030538 9.211751 37 H 8.342907 9.153856 10.523896 11.167583 10.521986 38 H 10.066880 10.649205 12.035383 12.863349 12.395644 39 H 8.171887 8.212930 9.498095 10.629496 10.606093 40 H 5.914392 6.148766 7.488455 8.494800 8.333441 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323265 3.655693 4.738548 5.443705 5.226119 47 H 4.009955 4.730028 5.643919 5.965030 5.411110 48 H 2.667389 3.193271 3.931820 4.240537 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951175 4.913303 0.000000 35 H 2.828817 7.122947 4.811886 3.496324 0.000000 36 H 7.851835 8.679555 8.565724 5.249575 5.203898 37 H 9.143927 8.289983 9.273631 5.652653 6.815319 38 H 11.048063 9.038362 10.897451 7.041311 8.943662 39 H 9.463303 7.351581 9.479793 5.038499 8.087404 40 H 7.142065 6.430408 7.563280 2.781847 5.629945 41 H 3.369128 5.308143 4.159719 3.167094 4.521331 42 H 3.390762 8.069717 4.830285 6.932729 6.061383 43 H 2.135737 8.075733 4.155197 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635792 2.575764 45 H 4.102272 4.582244 3.800278 2.549817 3.015032 46 H 4.249161 7.395445 6.230512 2.672562 3.062344 47 H 4.431902 8.581354 6.845222 3.908538 2.517635 48 H 3.069273 7.893228 5.738729 3.764927 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316964 0.000000 38 H 4.715529 2.459454 0.000000 39 H 6.298289 4.957897 4.302202 0.000000 40 H 4.757956 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819100 10.110495 7.368286 5.462739 42 H 11.093419 12.250881 13.935323 11.605987 9.513792 43 H 9.719748 11.166030 13.144051 11.567532 9.251529 44 H 6.045263 7.113604 9.073876 8.325010 6.127905 45 H 4.822910 5.519226 7.348714 6.698110 4.618124 46 H 5.815407 6.883752 8.458293 6.373368 4.036110 47 H 5.374396 6.967065 8.861955 7.529240 5.141391 48 H 6.704205 8.114514 9.926688 8.087073 5.700471 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496663 6.399373 6.061006 4.768274 4.400705 47 H 4.899458 6.879767 5.990690 4.923653 4.818292 48 H 3.557227 5.138035 4.550288 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823341515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000021 -0.000019 0.000025 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2250 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1638 132. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000000979 -0.000000816 2 9 0.000000016 -0.000000205 -0.000000213 3 9 0.000000947 0.000001282 0.000000533 4 8 0.000000235 0.000000353 0.000000100 5 7 -0.000000599 0.000000276 0.000000440 6 7 -0.000000622 0.000000360 0.000000715 7 7 -0.000000861 0.000000687 0.000001082 8 7 0.000000066 -0.000000343 -0.000000327 9 7 -0.000000385 -0.000000054 0.000000052 10 6 -0.000000854 0.000000612 0.000001050 11 6 -0.000000541 0.000000478 0.000000826 12 6 -0.000000470 -0.000000181 0.000000195 13 6 0.000000188 0.000000259 -0.000000012 14 6 0.000000223 -0.000000369 -0.000000268 15 6 0.000000814 -0.000000122 -0.000000513 16 6 -0.000000060 -0.000000459 -0.000000518 17 6 -0.000000339 -0.000000917 -0.000000680 18 6 -0.000000109 -0.000000638 -0.000000546 19 6 -0.000000065 -0.000000299 0.000000198 20 6 -0.000000131 -0.000000527 -0.000000217 21 6 -0.000000481 -0.000000713 -0.000000420 22 6 -0.000000502 -0.000000599 -0.000000293 23 6 -0.000000347 -0.000000239 -0.000000115 24 6 -0.000000005 -0.000000036 -0.000000172 25 6 0.000000094 -0.000000180 -0.000000182 26 6 0.000000298 0.000000307 0.000000127 27 6 0.000000576 0.000000698 0.000000247 28 6 0.000000705 0.000000875 0.000000451 29 6 0.000000639 0.000000783 0.000000246 30 6 0.000000435 0.000000369 0.000000065 31 6 0.000000210 0.000000180 0.000000069 32 1 -0.000000962 0.000000804 0.000001219 33 1 -0.000000593 0.000000397 0.000000664 34 1 0.000000139 0.000000155 0.000000088 35 1 0.000000158 -0.000000440 -0.000000479 36 1 -0.000000340 -0.000001253 -0.000000836 37 1 -0.000000620 -0.000000989 -0.000000531 38 1 -0.000000687 -0.000000826 -0.000000280 39 1 0.000000232 0.000000206 0.000000087 40 1 0.000000253 0.000000038 -0.000000128 41 1 0.000000599 0.000000834 0.000000370 42 1 0.000000786 0.000000926 0.000000349 43 1 0.000000341 0.000000244 -0.000000001 44 1 -0.000000476 -0.000000214 0.000000079 45 1 -0.000000519 -0.000000227 0.000000120 46 1 0.000000845 0.000000062 -0.000000471 47 1 0.000000861 -0.000000385 -0.000000834 48 1 0.000000912 0.000000009 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000052 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 83 DE= 5.00D-11 DEPred=-2.34D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00242 0.00290 0.00307 0.00346 0.00767 Eigenvalues --- 0.00962 0.01113 0.01310 0.01453 0.01622 Eigenvalues --- 0.01796 0.01875 0.02004 0.02051 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02190 0.02203 0.02205 0.02223 0.02230 Eigenvalues --- 0.02235 0.02255 0.02263 0.02293 0.02309 Eigenvalues --- 0.02362 0.02483 0.02534 0.03127 0.04153 Eigenvalues --- 0.04338 0.04614 0.04865 0.05104 0.05398 Eigenvalues --- 0.05520 0.05617 0.05982 0.06494 0.06584 Eigenvalues --- 0.07118 0.08237 0.08455 0.09496 0.12715 Eigenvalues --- 0.14908 0.15405 0.15783 0.15912 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16013 0.16024 0.16194 0.16882 0.17967 Eigenvalues --- 0.19023 0.19168 0.20697 0.21854 0.22047 Eigenvalues --- 0.22449 0.22966 0.23227 0.23473 0.23675 Eigenvalues --- 0.24057 0.24559 0.24791 0.24974 0.24996 Eigenvalues --- 0.25009 0.25185 0.25771 0.25830 0.26473 Eigenvalues --- 0.27185 0.28931 0.29349 0.29839 0.30160 Eigenvalues --- 0.32147 0.33471 0.34143 0.34440 0.34495 Eigenvalues --- 0.34580 0.34703 0.34766 0.34810 0.35363 Eigenvalues --- 0.35417 0.35442 0.35466 0.35477 0.35584 Eigenvalues --- 0.35669 0.35925 0.35966 0.36217 0.36562 Eigenvalues --- 0.38067 0.39698 0.41124 0.42167 0.42359 Eigenvalues --- 0.42979 0.43262 0.45403 0.45698 0.46252 Eigenvalues --- 0.46637 0.46804 0.46870 0.47195 0.47684 Eigenvalues --- 0.47868 0.48108 0.49301 0.51294 0.52204 Eigenvalues --- 0.52706 0.53432 0.54103 0.56040 0.59074 Eigenvalues --- 0.63599 0.66117 1.26877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.02402461D-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= 2.41983790D-03 Quartic linear search produced a step of -0.84979. Iteration 1 RMS(Cart)= 0.00004454 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 -0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 -0.00000 0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 -0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R34 2.64919 0.00000 -0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 -0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 -0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 -0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 -0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 -0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 -0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 -0.00000 0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 -0.00000 0.00000 2.13888 A41 2.16265 -0.00000 -0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 -0.00000 -0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 -0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 -0.00000 0.00000 -0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 0.00000 2.07363 A51 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 -0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 -0.00000 0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 0.00000 2.10098 A56 2.09052 -0.00000 -0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 -0.00000 0.00000 2.09464 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D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D121 3.13892 0.00000 -0.00000 0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.553297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961552 7.975972 6.687835 2 9 0 -2.023076 10.801306 2.789511 3 9 0 2.366683 9.389058 -0.064354 4 8 0 1.086731 8.436999 4.451646 5 7 0 1.114464 11.198084 5.101789 6 7 0 2.091486 10.926248 5.993002 7 7 0 2.730193 12.591055 4.598074 8 7 0 -0.482869 7.381287 6.490171 9 7 0 3.758070 4.204100 11.986491 10 6 0 3.034028 11.786249 5.648970 11 6 0 1.514387 12.187888 4.279502 12 6 0 -0.113719 10.439114 5.102064 13 6 0 -0.055710 9.197589 4.168442 14 6 0 -1.347729 8.334934 4.370520 15 6 0 -1.352024 7.106935 3.450615 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180342 7.281637 8.048481 18 6 0 -0.859626 7.036329 7.770413 19 6 0 2.978125 4.688847 11.273373 20 6 0 0.127340 6.443664 8.683990 21 6 0 -0.105067 6.381624 10.065757 22 6 0 0.823515 5.805768 10.917171 23 6 0 2.016627 5.283151 10.397746 24 6 0 2.264216 5.348843 9.020062 25 6 0 1.326455 5.924072 8.176595 26 6 0 0.056270 9.652059 2.717140 27 6 0 1.174315 9.306650 1.956446 28 6 0 1.280409 9.737411 0.642401 29 6 0 0.304996 10.513590 0.034951 30 6 0 -0.814915 10.866131 0.781476 31 6 0 -0.918333 10.434427 2.093902 32 1 0 3.973728 11.838111 6.182010 33 1 0 0.894714 12.578364 3.484230 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212215 8.961749 4.133335 36 1 0 -2.730393 7.073635 8.954857 37 1 0 -1.012201 6.804209 10.485765 38 1 0 0.637327 5.764894 11.985035 39 1 0 3.188284 4.946538 8.618753 40 1 0 1.513908 5.969461 7.109680 41 1 0 1.956510 8.704836 2.401819 42 1 0 0.423444 10.832039 -0.994594 43 1 0 -1.610090 11.470829 0.359337 44 1 0 -0.937217 11.094418 4.812067 45 1 0 -0.271819 10.114800 6.132281 46 1 0 -0.462520 6.499241 3.630772 47 1 0 -2.238520 6.494178 3.634457 48 1 0 -1.357597 7.412353 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905118 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432445 3.917680 5.615127 2.836732 0.000000 6 N 5.892378 5.216090 6.255417 3.095427 1.350085 7 N 7.619846 5.391444 5.667730 4.469742 2.191957 8 N 2.556675 5.269122 7.423805 2.780963 4.364289 9 N 9.351797 12.709415 13.192521 9.045849 10.163838 10 C 7.179445 5.892446 6.231688 4.055000 2.080882 11 C 6.601086 4.081217 5.237264 3.779112 1.347518 12 C 4.085571 3.020716 5.826396 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006439 5.880149 2.437949 3.846398 15 C 3.718252 3.812577 5.602845 2.952738 5.054447 16 C 1.739513 4.226187 7.166574 2.939954 4.253719 17 C 1.715735 6.330053 9.535971 4.994583 5.905700 18 C 2.544208 6.351224 8.793633 4.094435 5.323419 19 C 8.192198 11.590948 12.288608 8.010117 9.161433 20 C 3.984200 7.639254 9.498606 4.775620 6.034160 21 C 4.702320 8.726747 10.852343 6.096162 7.023285 22 C 6.076496 9.955769 11.653979 6.985390 7.936019 23 C 6.767347 10.230077 11.244400 6.794672 7.990462 24 C 6.296804 9.323625 9.942859 5.638582 7.133612 25 C 4.981336 8.001715 9.000080 4.499724 6.108566 26 C 5.261458 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670734 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743184 31 C 5.596693 1.356071 4.067210 3.683607 3.709827 32 H 7.954250 6.967473 6.899095 4.785026 3.122804 33 H 6.805577 3.486269 4.993077 4.257190 2.137746 34 H 4.132653 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285958 6.226515 3.355553 4.123820 36 H 2.450925 7.239290 10.615438 6.058722 6.829359 37 H 4.426881 8.731036 11.375558 6.594097 7.267465 38 H 6.775036 10.816693 12.700905 8.005876 8.782157 39 H 7.122247 9.768144 9.788123 5.827917 7.466699 40 H 4.922782 7.383824 7.992974 3.651900 5.615130 41 H 6.564184 4.514709 2.591989 2.242776 3.770300 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764024 5.476170 44 H 4.164270 2.314246 6.132168 3.359784 2.074628 45 H 3.481076 3.835662 6.773970 2.735911 2.038921 46 H 4.215629 4.653044 5.478083 2.613221 5.170097 47 H 3.470102 4.394508 6.577950 3.936960 5.960058 48 H 4.611235 3.475408 4.884443 3.350816 5.266374 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158968 11.224360 7.634765 0.000000 10 C 1.321493 1.358091 5.699112 9.908451 0.000000 11 C 2.204736 1.319930 5.655042 11.321337 2.084722 12 C 2.427756 3.601762 3.378376 10.062878 3.467303 13 C 3.305712 4.411514 2.978564 10.030043 4.294136 14 C 4.601691 5.898796 2.479989 10.056640 5.722395 15 C 5.736606 6.932297 3.173263 10.363432 6.779837 16 C 4.681176 6.415652 1.303872 8.895479 5.954643 17 C 5.979690 8.013026 2.306442 7.761695 7.296495 18 C 5.196125 7.335224 1.378391 6.864398 6.497907 19 C 8.220317 10.347269 6.488970 1.162684 9.055945 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485814 8.745930 3.731873 4.832666 7.653227 22 C 7.216267 9.466073 4.877216 3.510043 8.270820 23 C 7.159044 9.356860 5.091051 2.592506 8.116418 24 C 6.348257 8.498279 4.251782 3.513082 7.307329 25 C 5.511362 7.695775 2.870742 4.835946 6.608314 26 C 4.061642 4.396075 4.436534 11.371212 4.692274 27 C 4.445007 4.492914 5.196916 11.546151 4.820962 28 C 5.540768 5.088468 6.546517 12.862532 5.686708 29 C 6.233796 5.569519 7.218166 13.948933 6.370596 30 C 5.967478 5.487220 6.696536 13.814747 6.273235 31 C 4.950140 4.922770 5.370147 12.591627 5.485170 32 H 2.100013 2.149920 6.310270 9.592531 1.081600 33 H 3.233526 2.147043 6.159791 12.272553 3.144870 34 H 3.195946 4.960904 1.948208 8.181639 4.320579 35 H 5.083253 6.149410 3.323127 10.952242 6.148009 36 H 6.845855 8.901768 3.349730 7.715258 8.146543 37 H 6.841710 9.064105 4.071607 5.636332 8.036621 38 H 8.041057 10.273449 5.836189 3.489286 9.063476 39 H 6.622270 8.649528 4.892467 3.495359 7.458220 40 H 5.113737 7.185613 2.522730 5.651199 6.187040 41 H 4.224865 4.530433 4.941353 10.740959 4.604360 42 H 7.184549 6.300251 8.291610 14.951852 7.201570 43 H 6.762871 6.169267 7.455341 14.724579 7.046101 44 H 3.255140 3.966814 4.099976 10.999754 4.117017 45 H 2.502610 4.183026 2.764909 9.243818 3.735767 46 H 5.630406 6.945451 2.992420 9.638418 6.652174 47 H 6.629852 7.923925 3.467618 10.533757 7.737185 48 H 6.094499 6.953716 4.181363 11.328551 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969353 2.523793 1.504031 2.481515 17 C 7.206075 4.787689 4.820751 3.915364 4.675148 18 C 6.660402 4.388099 4.276859 3.672042 4.348344 19 C 10.358203 8.983882 8.944996 8.925040 9.262445 20 C 7.370177 5.371399 5.292238 4.935458 5.478746 21 C 8.355602 6.411050 6.535321 6.147792 6.770605 22 C 9.234036 7.494117 7.604133 7.346402 7.885143 23 C 9.239077 7.691982 7.643404 7.547166 7.933261 24 C 8.355099 6.849536 6.613102 6.601600 6.869267 25 C 7.379569 5.649111 5.356453 5.239248 5.559524 26 C 3.316249 2.517184 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391820 4.724889 3.809145 4.772099 4.662100 29 C 4.720394 5.084929 4.352898 5.125935 5.100762 30 C 4.405551 4.397897 3.851229 4.424036 4.641588 31 C 3.710741 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623568 7.629429 33 H 1.081168 2.865434 3.577861 4.880651 5.914854 34 H 4.332841 2.645475 1.924004 2.496189 3.096270 35 H 4.931217 2.743124 2.169647 1.093842 2.155545 36 H 8.126050 5.746081 5.880041 4.951644 5.674301 37 H 8.595659 6.557747 6.822882 6.312838 7.049856 38 H 10.069723 8.353903 8.565210 8.278066 8.865378 39 H 8.606287 7.310179 6.957025 7.078427 7.210504 40 H 6.832185 5.163090 4.640625 4.613830 4.784995 41 H 3.981559 3.819017 2.722644 3.864015 3.820950 42 H 5.553789 6.132876 5.436723 6.177138 6.065358 43 H 5.064013 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057204 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829179 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763374 10.314059 6.775112 27 C 4.875676 7.243431 6.564563 10.553812 7.385979 28 C 6.130566 8.535669 7.917332 11.890660 8.766155 29 C 6.579040 8.991056 8.560670 12.937364 9.560425 30 C 5.872798 8.217199 7.969606 12.752486 9.104712 31 C 4.530558 6.854908 6.616139 11.508987 7.774888 32 H 6.732518 7.881482 6.995817 8.833186 7.081996 33 H 5.738239 7.638303 7.222411 11.280772 8.078422 34 H 2.456342 4.208233 3.193652 7.119457 3.801507 35 H 2.118839 4.260536 4.331868 9.807011 5.702871 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584515 2.162161 38 H 6.867993 5.073088 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287793 9.791646 6.922747 42 H 7.643646 10.057945 9.637377 13.955938 10.631110 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395141 5.153352 5.022541 9.905035 6.144475 45 H 2.546480 3.916771 3.536379 8.150701 4.488628 46 H 2.767612 4.804083 4.193183 8.574667 5.087831 47 H 2.691685 4.484093 4.393337 9.424736 5.576525 48 H 3.436137 5.708154 5.405108 10.243392 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045119 9.089727 9.051080 7.944779 6.731783 27 C 8.715131 9.626725 9.389013 8.169870 7.082035 28 C 10.098539 11.010789 10.749381 9.508554 8.444392 29 C 10.856260 11.868242 11.733486 10.547293 9.401778 30 C 10.335017 11.446574 11.474317 10.382476 9.148617 31 C 8.979816 10.114772 10.203111 9.163159 7.898198 32 H 7.841767 8.290643 8.035557 7.286122 6.779549 33 H 9.094814 10.055930 10.113136 9.207982 8.153790 34 H 5.126618 6.019092 5.867299 4.751583 3.563651 35 H 6.803731 8.074424 8.405834 7.547955 6.172328 36 H 2.933482 4.253049 5.274653 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269423 9.066394 8.697493 7.426878 6.440315 42 H 11.933854 12.934976 12.771601 11.564913 10.440990 43 H 11.062536 12.226333 12.337345 11.291462 10.024936 44 H 7.106628 8.266940 8.584627 7.808203 6.570901 45 H 5.425555 6.531669 6.839299 6.122508 4.929088 46 H 6.445978 7.431447 7.308692 6.148410 4.918918 47 H 6.776866 7.930189 8.081766 7.112747 5.802162 48 H 7.834087 8.936217 8.936427 7.821873 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665722 6.508009 7.280130 7.282968 33 H 3.139216 3.621659 4.036802 4.063076 3.627596 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040593 4.998669 5.053841 4.100497 36 H 7.302251 8.319306 9.606204 10.030534 9.211745 37 H 8.342866 9.153816 10.523856 11.167544 10.521947 38 H 10.066854 10.649177 12.035355 12.863323 12.395618 39 H 8.171932 8.212976 9.498139 10.629538 10.606135 40 H 5.914444 6.148819 7.488503 8.494845 8.333485 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913802 4.970039 4.038903 45 H 3.461930 4.492439 5.717571 6.137523 5.430522 46 H 3.323271 3.655700 4.738556 5.443713 5.226127 47 H 4.009956 4.730028 5.643919 5.965031 5.411111 48 H 2.667389 3.193268 3.931819 4.240540 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951187 4.913307 0.000000 35 H 2.828816 7.122951 4.811886 3.496324 0.000000 36 H 7.851827 8.679525 8.565699 5.249569 5.203899 37 H 9.143887 8.289872 9.273547 5.652614 6.815306 38 H 11.048037 9.038287 10.897398 7.041286 8.943655 39 H 9.463346 7.351763 9.479902 5.038547 8.087416 40 H 7.142112 6.430579 7.563392 2.781920 5.629958 41 H 3.369128 5.308147 4.159717 3.167092 4.521330 42 H 3.390762 8.069718 4.830281 6.932728 6.061381 43 H 2.135737 8.075732 4.155194 6.558952 4.571772 44 H 2.797206 5.152399 2.705775 3.635796 2.575766 45 H 4.102273 4.582243 3.800278 2.549822 3.015037 46 H 4.249168 7.395448 6.230514 2.672550 3.062344 47 H 4.431904 8.581357 6.845220 3.908531 2.517634 48 H 3.069278 7.893227 5.738727 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.715540 2.459456 0.000000 39 H 6.298274 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819060 10.110466 7.368333 5.462796 42 H 11.093415 12.250842 13.935296 11.606028 9.513834 43 H 9.719741 11.165992 13.144026 11.567572 9.251571 44 H 6.045237 7.113534 9.073835 8.325085 6.127987 45 H 4.822884 5.519149 7.348671 6.698193 4.618222 46 H 5.815415 6.883755 8.458288 6.373320 4.036055 47 H 5.374418 6.967095 8.861970 7.529184 5.141325 48 H 6.704216 8.114517 9.926684 8.087039 5.700436 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460163 5.969719 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399382 6.061015 4.768275 4.400703 47 H 4.899458 6.879768 5.990692 4.923653 4.818293 48 H 3.557221 5.138038 4.550295 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820016363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000017 0.000016 -0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1118. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000178 -0.000001012 -0.000000766 2 9 0.000000001 -0.000000199 -0.000000173 3 9 0.000000945 0.000001274 0.000000551 4 8 0.000000239 0.000000301 0.000000155 5 7 -0.000000585 0.000000231 0.000000600 6 7 -0.000000719 0.000000371 0.000000643 7 7 -0.000000760 0.000000705 0.000001103 8 7 0.000000043 -0.000000354 -0.000000322 9 7 -0.000000324 -0.000000076 0.000000103 10 6 -0.000000827 0.000000636 0.000001029 11 6 -0.000000670 0.000000410 0.000000763 12 6 -0.000000343 -0.000000055 0.000000165 13 6 0.000000096 0.000000087 0.000000006 14 6 0.000000283 -0.000000245 -0.000000410 15 6 0.000000735 -0.000000150 -0.000000560 16 6 0.000000138 -0.000000524 -0.000000445 17 6 -0.000000219 -0.000000932 -0.000000659 18 6 -0.000000107 -0.000000623 -0.000000522 19 6 -0.000000221 -0.000000214 0.000000070 20 6 -0.000000186 -0.000000488 -0.000000301 21 6 -0.000000486 -0.000000801 -0.000000428 22 6 -0.000000527 -0.000000614 -0.000000280 23 6 -0.000000244 -0.000000292 -0.000000084 24 6 0.000000037 -0.000000039 -0.000000078 25 6 0.000000056 -0.000000052 -0.000000183 26 6 0.000000304 0.000000309 0.000000105 27 6 0.000000541 0.000000694 0.000000288 28 6 0.000000724 0.000000902 0.000000366 29 6 0.000000648 0.000000757 0.000000275 30 6 0.000000407 0.000000375 0.000000088 31 6 0.000000238 0.000000171 0.000000009 32 1 -0.000000963 0.000000789 0.000001228 33 1 -0.000000590 0.000000433 0.000000670 34 1 0.000000157 0.000000191 0.000000053 35 1 0.000000187 -0.000000400 -0.000000457 36 1 -0.000000372 -0.000001220 -0.000000851 37 1 -0.000000625 -0.000001044 -0.000000531 38 1 -0.000000694 -0.000000845 -0.000000309 39 1 0.000000226 0.000000241 0.000000086 40 1 0.000000271 0.000000044 -0.000000109 41 1 0.000000602 0.000000826 0.000000369 42 1 0.000000792 0.000000930 0.000000341 43 1 0.000000351 0.000000245 0.000000007 44 1 -0.000000493 -0.000000211 0.000000085 45 1 -0.000000540 -0.000000249 0.000000102 46 1 0.000000873 0.000000068 -0.000000459 47 1 0.000000875 -0.000000372 -0.000000820 48 1 0.000000906 0.000000019 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000016 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 84 DE= -9.82D-11 DEPred=-3.55D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00247 0.00255 0.00307 0.00334 0.00773 Eigenvalues --- 0.00962 0.01118 0.01335 0.01464 0.01623 Eigenvalues --- 0.01795 0.01875 0.02001 0.02052 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02191 0.02203 0.02206 0.02224 0.02230 Eigenvalues --- 0.02236 0.02255 0.02263 0.02293 0.02310 Eigenvalues --- 0.02362 0.02485 0.02538 0.03126 0.04153 Eigenvalues --- 0.04366 0.04612 0.04857 0.05105 0.05403 Eigenvalues --- 0.05517 0.05617 0.05982 0.06495 0.06585 Eigenvalues --- 0.07107 0.08254 0.08477 0.09532 0.12722 Eigenvalues --- 0.14778 0.15524 0.15790 0.15916 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16013 0.16025 0.16196 0.16825 0.17997 Eigenvalues --- 0.19022 0.19290 0.20709 0.21992 0.22054 Eigenvalues --- 0.22447 0.22968 0.23232 0.23502 0.23671 Eigenvalues --- 0.24073 0.24576 0.24803 0.24985 0.24996 Eigenvalues --- 0.25011 0.25219 0.25791 0.25828 0.26640 Eigenvalues --- 0.27186 0.28924 0.29348 0.29846 0.30184 Eigenvalues --- 0.32180 0.33473 0.34135 0.34444 0.34492 Eigenvalues --- 0.34580 0.34701 0.34775 0.34821 0.35362 Eigenvalues --- 0.35417 0.35443 0.35465 0.35481 0.35583 Eigenvalues --- 0.35671 0.35927 0.35965 0.36215 0.36564 Eigenvalues --- 0.38184 0.39766 0.41127 0.42146 0.42359 Eigenvalues --- 0.42985 0.43335 0.45404 0.45797 0.46235 Eigenvalues --- 0.46624 0.46803 0.46872 0.47234 0.47684 Eigenvalues --- 0.47870 0.48111 0.49334 0.51280 0.52255 Eigenvalues --- 0.52798 0.53427 0.54091 0.56103 0.59123 Eigenvalues --- 0.63635 0.66163 1.26853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.20601079D-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= 2.46851487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001856 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.908649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975963 6.687833 2 9 0 -2.023074 10.801311 2.789514 3 9 0 2.366678 9.389051 -0.064357 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114472 11.198076 5.101789 6 7 0 2.091493 10.926233 5.993001 7 7 0 2.730208 12.591040 4.598076 8 7 0 -0.482872 7.381290 6.490172 9 7 0 3.758079 4.204120 11.986494 10 6 0 3.034039 11.786230 5.648970 11 6 0 1.514400 12.187879 4.279504 12 6 0 -0.113715 10.439112 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334937 4.370521 15 6 0 -1.352037 7.106940 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180347 7.281630 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978132 4.688864 11.273375 20 6 0 0.127339 6.443667 8.683990 21 6 0 -0.105081 6.381598 10.065754 22 6 0 0.823503 5.805747 10.917169 23 6 0 2.016631 5.283163 10.397747 24 6 0 2.264233 5.348882 9.020067 25 6 0 1.326470 5.924106 8.176599 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174312 9.306645 1.956444 28 6 0 1.280405 9.737407 0.642399 29 6 0 0.304994 10.513590 0.034951 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973740 11.838087 6.182009 33 1 0 0.894727 12.578360 3.484233 34 1 0 0.938636 8.021951 5.322107 35 1 0 -2.212218 8.961757 4.133339 36 1 0 -2.730399 7.073625 8.954854 37 1 0 -1.012229 6.804157 10.485760 38 1 0 0.637304 5.764851 11.985029 39 1 0 3.188314 4.946603 8.618761 40 1 0 1.513933 5.969516 7.109688 41 1 0 1.956505 8.704829 2.401816 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610089 11.470835 0.359340 44 1 0 -0.937209 11.094420 4.812066 45 1 0 -0.271817 10.114798 6.132280 46 1 0 -0.462535 6.499242 3.630765 47 1 0 -2.238535 6.494186 3.634458 48 1 0 -1.357613 7.412361 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789462 0.000000 5 N 5.432455 3.917682 5.615127 2.836731 0.000000 6 N 5.892386 5.216091 6.255417 3.095426 1.350085 7 N 7.619856 5.391448 5.667729 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780962 4.364283 9 N 9.351798 12.709410 13.192517 9.045845 10.163820 10 C 7.179454 5.892449 6.231688 4.054998 2.080883 11 C 6.601097 4.081221 5.237264 3.779111 1.347518 12 C 4.085582 3.020716 5.826395 2.423343 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718246 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994584 5.905706 18 C 2.544208 6.351225 8.793633 4.094435 5.323417 19 C 8.192199 11.590944 12.288604 8.010113 9.161416 20 C 3.984201 7.639253 9.498605 4.775619 6.034153 21 C 4.702319 8.726754 10.852350 6.096170 7.023298 22 C 6.076496 9.955774 11.653985 6.985396 7.936026 23 C 6.767348 10.230073 11.244397 6.794668 7.990448 24 C 6.296805 9.323614 9.942848 5.638567 7.133577 25 C 4.981337 8.001704 9.000069 4.499708 6.108532 26 C 5.261461 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176546 30 C 6.917095 2.344368 3.608288 4.794485 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954258 6.967476 6.899095 4.785024 3.122805 33 H 6.805589 3.486273 4.993077 4.257190 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188609 35 H 2.838792 2.285957 6.226517 3.355553 4.123818 36 H 2.450925 7.239293 10.615439 6.058723 6.829365 37 H 4.426880 8.731051 11.375573 6.594114 7.267498 38 H 6.775036 10.816702 12.700916 8.005887 8.782176 39 H 7.122248 9.768127 9.788103 5.827895 7.466648 40 H 4.922785 7.383805 7.992954 3.651869 5.615075 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354619 2.554323 4.508660 5.764023 5.476172 44 H 4.164284 2.314246 6.132166 3.359784 2.074627 45 H 3.481086 3.835660 6.773970 2.735912 2.038921 46 H 4.215624 4.653040 5.478081 2.613222 5.170097 47 H 3.470090 4.394506 6.577953 3.936961 5.960059 48 H 4.611228 3.475402 4.884447 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158945 11.224333 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908422 0.000000 11 C 2.204736 1.319930 5.655037 11.321316 2.084722 12 C 2.427756 3.601762 3.378372 10.062867 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173269 10.363442 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979694 8.013031 2.306442 7.761697 7.296499 18 C 5.196122 7.335221 1.378391 6.864399 6.497903 19 C 8.220295 10.347245 6.488971 1.162684 9.055919 20 C 5.585045 7.826865 2.462587 5.394847 6.797296 21 C 6.485828 8.745944 3.731876 4.832666 7.653241 22 C 7.216274 9.466079 4.877218 3.510043 8.270826 23 C 7.159025 9.356839 5.091051 2.592506 8.116396 24 C 6.348213 8.498234 4.251781 3.513082 7.307280 25 C 5.511319 7.695733 2.870739 4.835946 6.608268 26 C 4.061642 4.396076 4.436533 11.371207 4.692274 27 C 4.445006 4.492914 5.196916 11.546147 4.820962 28 C 5.540768 5.088469 6.546516 12.862528 5.686709 29 C 6.233797 5.569521 7.218165 13.948928 6.370598 30 C 5.967479 5.487223 6.696535 13.814742 6.273238 31 C 4.950141 4.922774 5.370146 12.591622 5.485172 32 H 2.100013 2.149920 6.310261 9.592497 1.081600 33 H 3.233526 2.147043 6.159787 12.272535 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320572 35 H 5.083251 6.149410 3.323127 10.952241 6.148007 36 H 6.845860 8.901775 3.349730 7.715260 8.146549 37 H 6.841746 9.064142 4.071612 5.636331 8.036658 38 H 8.041078 10.273469 5.836191 3.489287 9.063498 39 H 6.622206 8.649462 4.892463 3.495360 7.458147 40 H 5.113669 7.185548 2.522724 5.651199 6.186969 41 H 4.224864 4.530431 4.941353 10.740954 4.604359 42 H 7.184550 6.300254 8.291610 14.951848 7.201572 43 H 6.762873 6.169272 7.455340 14.724574 7.046105 44 H 3.255140 3.966814 4.099974 10.999744 4.117017 45 H 2.502611 4.183026 2.764904 9.243808 3.735767 46 H 5.630406 6.945451 2.992428 9.638432 6.652174 47 H 6.629851 7.923925 3.467623 10.533769 7.737185 48 H 6.094500 6.953718 4.181368 11.328562 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206081 4.787695 4.820753 3.915364 4.675146 18 C 6.660400 4.388099 4.276859 3.672042 4.348347 19 C 10.358184 8.983872 8.944992 8.925041 9.262455 20 C 7.370170 5.371395 5.292236 4.935459 5.478752 21 C 8.355615 6.411062 6.535329 6.147796 6.770606 22 C 9.234043 7.494124 7.604138 7.346405 7.885146 23 C 9.239061 7.691973 7.643401 7.547167 7.933270 24 C 8.355062 6.849513 6.613089 6.601599 6.869279 25 C 7.379534 5.649087 5.356438 5.239246 5.559536 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720396 5.084929 4.352897 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424035 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332837 2.645473 1.924004 2.496190 3.096275 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126057 5.746088 5.880043 4.951644 5.674298 37 H 8.595693 6.557775 6.822899 6.312844 7.049854 38 H 10.069742 8.353919 8.565220 8.278070 8.865379 39 H 8.606232 7.310145 6.957005 7.078424 7.210520 40 H 6.832129 5.163050 4.640599 4.613826 4.785013 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553791 6.132876 5.436723 6.177139 6.065357 43 H 5.064017 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314055 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130566 8.535670 7.917332 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854911 6.616140 11.508982 7.774887 32 H 6.732516 7.881485 6.995811 8.833156 7.081983 33 H 5.738242 7.638309 7.222411 11.280756 8.078416 34 H 2.456342 4.208235 3.193652 7.119453 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744598 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675366 3.408082 40 H 3.779261 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643646 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878809 44 H 3.395144 5.153361 5.022543 9.905027 6.144474 45 H 2.546480 3.916778 3.536380 8.150692 4.488625 46 H 2.767613 4.804082 4.193188 8.574680 5.087840 47 H 2.691684 4.484087 4.393339 9.424747 5.576530 48 H 3.436137 5.708151 5.405111 10.243402 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045127 9.089732 9.051077 7.944767 6.731770 27 C 8.715139 9.626730 9.389010 8.169858 7.082023 28 C 10.098546 11.010794 10.749378 9.508543 8.444380 29 C 10.856267 11.868248 11.733483 10.547281 9.401767 30 C 10.335024 11.446579 11.474314 10.382465 9.148606 31 C 8.979824 10.114777 10.203107 9.163147 7.898187 32 H 7.841781 8.290649 8.035531 7.286067 6.779499 33 H 9.094827 10.055938 10.113122 9.207950 8.153759 34 H 5.126626 6.019098 5.867296 4.751570 3.563636 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933478 4.253047 5.274655 5.284442 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269431 9.066400 8.697490 7.426865 6.440302 42 H 11.933862 12.934982 12.771598 11.564902 10.440979 43 H 11.062543 12.226338 12.337342 11.291451 10.024925 44 H 7.106642 8.266949 8.584621 7.808182 6.570880 45 H 5.425569 6.531677 6.839291 6.122485 4.929063 46 H 6.445982 7.431453 7.308704 6.148428 4.918935 47 H 6.776863 7.930189 8.081776 7.112765 5.802181 48 H 7.834090 8.936221 8.936436 7.821886 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280132 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342882 9.153832 10.523872 11.167560 10.521963 38 H 10.066864 10.649188 12.035366 12.863333 12.395628 39 H 8.171912 8.212955 9.498119 10.629519 10.606117 40 H 5.914421 6.148796 7.488482 8.494825 8.333466 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738553 5.443710 5.226123 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951180 4.913305 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851830 8.679530 8.565706 5.249570 5.203898 37 H 9.143903 8.289911 9.273580 5.652629 6.815311 38 H 11.048047 9.038310 10.897417 7.041295 8.943658 39 H 9.463327 7.351681 9.479854 5.038526 8.087411 40 H 7.142092 6.430503 7.563343 2.781889 5.629952 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069720 4.830283 6.932728 6.061383 43 H 2.135737 8.075736 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249165 7.395448 6.230514 2.672557 3.062344 47 H 4.431903 8.581356 6.845222 3.908535 2.517634 48 H 3.069275 7.893229 5.738730 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298280 4.957897 4.302202 0.000000 40 H 4.757945 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819075 10.110477 7.368312 5.462771 42 H 11.093417 12.250858 13.935306 11.606010 9.513816 43 H 9.719743 11.166007 13.144036 11.567554 9.251553 44 H 6.045246 7.113564 9.073852 8.325054 6.127953 45 H 4.822891 5.519180 7.348688 6.698159 4.618181 46 H 5.815414 6.883755 8.458292 6.373342 4.036079 47 H 5.374411 6.967084 8.861965 7.529209 5.141354 48 H 6.704213 8.114517 9.926686 8.087055 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496668 6.399378 6.061010 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923653 4.818291 48 H 3.557226 5.138037 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822404229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000005 -0.000007 0.000009 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2826 406. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 -0.000001001 -0.000000791 2 9 0.000000015 -0.000000207 -0.000000196 3 9 0.000000948 0.000001273 0.000000541 4 8 0.000000232 0.000000337 0.000000101 5 7 -0.000000593 0.000000259 0.000000462 6 7 -0.000000659 0.000000305 0.000000807 7 7 -0.000000874 0.000000649 0.000001091 8 7 0.000000099 -0.000000319 -0.000000458 9 7 -0.000000371 -0.000000052 0.000000061 10 6 -0.000000843 0.000000693 0.000000951 11 6 -0.000000544 0.000000533 0.000000772 12 6 -0.000000449 -0.000000109 0.000000180 13 6 0.000000119 0.000000080 0.000000005 14 6 0.000000237 -0.000000331 -0.000000298 15 6 0.000000750 -0.000000091 -0.000000540 16 6 -0.000000042 -0.000000389 -0.000000535 17 6 -0.000000376 -0.000000920 -0.000000719 18 6 -0.000000159 -0.000000648 -0.000000355 19 6 -0.000000099 -0.000000287 0.000000180 20 6 -0.000000131 -0.000000523 -0.000000300 21 6 -0.000000468 -0.000000733 -0.000000360 22 6 -0.000000526 -0.000000618 -0.000000261 23 6 -0.000000325 -0.000000242 -0.000000167 24 6 0.000000030 -0.000000030 -0.000000123 25 6 0.000000113 -0.000000176 -0.000000167 26 6 0.000000299 0.000000332 0.000000107 27 6 0.000000565 0.000000697 0.000000262 28 6 0.000000706 0.000000904 0.000000393 29 6 0.000000648 0.000000766 0.000000268 30 6 0.000000421 0.000000375 0.000000084 31 6 0.000000220 0.000000184 0.000000017 32 1 -0.000000970 0.000000778 0.000001227 33 1 -0.000000572 0.000000393 0.000000696 34 1 0.000000144 0.000000155 0.000000091 35 1 0.000000196 -0.000000440 -0.000000470 36 1 -0.000000362 -0.000001250 -0.000000835 37 1 -0.000000633 -0.000001008 -0.000000516 38 1 -0.000000683 -0.000000830 -0.000000289 39 1 0.000000223 0.000000216 0.000000093 40 1 0.000000270 0.000000041 -0.000000147 41 1 0.000000597 0.000000824 0.000000368 42 1 0.000000787 0.000000925 0.000000346 43 1 0.000000350 0.000000240 0.000000004 44 1 -0.000000485 -0.000000218 0.000000096 45 1 -0.000000522 -0.000000229 0.000000126 46 1 0.000000887 0.000000050 -0.000000455 47 1 0.000000893 -0.000000366 -0.000000831 48 1 0.000000913 0.000000010 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000037 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 85 DE= 2.96D-11 DEPred=-3.91D-12 R=-7.56D+00 Trust test=-7.56D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00244 0.00294 0.00310 0.00348 0.00769 Eigenvalues --- 0.00963 0.01114 0.01323 0.01455 0.01623 Eigenvalues --- 0.01796 0.01876 0.02004 0.02051 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02190 0.02203 0.02205 0.02224 0.02230 Eigenvalues --- 0.02236 0.02255 0.02263 0.02293 0.02309 Eigenvalues --- 0.02362 0.02484 0.02536 0.03126 0.04153 Eigenvalues --- 0.04349 0.04612 0.04864 0.05104 0.05396 Eigenvalues --- 0.05519 0.05617 0.05983 0.06494 0.06582 Eigenvalues --- 0.07114 0.08242 0.08457 0.09510 0.12717 Eigenvalues --- 0.14882 0.15453 0.15787 0.15913 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16013 0.16023 0.16194 0.16882 0.17978 Eigenvalues --- 0.19022 0.19217 0.20713 0.21918 0.22048 Eigenvalues --- 0.22455 0.22968 0.23225 0.23488 0.23668 Eigenvalues --- 0.24066 0.24564 0.24788 0.24979 0.24996 Eigenvalues --- 0.25010 0.25197 0.25780 0.25830 0.26534 Eigenvalues --- 0.27168 0.28931 0.29344 0.29836 0.30180 Eigenvalues --- 0.32142 0.33469 0.34126 0.34437 0.34493 Eigenvalues --- 0.34578 0.34701 0.34770 0.34813 0.35361 Eigenvalues --- 0.35416 0.35441 0.35464 0.35478 0.35584 Eigenvalues --- 0.35669 0.35928 0.35966 0.36212 0.36566 Eigenvalues --- 0.38119 0.39716 0.41128 0.42167 0.42357 Eigenvalues --- 0.42981 0.43265 0.45404 0.45721 0.46182 Eigenvalues --- 0.46617 0.46803 0.46869 0.47209 0.47685 Eigenvalues --- 0.47861 0.48108 0.49316 0.51256 0.52212 Eigenvalues --- 0.52728 0.53429 0.54096 0.56068 0.59089 Eigenvalues --- 0.63626 0.66134 1.26862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.55146948D-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= 2.44089307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003077 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 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R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 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2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 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0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.192963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975981 6.687838 2 9 0 -2.023079 10.801298 2.789506 3 9 0 2.366692 9.389065 -0.064348 4 8 0 1.086732 8.437001 4.451648 5 7 0 1.114457 11.198087 5.101790 6 7 0 2.091478 10.926255 5.993006 7 7 0 2.730183 12.591064 4.598079 8 7 0 -0.482869 7.381283 6.490168 9 7 0 3.758068 4.204086 11.986486 10 6 0 3.034018 11.786258 5.648976 11 6 0 1.514379 12.187892 4.279504 12 6 0 -0.113724 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334931 4.370519 15 6 0 -1.352020 7.106931 3.450614 16 6 0 -1.466688 7.890381 5.802417 17 6 0 -2.180338 7.281648 8.048485 18 6 0 -0.859624 7.036332 7.770413 19 6 0 2.978124 4.688837 11.273369 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105055 6.381641 10.065759 22 6 0 0.823525 5.805782 10.917172 23 6 0 2.016627 5.283145 10.397743 24 6 0 2.264206 5.348818 9.020056 25 6 0 1.326447 5.924051 8.176590 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174320 9.306653 1.956449 28 6 0 1.280415 9.737414 0.642404 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814913 10.866127 0.781473 31 6 0 -0.918333 10.434423 2.093899 32 1 0 3.973716 11.838125 6.182018 33 1 0 0.894706 12.578366 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961745 4.133332 36 1 0 -2.730387 7.073651 8.954863 37 1 0 -1.012181 6.804243 10.485769 38 1 0 0.637345 5.764922 11.985037 39 1 0 3.188266 4.946497 8.618744 40 1 0 1.513891 5.969427 7.109674 41 1 0 1.956516 8.704842 2.401824 42 1 0 0.423450 10.832039 -0.994593 43 1 0 -1.610090 11.470823 0.359333 44 1 0 -0.937223 11.094415 4.812064 45 1 0 -0.271825 10.114800 6.132280 46 1 0 -0.462515 6.499239 3.630772 47 1 0 -2.238515 6.494173 3.634456 48 1 0 -1.357593 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432433 3.917682 5.615126 2.836732 0.000000 6 N 5.892366 5.216091 6.255416 3.095429 1.350085 7 N 7.619835 5.391446 5.667729 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364292 9 N 9.351797 12.709419 13.192519 9.045850 10.163847 10 C 7.179433 5.892448 6.231688 4.055002 2.080883 11 C 6.601075 4.081219 5.237263 3.779113 1.347518 12 C 4.085561 3.020717 5.826394 2.423343 1.443769 13 C 4.035291 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718259 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330050 9.535971 4.994580 5.905690 18 C 2.544208 6.351224 8.793632 4.094433 5.323416 19 C 8.192198 11.590951 12.288605 8.010117 9.161440 20 C 3.984200 7.639255 9.498604 4.775619 6.034160 21 C 4.702320 8.726743 10.852336 6.096155 7.023272 22 C 6.076496 9.955767 11.653972 6.985384 7.936011 23 C 6.767347 10.230079 11.244398 6.794671 7.990468 24 C 6.296803 9.323632 9.942862 5.638588 7.133630 25 C 4.981335 8.001721 9.000083 4.499731 6.108584 26 C 5.261455 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743185 31 C 5.596690 1.356071 4.067210 3.683607 3.709828 32 H 7.954238 6.967475 6.899095 4.785029 3.122804 33 H 6.805567 3.486270 4.993074 4.257190 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188615 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058718 6.829346 37 H 4.426882 8.731027 11.375547 6.594085 7.267440 38 H 6.775037 10.816688 12.700895 8.005867 8.782142 39 H 7.122246 9.768154 9.788130 5.827929 7.466728 40 H 4.922780 7.383834 7.992984 3.651916 5.615162 41 H 6.564184 4.514709 2.591990 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354613 2.554323 4.508660 5.764023 5.476170 44 H 4.164259 2.314247 6.132167 3.359784 2.074628 45 H 3.481063 3.835663 6.773970 2.735911 2.038921 46 H 4.215636 4.653043 5.478086 2.613222 5.170098 47 H 3.470112 4.394506 6.577955 3.936960 5.960059 48 H 4.611240 3.475405 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409224 6.406678 0.000000 9 N 9.158978 11.224371 7.634765 0.000000 10 C 1.321493 1.358091 5.699115 9.908462 0.000000 11 C 2.204736 1.319930 5.655045 11.321346 2.084722 12 C 2.427756 3.601762 3.378378 10.062884 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932299 3.173261 10.363427 6.779840 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979679 8.013015 2.306443 7.761695 7.296483 18 C 5.196121 7.335221 1.378391 6.864398 6.497903 19 C 8.220326 10.347278 6.488971 1.162684 9.055955 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485799 8.745915 3.731872 4.832666 7.653211 22 C 7.216256 9.466062 4.877215 3.510044 8.270808 23 C 7.159050 9.356866 5.091051 2.592507 8.116425 24 C 6.348280 8.498302 4.251783 3.513082 7.307354 25 C 5.511384 7.695796 2.870743 4.835946 6.608336 26 C 4.061642 4.396076 4.436534 11.371213 4.692275 27 C 4.445007 4.492914 5.196916 11.546151 4.820962 28 C 5.540768 5.088468 6.546516 12.862530 5.686708 29 C 6.233796 5.569519 7.218166 13.948932 6.370596 30 C 5.967478 5.487221 6.696536 13.814748 6.273236 31 C 4.950141 4.922772 5.370147 12.591629 5.485171 32 H 2.100013 2.149920 6.310274 9.592544 1.081600 33 H 3.233526 2.147043 6.159793 12.272561 3.144870 34 H 3.195949 4.960907 1.948207 8.181640 4.320582 35 H 5.083253 6.149410 3.323127 10.952243 6.148009 36 H 6.845840 8.901754 3.349730 7.715257 8.146528 37 H 6.841681 9.064076 4.071605 5.636332 8.036589 38 H 8.041038 10.273428 5.836187 3.489287 9.063454 39 H 6.622307 8.649565 4.892469 3.495359 7.458261 40 H 5.113775 7.185649 2.522732 5.651200 6.187080 41 H 4.224864 4.530432 4.941353 10.740957 4.604360 42 H 7.184549 6.300251 8.291610 14.951852 7.201570 43 H 6.762872 6.169269 7.455341 14.724581 7.046102 44 H 3.255139 3.966814 4.099979 10.999761 4.117016 45 H 2.502610 4.183025 2.764913 9.243826 3.735766 46 H 5.630408 6.945454 2.992417 9.638413 6.652177 47 H 6.629853 7.923926 3.467614 10.533751 7.737187 48 H 6.094501 6.953719 4.181361 11.328547 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206065 4.787681 4.820747 3.915364 4.675153 18 C 6.660399 4.388096 4.276857 3.672041 4.348345 19 C 10.358211 8.983888 8.944998 8.925040 9.262441 20 C 7.370178 5.371399 5.292237 4.935458 5.478745 21 C 8.355589 6.411041 6.535315 6.147791 6.770606 22 C 9.234026 7.494111 7.604128 7.346401 7.885143 23 C 9.239082 7.691986 7.643405 7.547166 7.933258 24 C 8.355118 6.849550 6.613108 6.601601 6.869260 25 C 7.379587 5.649124 5.356459 5.239249 5.559518 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332843 2.645477 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126037 5.746071 5.880037 4.951644 5.674307 37 H 8.595633 6.557729 6.822871 6.312835 7.049859 38 H 10.069706 8.353892 8.565202 8.278064 8.865379 39 H 8.606318 7.310200 6.957036 7.078428 7.210496 40 H 6.832216 5.163114 4.640638 4.613832 4.784985 41 H 3.981558 3.819016 2.722644 3.864017 3.820954 42 H 5.553788 6.132876 5.436723 6.177140 6.065360 43 H 5.064014 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741935 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875677 7.243430 6.564561 10.553811 7.385977 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579040 8.991055 8.560669 12.937364 9.560424 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508988 7.774888 32 H 6.732517 7.881470 6.995813 8.833197 7.081996 33 H 5.738238 7.638294 7.222408 11.280779 8.078422 34 H 2.456341 4.208230 3.193650 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744606 2.729523 4.584516 2.162161 38 H 6.867993 5.073090 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779265 4.031206 2.684853 4.595677 2.150788 41 H 4.893435 7.143096 6.287792 9.791644 6.922745 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395139 5.153344 5.022539 9.905041 6.144477 45 H 2.546478 3.916761 3.536376 8.150708 4.488630 46 H 2.767613 4.804088 4.193184 8.574662 5.087830 47 H 2.691685 4.484100 4.393338 9.424731 5.576523 48 H 3.436137 5.708158 5.405109 10.243389 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045113 9.089722 9.051080 7.944784 6.731788 27 C 8.715125 9.626719 9.389012 8.169875 7.082040 28 C 10.098532 11.010783 10.749380 9.508558 8.444396 29 C 10.856254 11.868237 11.733485 10.547297 9.401782 30 C 10.335012 11.446570 11.474317 10.382481 9.148622 31 C 8.979811 10.114768 10.203111 9.163164 7.898204 32 H 7.841749 8.290630 8.035565 7.286150 6.779574 33 H 9.094803 10.055922 10.113140 9.207999 8.153805 34 H 5.126611 6.019087 5.867299 4.751589 3.563658 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933484 4.253050 5.274652 5.284435 4.287795 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269416 9.066387 8.697491 7.426882 6.440319 42 H 11.933849 12.934971 12.771600 11.564917 10.440994 43 H 11.062531 12.226330 12.337346 11.291467 10.024941 44 H 7.106621 8.266936 8.584632 7.808216 6.570914 45 H 5.425546 6.531663 6.839304 6.122523 4.929103 46 H 6.445980 7.431447 7.308688 6.148402 4.918911 47 H 6.776870 7.930191 8.081762 7.112736 5.802152 48 H 7.834088 8.936216 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508009 7.280131 7.282969 33 H 3.139216 3.621658 4.036800 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342855 9.153805 10.523846 11.167534 10.521938 38 H 10.066846 10.649168 12.035346 12.863314 12.395612 39 H 8.171941 8.212985 9.498147 10.629546 10.606143 40 H 5.914456 6.148830 7.488513 8.494854 8.333494 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913800 4.970039 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655702 4.738558 5.443714 5.226127 47 H 4.009957 4.730031 5.643923 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951190 4.913309 0.000000 35 H 2.828816 7.122951 4.811885 3.496324 0.000000 36 H 7.851825 8.679509 8.565688 5.249566 5.203899 37 H 9.143878 8.289838 9.273524 5.652602 6.815303 38 H 11.048031 9.038262 10.897383 7.041278 8.943654 39 H 9.463355 7.351809 9.479930 5.038558 8.087418 40 H 7.142122 6.430622 7.563419 2.781938 5.629960 41 H 3.369128 5.308148 4.159715 3.167092 4.521331 42 H 3.390762 8.069718 4.830279 6.932728 6.061382 43 H 2.135737 8.075734 4.155194 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635797 2.575765 45 H 4.102274 4.582242 3.800278 2.549824 3.015036 46 H 4.249168 7.395452 6.230514 2.672549 3.062344 47 H 4.431904 8.581359 6.845221 3.908530 2.517634 48 H 3.069278 7.893231 5.738729 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.715543 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819048 10.110456 7.368342 5.462808 42 H 11.093415 12.250832 13.935287 11.606036 9.513843 43 H 9.719739 11.165983 13.144020 11.567581 9.251580 44 H 6.045227 7.113517 9.073826 8.325105 6.128008 45 H 4.822871 5.519129 7.348660 6.698216 4.618247 46 H 5.815422 6.883759 8.458289 6.373309 4.036042 47 H 5.374427 6.967103 8.861974 7.529169 5.141308 48 H 6.704222 8.114519 9.926684 8.087032 5.700428 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768275 4.400703 47 H 4.899462 6.879771 5.990692 4.923652 4.818292 48 H 3.557226 5.138041 4.550294 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819828463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000011 -0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3508. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2954 2778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000288 -0.000000954 -0.000000711 2 9 0.000000009 -0.000000195 -0.000000162 3 9 0.000000967 0.000001258 0.000000540 4 8 0.000000249 0.000000302 0.000000156 5 7 -0.000000536 0.000000236 0.000000645 6 7 -0.000000766 0.000000378 0.000000597 7 7 -0.000000680 0.000000754 0.000001088 8 7 0.000000041 -0.000000373 -0.000000215 9 7 -0.000000288 -0.000000096 0.000000139 10 6 -0.000000837 0.000000608 0.000001058 11 6 -0.000000792 0.000000327 0.000000756 12 6 -0.000000314 0.000000004 0.000000167 13 6 0.000000067 0.000000059 0.000000006 14 6 0.000000301 -0.000000225 -0.000000483 15 6 0.000000763 -0.000000117 -0.000000554 16 6 0.000000267 -0.000000572 -0.000000352 17 6 -0.000000140 -0.000001017 -0.000000724 18 6 -0.000000084 -0.000000576 -0.000000550 19 6 -0.000000332 -0.000000146 -0.000000038 20 6 -0.000000206 -0.000000491 -0.000000336 21 6 -0.000000427 -0.000000759 -0.000000475 22 6 -0.000000520 -0.000000649 -0.000000285 23 6 -0.000000226 -0.000000295 -0.000000074 24 6 0.000000059 -0.000000025 -0.000000024 25 6 -0.000000037 -0.000000077 -0.000000172 26 6 0.000000294 0.000000313 0.000000105 27 6 0.000000541 0.000000692 0.000000302 28 6 0.000000688 0.000000924 0.000000367 29 6 0.000000667 0.000000744 0.000000272 30 6 0.000000401 0.000000382 0.000000097 31 6 0.000000236 0.000000165 -0.000000006 32 1 -0.000000945 0.000000784 0.000001228 33 1 -0.000000580 0.000000446 0.000000667 34 1 0.000000148 0.000000164 0.000000052 35 1 0.000000151 -0.000000410 -0.000000475 36 1 -0.000000391 -0.000001220 -0.000000868 37 1 -0.000000622 -0.000001075 -0.000000527 38 1 -0.000000696 -0.000000861 -0.000000334 39 1 0.000000218 0.000000268 0.000000097 40 1 0.000000292 0.000000065 -0.000000074 41 1 0.000000593 0.000000820 0.000000357 42 1 0.000000789 0.000000931 0.000000339 43 1 0.000000353 0.000000246 0.000000008 44 1 -0.000000510 -0.000000214 0.000000091 45 1 -0.000000531 -0.000000248 0.000000073 46 1 0.000000881 0.000000069 -0.000000442 47 1 0.000000866 -0.000000372 -0.000000817 48 1 0.000000908 0.000000029 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000038 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 86 DE= 3.46D-11 DEPred=-1.19D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00229 0.00250 0.00308 0.00332 0.00774 Eigenvalues --- 0.00962 0.01119 0.01334 0.01467 0.01624 Eigenvalues --- 0.01796 0.01875 0.02004 0.02053 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02182 Eigenvalues --- 0.02190 0.02203 0.02206 0.02225 0.02230 Eigenvalues --- 0.02236 0.02255 0.02263 0.02293 0.02311 Eigenvalues --- 0.02363 0.02485 0.02537 0.03126 0.04153 Eigenvalues --- 0.04367 0.04613 0.04859 0.05105 0.05405 Eigenvalues --- 0.05520 0.05617 0.05983 0.06496 0.06592 Eigenvalues --- 0.07121 0.08257 0.08475 0.09536 0.12732 Eigenvalues --- 0.14913 0.15533 0.15797 0.15916 0.15996 Eigenvalues --- 0.16001 0.16003 0.16003 0.16007 0.16011 Eigenvalues --- 0.16013 0.16025 0.16200 0.16890 0.18001 Eigenvalues --- 0.19017 0.19285 0.20714 0.22022 0.22060 Eigenvalues --- 0.22459 0.22969 0.23242 0.23510 0.23681 Eigenvalues --- 0.24077 0.24580 0.24818 0.24993 0.24996 Eigenvalues --- 0.25011 0.25246 0.25790 0.25831 0.26684 Eigenvalues --- 0.27190 0.28946 0.29354 0.29838 0.30191 Eigenvalues --- 0.32187 0.33473 0.34129 0.34440 0.34494 Eigenvalues --- 0.34580 0.34704 0.34778 0.34828 0.35360 Eigenvalues --- 0.35416 0.35441 0.35465 0.35481 0.35581 Eigenvalues --- 0.35672 0.35931 0.35966 0.36214 0.36561 Eigenvalues --- 0.38179 0.39778 0.41203 0.42202 0.42359 Eigenvalues --- 0.42984 0.43333 0.45406 0.45820 0.46160 Eigenvalues --- 0.46632 0.46803 0.46876 0.47247 0.47689 Eigenvalues --- 0.47879 0.48110 0.49362 0.51272 0.52267 Eigenvalues --- 0.52831 0.53432 0.54093 0.56107 0.59115 Eigenvalues --- 0.63695 0.66175 1.26881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.09589489D-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= 2.29259574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004856 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 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D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.112759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961564 7.975952 6.687830 2 9 0 -2.023071 10.801318 2.789518 3 9 0 2.366670 9.389043 -0.064361 4 8 0 1.086724 8.436987 4.451640 5 7 0 1.114480 11.198070 5.101789 6 7 0 2.091502 10.926222 5.992999 7 7 0 2.730222 12.591025 4.598073 8 7 0 -0.482873 7.381295 6.490174 9 7 0 3.758086 4.204141 11.986498 10 6 0 3.034052 11.786214 5.648967 11 6 0 1.514412 12.187871 4.279503 12 6 0 -0.113710 10.439112 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347737 8.334941 4.370523 15 6 0 -1.352048 7.106946 3.450612 16 6 0 -1.466695 7.890384 5.802420 17 6 0 -2.180353 7.281619 8.048475 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978137 4.688880 11.273378 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105096 6.381573 10.065751 22 6 0 0.823490 5.805727 10.917167 23 6 0 2.016634 5.283174 10.397750 24 6 0 2.264248 5.348919 9.020073 25 6 0 1.326483 5.924138 8.176605 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174307 9.306640 1.956442 28 6 0 1.280400 9.737403 0.642397 29 6 0 0.304991 10.513590 0.034950 30 6 0 -0.814915 10.866138 0.781479 31 6 0 -0.918333 10.434433 2.093904 32 1 0 3.973754 11.838066 6.182005 33 1 0 0.894740 12.578355 3.484234 34 1 0 0.938633 8.021949 5.322105 35 1 0 -2.212219 8.961765 4.133344 36 1 0 -2.730406 7.073609 8.954848 37 1 0 -1.012256 6.804106 10.485755 38 1 0 0.637281 5.764810 11.985025 39 1 0 3.188341 4.946664 8.618770 40 1 0 1.513957 5.969567 7.109696 41 1 0 1.956499 8.704821 2.401812 42 1 0 0.423438 10.832039 -0.994594 43 1 0 -1.610088 11.470842 0.359343 44 1 0 -0.937202 11.094423 4.812068 45 1 0 -0.271812 10.114798 6.132280 46 1 0 -0.462546 6.499245 3.630761 47 1 0 -2.238547 6.494194 3.634459 48 1 0 -1.357627 7.412368 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905130 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647766 4.245414 4.789462 0.000000 5 N 5.432467 3.917683 5.615128 2.836731 0.000000 6 N 5.892398 5.216091 6.255418 3.095425 1.350085 7 N 7.619869 5.391450 5.667729 4.469739 2.191958 8 N 2.556676 5.269120 7.423805 2.780960 4.364277 9 N 9.351799 12.709406 13.192516 9.045842 10.163805 10 C 7.179466 5.892450 6.231688 4.054996 2.080882 11 C 6.601110 4.081222 5.237264 3.779110 1.347518 12 C 4.085594 3.020716 5.826395 2.423344 1.443769 13 C 4.035304 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718238 3.812572 5.602845 2.952741 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253720 17 C 1.715735 6.330060 9.535973 4.994586 5.905715 18 C 2.544209 6.351226 8.793633 4.094436 5.323419 19 C 8.192200 11.590940 12.288603 8.010110 9.161402 20 C 3.984201 7.639253 9.498605 4.775618 6.034149 21 C 4.702319 8.726761 10.852358 6.096179 7.023313 22 C 6.076495 9.955779 11.653991 6.985403 7.936036 23 C 6.767349 10.230070 11.244397 6.794666 7.990437 24 C 6.296806 9.323604 9.942839 5.638555 7.133547 25 C 4.981338 8.001694 9.000060 4.499695 6.108502 26 C 5.261465 2.376907 3.625450 2.355150 3.032577 27 C 6.423566 3.626473 2.347800 2.643858 3.670734 28 C 7.592380 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917099 2.344368 3.608288 4.794485 4.743187 31 C 5.596702 1.356071 4.067210 3.683607 3.709830 32 H 7.954270 6.967476 6.899095 4.785022 3.122804 33 H 6.805602 3.486275 4.993077 4.257190 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188605 35 H 2.838792 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239298 10.615439 6.058726 6.829377 37 H 4.426879 8.731066 11.375588 6.594130 7.267532 38 H 6.775035 10.816711 12.700927 8.005898 8.782196 39 H 7.122250 9.768111 9.788087 5.827875 7.466602 40 H 4.922787 7.383788 7.992936 3.651842 5.615026 41 H 6.564187 4.514709 2.591989 2.242775 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354624 2.554323 4.508660 5.764023 5.476172 44 H 4.164299 2.314245 6.132165 3.359784 2.074628 45 H 3.481100 3.835659 6.773971 2.735913 2.038921 46 H 4.215617 4.653038 5.478077 2.613221 5.170096 47 H 3.470077 4.394505 6.577952 3.936960 5.960058 48 H 4.611220 3.475400 4.884447 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406662 0.000000 9 N 9.158925 11.224311 7.634765 0.000000 10 C 1.321493 1.358091 5.699096 9.908399 0.000000 11 C 2.204736 1.319930 5.655031 11.321299 2.084722 12 C 2.427756 3.601762 3.378368 10.062858 3.467303 13 C 3.305711 4.411513 2.978560 10.030034 4.294135 14 C 4.601688 5.898795 2.479990 10.056641 5.722392 15 C 5.736605 6.932296 3.173274 10.363450 6.779836 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979704 8.013041 2.306442 7.761698 7.296508 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220278 10.347225 6.488971 1.162684 9.055898 20 C 5.585039 7.826860 2.462587 5.394848 6.797290 21 C 6.485845 8.745961 3.731878 4.832666 7.653259 22 C 7.216284 9.466089 4.877219 3.510044 8.270837 23 C 7.159010 9.356824 5.091051 2.592507 8.116379 24 C 6.348175 8.498195 4.251779 3.513082 7.307238 25 C 5.511282 7.695697 2.870736 4.835946 6.608228 26 C 4.061642 4.396076 4.436532 11.371204 4.692274 27 C 4.445007 4.492914 5.196915 11.546145 4.820962 28 C 5.540769 5.088470 6.546516 12.862525 5.686709 29 C 6.233798 5.569522 7.218165 13.948925 6.370599 30 C 5.967480 5.487225 6.696535 13.814739 6.273239 31 C 4.950142 4.922775 5.370145 12.591618 5.485173 32 H 2.100013 2.149920 6.310253 9.592470 1.081600 33 H 3.233526 2.147043 6.159783 12.272519 3.144870 34 H 3.195935 4.960894 1.948205 8.181632 4.320567 35 H 5.083249 6.149409 3.323126 10.952241 6.148006 36 H 6.845872 8.901788 3.349730 7.715263 8.146561 37 H 6.841784 9.064181 4.071617 5.636331 8.036698 38 H 8.041100 10.273493 5.836193 3.489287 9.063522 39 H 6.622148 8.649401 4.892461 3.495360 7.458082 40 H 5.113609 7.185489 2.522720 5.651199 6.186905 41 H 4.224864 4.530430 4.941352 10.740952 4.604358 42 H 7.184551 6.300255 8.291609 14.951845 7.201573 43 H 6.762873 6.169274 7.455340 14.724571 7.046106 44 H 3.255140 3.966814 4.099972 10.999735 4.117017 45 H 2.502611 4.183026 2.764899 9.243799 3.735768 46 H 5.630404 6.945448 2.992435 9.638443 6.652172 47 H 6.629849 7.923924 3.467628 10.533779 7.737183 48 H 6.094500 6.953718 4.181373 11.328571 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969357 2.523794 1.504031 2.481515 17 C 7.206091 4.787705 4.820757 3.915364 4.675141 18 C 6.660402 4.388102 4.276860 3.672043 4.348348 19 C 10.358169 8.983864 8.944988 8.925042 9.262463 20 C 7.370166 5.371394 5.292236 4.935460 5.478755 21 C 8.355631 6.411075 6.535338 6.147799 6.770607 22 C 9.234052 7.494132 7.604144 7.346407 7.885148 23 C 9.239048 7.691967 7.643398 7.547168 7.933277 24 C 8.355030 6.849492 6.613077 6.601598 6.869290 25 C 7.379503 5.649066 5.356426 5.239245 5.559547 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720397 5.084929 4.352898 5.125935 5.100760 30 C 4.405555 4.397897 3.851229 4.424035 4.641585 31 C 3.710745 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623565 7.629428 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332833 2.645472 1.924003 2.496190 3.096278 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126069 5.746099 5.880047 4.951643 5.674292 37 H 8.595728 6.557803 6.822916 6.312849 7.049851 38 H 10.069763 8.353935 8.565230 8.278074 8.865379 39 H 8.606182 7.310113 6.956986 7.078421 7.210534 40 H 6.832078 5.163014 4.640576 4.613822 4.785029 41 H 3.981557 3.819017 2.722644 3.864015 3.820952 42 H 5.553792 6.132875 5.436723 6.177139 6.065355 43 H 5.064018 5.079076 4.700319 5.098261 5.354075 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030870 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802350 24 C 5.543670 4.943057 3.763990 2.454114 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248567 5.763375 10.314053 6.775110 27 C 4.875677 7.243434 6.564564 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991060 8.560671 12.937358 9.560425 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530560 6.854914 6.616141 11.508979 7.774887 32 H 6.732515 7.881494 6.995811 8.833131 7.081976 33 H 5.738243 7.638319 7.222413 11.280742 8.078414 34 H 2.456342 4.208237 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331867 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744594 2.729524 4.584515 2.162162 38 H 6.867997 5.073084 4.649780 2.672766 3.408477 39 H 6.186007 5.882187 4.633842 2.675366 3.408082 40 H 3.779258 4.031217 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516696 8.774825 8.669029 13.644156 9.878809 44 H 3.395147 5.153371 5.022546 9.905019 6.144473 45 H 2.546482 3.916789 3.536382 8.150684 4.488623 46 H 2.767613 4.804078 4.193191 8.574691 5.087846 47 H 2.691682 4.484079 4.393338 9.424756 5.576533 48 H 3.436137 5.708147 5.405112 10.243411 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045135 9.089738 9.051075 7.944756 6.731760 27 C 8.715147 9.626737 9.389009 8.169848 7.082013 28 C 10.098554 11.010801 10.749377 9.508533 8.444371 29 C 10.856275 11.868254 11.733482 10.547272 9.401758 30 C 10.335031 11.446585 11.474312 10.382456 9.148597 31 C 8.979831 10.114782 10.203105 9.163138 7.898177 32 H 7.841799 8.290660 8.035511 7.286019 6.779455 33 H 9.094842 10.055947 10.113112 9.207922 8.153733 34 H 5.126634 6.019104 5.867294 4.751559 3.563622 35 H 6.803735 8.074426 8.405832 7.547950 6.172321 36 H 2.933474 4.253045 5.274658 5.284447 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269439 9.066407 8.697489 7.426855 6.440291 42 H 11.933869 12.934988 12.771597 11.564893 10.440971 43 H 11.062550 12.226343 12.337340 11.291442 10.024916 44 H 7.106655 8.266957 8.584615 7.808163 6.570862 45 H 5.425583 6.531686 6.839284 6.122463 4.929040 46 H 6.445984 7.431458 7.308714 6.148442 4.918950 47 H 6.776858 7.930188 8.081784 7.112781 5.802196 48 H 7.834091 8.936224 8.936443 7.821896 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508010 7.280133 7.282972 33 H 3.139219 3.621660 4.036803 4.063080 3.627602 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342898 9.153847 10.523887 11.167575 10.521978 38 H 10.066874 10.649199 12.035377 12.863343 12.395638 39 H 8.171895 8.212938 9.498103 10.629503 10.606101 40 H 5.914401 6.148776 7.488464 8.494808 8.333449 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323266 3.655695 4.738549 5.443706 5.226119 47 H 4.009955 4.730029 5.643920 5.965031 5.411110 48 H 2.667389 3.193272 3.931821 4.240538 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951174 4.913302 0.000000 35 H 2.828817 7.122947 4.811888 3.496324 0.000000 36 H 7.851834 8.679543 8.565719 5.249573 5.203898 37 H 9.143918 8.289952 9.273612 5.652644 6.815316 38 H 11.048057 9.038336 10.897437 7.041305 8.943660 39 H 9.463311 7.351607 9.479809 5.038508 8.087406 40 H 7.142074 6.430435 7.563298 2.781860 5.629947 41 H 3.369128 5.308144 4.159716 3.167093 4.521332 42 H 3.390762 8.069721 4.830284 6.932729 6.061383 43 H 2.135737 8.075737 4.155200 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635793 2.575765 45 H 4.102272 4.582244 3.800278 2.549819 3.015031 46 H 4.249162 7.395445 6.230512 2.672560 3.062344 47 H 4.431902 8.581354 6.845223 3.908537 2.517635 48 H 3.069273 7.893229 5.738730 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316969 0.000000 38 H 4.715531 2.459455 0.000000 39 H 6.298286 4.957897 4.302202 0.000000 40 H 4.757952 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819091 10.110488 7.368294 5.462749 42 H 11.093418 12.250873 13.935316 11.605995 9.513800 43 H 9.719747 11.166022 13.144045 11.567539 9.251537 44 H 6.045259 7.113591 9.073868 8.325024 6.127921 45 H 4.822903 5.519210 7.348704 6.698127 4.618143 46 H 5.815409 6.883753 8.458294 6.373360 4.036101 47 H 5.374401 6.967071 8.861959 7.529231 5.141379 48 H 6.704207 8.114515 9.926688 8.087068 5.700466 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496665 6.399374 6.061007 4.768275 4.400705 47 H 4.899459 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138036 4.550288 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823562166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000018 -0.000018 0.000023 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 112. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3619 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3102. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000000977 -0.000000871 2 9 0.000000011 -0.000000201 -0.000000207 3 9 0.000000946 0.000001281 0.000000534 4 8 0.000000200 0.000000348 0.000000109 5 7 -0.000000559 0.000000348 0.000000341 6 7 -0.000000576 0.000000334 0.000000852 7 7 -0.000000994 0.000000707 0.000000969 8 7 -0.000000024 -0.000000316 -0.000000321 9 7 -0.000000343 -0.000000086 0.000000089 10 6 -0.000000862 0.000000534 0.000001077 11 6 -0.000000515 0.000000570 0.000000789 12 6 -0.000000549 -0.000000225 0.000000203 13 6 0.000000214 0.000000246 -0.000000007 14 6 0.000000207 -0.000000378 -0.000000236 15 6 0.000000826 -0.000000134 -0.000000525 16 6 -0.000000069 -0.000000397 -0.000000628 17 6 -0.000000256 -0.000000934 -0.000000669 18 6 -0.000000107 -0.000000676 -0.000000438 19 6 -0.000000183 -0.000000222 0.000000101 20 6 -0.000000107 -0.000000524 -0.000000342 21 6 -0.000000447 -0.000000733 -0.000000403 22 6 -0.000000417 -0.000000643 -0.000000253 23 6 -0.000000343 -0.000000230 -0.000000178 24 6 -0.000000045 -0.000000022 -0.000000145 25 6 0.000000134 -0.000000216 -0.000000076 26 6 0.000000314 0.000000308 0.000000121 27 6 0.000000559 0.000000708 0.000000252 28 6 0.000000693 0.000000882 0.000000443 29 6 0.000000647 0.000000774 0.000000252 30 6 0.000000438 0.000000372 0.000000058 31 6 0.000000234 0.000000164 0.000000068 32 1 -0.000000945 0.000000804 0.000001226 33 1 -0.000000542 0.000000363 0.000000735 34 1 0.000000152 0.000000170 0.000000069 35 1 0.000000170 -0.000000450 -0.000000469 36 1 -0.000000367 -0.000001263 -0.000000805 37 1 -0.000000660 -0.000000981 -0.000000504 38 1 -0.000000689 -0.000000830 -0.000000305 39 1 0.000000193 0.000000230 0.000000115 40 1 0.000000258 0.000000040 -0.000000121 41 1 0.000000593 0.000000834 0.000000365 42 1 0.000000785 0.000000924 0.000000355 43 1 0.000000344 0.000000244 0.000000000 44 1 -0.000000447 -0.000000226 0.000000090 45 1 -0.000000513 -0.000000213 0.000000112 46 1 0.000000836 0.000000066 -0.000000475 47 1 0.000000862 -0.000000385 -0.000000834 48 1 0.000000910 0.000000008 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000049 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 87 DE= -5.00D-12 DEPred=-2.11D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00243 0.00292 0.00309 0.00347 0.00767 Eigenvalues --- 0.00962 0.01113 0.01316 0.01454 0.01622 Eigenvalues --- 0.01796 0.01876 0.02004 0.02051 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02191 0.02203 0.02205 0.02224 0.02230 Eigenvalues --- 0.02235 0.02255 0.02263 0.02293 0.02308 Eigenvalues --- 0.02362 0.02484 0.02535 0.03126 0.04153 Eigenvalues --- 0.04340 0.04613 0.04865 0.05104 0.05398 Eigenvalues --- 0.05521 0.05617 0.05983 0.06494 0.06583 Eigenvalues --- 0.07121 0.08241 0.08451 0.09499 0.12721 Eigenvalues --- 0.14939 0.15418 0.15789 0.15912 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16013 0.16024 0.16202 0.16896 0.17982 Eigenvalues --- 0.19022 0.19187 0.20712 0.21877 0.22047 Eigenvalues --- 0.22458 0.22969 0.23224 0.23489 0.23673 Eigenvalues --- 0.24064 0.24565 0.24795 0.24978 0.24996 Eigenvalues --- 0.25011 0.25202 0.25772 0.25825 0.26476 Eigenvalues --- 0.27182 0.28938 0.29354 0.29826 0.30178 Eigenvalues --- 0.32129 0.33472 0.34136 0.34439 0.34496 Eigenvalues --- 0.34579 0.34705 0.34767 0.34812 0.35360 Eigenvalues --- 0.35415 0.35438 0.35464 0.35477 0.35583 Eigenvalues --- 0.35669 0.35929 0.35968 0.36216 0.36559 Eigenvalues --- 0.38091 0.39694 0.41181 0.42227 0.42357 Eigenvalues --- 0.42974 0.43216 0.45404 0.45660 0.46186 Eigenvalues --- 0.46650 0.46805 0.46879 0.47200 0.47680 Eigenvalues --- 0.47875 0.48107 0.49337 0.51252 0.52194 Eigenvalues --- 0.52726 0.53432 0.54103 0.56047 0.59072 Eigenvalues --- 0.63632 0.66131 1.26883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.51776845D-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= 2.42926049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004780 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.813740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975980 6.687838 2 9 0 -2.023079 10.801299 2.789506 3 9 0 2.366691 9.389064 -0.064349 4 8 0 1.086733 8.437002 4.451648 5 7 0 1.114457 11.198088 5.101789 6 7 0 2.091479 10.926255 5.993005 7 7 0 2.730183 12.591064 4.598078 8 7 0 -0.482869 7.381283 6.490169 9 7 0 3.758067 4.204085 11.986487 10 6 0 3.034018 11.786259 5.648975 11 6 0 1.514379 12.187892 4.279503 12 6 0 -0.113724 10.439115 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334931 4.370519 15 6 0 -1.352020 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180338 7.281648 8.048485 18 6 0 -0.859624 7.036332 7.770413 19 6 0 2.978123 4.688836 11.273369 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105056 6.381640 10.065759 22 6 0 0.823524 5.805780 10.917172 23 6 0 2.016627 5.283144 10.397743 24 6 0 2.264206 5.348820 9.020057 25 6 0 1.326447 5.924052 8.176591 26 6 0 0.056272 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956449 28 6 0 1.280415 9.737414 0.642404 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814914 10.866127 0.781474 31 6 0 -0.918333 10.434424 2.093899 32 1 0 3.973717 11.838126 6.182017 33 1 0 0.894706 12.578366 3.484230 34 1 0 0.938640 8.021956 5.322109 35 1 0 -2.212215 8.961745 4.133333 36 1 0 -2.730386 7.073650 8.954863 37 1 0 -1.012182 6.804240 10.485769 38 1 0 0.637343 5.764919 11.985037 39 1 0 3.188267 4.946500 8.618745 40 1 0 1.513893 5.969429 7.109675 41 1 0 1.956515 8.704842 2.401823 42 1 0 0.423449 10.832039 -0.994594 43 1 0 -1.610090 11.470823 0.359333 44 1 0 -0.937223 11.094416 4.812064 45 1 0 -0.271824 10.114801 6.132280 46 1 0 -0.462515 6.499239 3.630772 47 1 0 -2.238515 6.494173 3.634457 48 1 0 -1.357593 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432434 3.917681 5.615126 2.836732 0.000000 6 N 5.892367 5.216091 6.255416 3.095429 1.350085 7 N 7.619835 5.391446 5.667729 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364292 9 N 9.351797 12.709419 13.192520 9.045850 10.163848 10 C 7.179434 5.892447 6.231688 4.055002 2.080882 11 C 6.601076 4.081218 5.237263 3.779113 1.347518 12 C 4.085562 3.020717 5.826395 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718258 3.812576 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905691 18 C 2.544208 6.351224 8.793632 4.094433 5.323416 19 C 8.192198 11.590952 12.288606 8.010118 9.161441 20 C 3.984200 7.639255 9.498604 4.775619 6.034161 21 C 4.702320 8.726743 10.852337 6.096155 7.023274 22 C 6.076496 9.955767 11.653973 6.985385 7.936013 23 C 6.767347 10.230079 11.244398 6.794672 7.990469 24 C 6.296803 9.323631 9.942862 5.638588 7.133630 25 C 4.981335 8.001721 9.000083 4.499730 6.108583 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596690 1.356071 4.067210 3.683607 3.709828 32 H 7.954239 6.967474 6.899095 4.785029 3.122804 33 H 6.805568 3.486270 4.993075 4.257191 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188615 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239287 10.615438 6.058719 6.829347 37 H 4.426881 8.731028 11.375547 6.594086 7.267443 38 H 6.775037 10.816689 12.700896 8.005868 8.782144 39 H 7.122246 9.768154 9.788130 5.827929 7.466728 40 H 4.922780 7.383833 7.992983 3.651915 5.615160 41 H 6.564184 4.514709 2.591990 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164260 2.314247 6.132167 3.359783 2.074628 45 H 3.481065 3.835663 6.773970 2.735911 2.038921 46 H 4.215635 4.653043 5.478085 2.613222 5.170098 47 H 3.470111 4.394507 6.577954 3.936960 5.960059 48 H 4.611239 3.475405 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409225 6.406678 0.000000 9 N 9.158980 11.224373 7.634765 0.000000 10 C 1.321493 1.358091 5.699115 9.908464 0.000000 11 C 2.204736 1.319930 5.655045 11.321348 2.084722 12 C 2.427756 3.601762 3.378378 10.062885 3.467303 13 C 3.305713 4.411515 2.978564 10.030045 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722396 15 C 5.736608 6.932299 3.173261 10.363428 6.779840 16 C 4.681176 6.415651 1.303872 8.895480 5.954642 17 C 5.979680 8.013016 2.306443 7.761695 7.296484 18 C 5.196123 7.335221 1.378391 6.864398 6.497904 19 C 8.220327 10.347280 6.488971 1.162684 9.055957 20 C 5.585056 7.826875 2.462587 5.394847 6.797308 21 C 6.485801 8.745917 3.731872 4.832666 7.653214 22 C 7.216259 9.466064 4.877215 3.510044 8.270811 23 C 7.159052 9.356868 5.091051 2.592507 8.116427 24 C 6.348280 8.498302 4.251783 3.513082 7.307354 25 C 5.511384 7.695796 2.870743 4.835946 6.608336 26 C 4.061642 4.396076 4.436534 11.371213 4.692275 27 C 4.445007 4.492914 5.196916 11.546151 4.820962 28 C 5.540768 5.088468 6.546516 12.862531 5.686708 29 C 6.233796 5.569519 7.218166 13.948933 6.370596 30 C 5.967478 5.487220 6.696536 13.814749 6.273236 31 C 4.950140 4.922771 5.370147 12.591629 5.485171 32 H 2.100013 2.149920 6.310274 9.592547 1.081600 33 H 3.233526 2.147043 6.159793 12.272562 3.144870 34 H 3.195950 4.960907 1.948207 8.181640 4.320582 35 H 5.083253 6.149410 3.323127 10.952243 6.148009 36 H 6.845842 8.901755 3.349730 7.715256 8.146529 37 H 6.841684 9.064079 4.071605 5.636332 8.036593 38 H 8.041041 10.273432 5.836188 3.489287 9.063458 39 H 6.622306 8.649565 4.892468 3.495359 7.458260 40 H 5.113773 7.185647 2.522732 5.651199 6.187078 41 H 4.224864 4.530433 4.941353 10.740958 4.604360 42 H 7.184548 6.300251 8.291610 14.951852 7.201570 43 H 6.762871 6.169268 7.455341 14.724581 7.046102 44 H 3.255139 3.966814 4.099979 10.999761 4.117016 45 H 2.502610 4.183025 2.764913 9.243826 3.735766 46 H 5.630408 6.945454 2.992418 9.638413 6.652177 47 H 6.629853 7.923926 3.467615 10.533751 7.737187 48 H 6.094501 6.953718 4.181361 11.328548 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787681 4.820747 3.915364 4.675152 18 C 6.660399 4.388097 4.276857 3.672041 4.348345 19 C 10.358212 8.983888 8.944998 8.925040 9.262442 20 C 7.370178 5.371400 5.292237 4.935458 5.478745 21 C 8.355591 6.411042 6.535316 6.147791 6.770606 22 C 9.234028 7.494112 7.604129 7.346401 7.885142 23 C 9.239083 7.691986 7.643406 7.547166 7.933258 24 C 8.355118 6.849550 6.613108 6.601601 6.869261 25 C 7.379587 5.649124 5.356459 5.239249 5.559518 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623570 7.629432 33 H 1.081168 2.865434 3.577861 4.880651 5.914854 34 H 4.332843 2.645477 1.924004 2.496188 3.096269 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126038 5.746072 5.880037 4.951644 5.674307 37 H 8.595636 6.557730 6.822871 6.312835 7.049859 38 H 10.069708 8.353894 8.565203 8.278065 8.865379 39 H 8.606317 7.310200 6.957036 7.078428 7.210496 40 H 6.832215 5.163112 4.640638 4.613832 4.784986 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177139 6.065360 43 H 5.064013 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243430 6.564561 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766154 29 C 6.579040 8.991055 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508989 7.774888 32 H 6.732517 7.881471 6.995814 8.833200 7.081997 33 H 5.738238 7.638294 7.222408 11.280780 8.078422 34 H 2.456341 4.208230 3.193650 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779265 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922745 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644165 9.878810 44 H 3.395139 5.153344 5.022539 9.905042 6.144477 45 H 2.546478 3.916761 3.536377 8.150709 4.488630 46 H 2.767613 4.804088 4.193184 8.574662 5.087830 47 H 2.691685 4.484099 4.393338 9.424730 5.576523 48 H 3.436137 5.708158 5.405108 10.243389 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045114 9.089722 9.051081 7.944784 6.731788 27 C 8.715125 9.626719 9.389012 8.169875 7.082040 28 C 10.098533 11.010784 10.749380 9.508558 8.444396 29 C 10.856254 11.868238 11.733486 10.547297 9.401782 30 C 10.335012 11.446570 11.474317 10.382481 9.148622 31 C 8.979812 10.114769 10.203112 9.163164 7.898204 32 H 7.841753 8.290633 8.035567 7.286151 6.779574 33 H 9.094804 10.055924 10.113141 9.207999 8.153805 34 H 5.126612 6.019088 5.867300 4.751589 3.563658 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933484 4.253050 5.274651 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269416 9.066388 8.697492 7.426882 6.440319 42 H 11.933849 12.934972 12.771600 11.564917 10.440994 43 H 11.062532 12.226330 12.337346 11.291467 10.024940 44 H 7.106621 8.266936 8.584632 7.808215 6.570913 45 H 5.425547 6.531664 6.839305 6.122522 4.929102 46 H 6.445980 7.431447 7.308688 6.148403 4.918911 47 H 6.776869 7.930190 8.081761 7.112737 5.802153 48 H 7.834088 8.936216 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665722 6.508009 7.280130 7.282969 33 H 3.139216 3.621658 4.036801 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342856 9.153806 10.523846 11.167535 10.521938 38 H 10.066847 10.649169 12.035347 12.863315 12.395613 39 H 8.171941 8.212985 9.498147 10.629546 10.606143 40 H 5.914455 6.148830 7.488512 8.494853 8.333494 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738557 5.443714 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133148 4.160087 0.000000 34 H 4.437306 4.951191 4.913309 0.000000 35 H 2.828816 7.122951 4.811885 3.496324 0.000000 36 H 7.851825 8.679511 8.565688 5.249566 5.203899 37 H 9.143878 8.289842 9.273527 5.652603 6.815303 38 H 11.048032 9.038267 10.897386 7.041279 8.943654 39 H 9.463355 7.351808 9.479929 5.038558 8.087418 40 H 7.142122 6.430621 7.563418 2.781937 5.629960 41 H 3.369128 5.308148 4.159715 3.167092 4.521331 42 H 3.390762 8.069718 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155194 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635797 2.575765 45 H 4.102274 4.582242 3.800278 2.549824 3.015036 46 H 4.249168 7.395452 6.230514 2.672549 3.062344 47 H 4.431904 8.581359 6.845221 3.908530 2.517634 48 H 3.069278 7.893231 5.738728 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819049 10.110457 7.368342 5.462807 42 H 11.093415 12.250833 13.935288 11.606036 9.513843 43 H 9.719739 11.165983 13.144021 11.567581 9.251579 44 H 6.045227 7.113519 9.073827 8.325104 6.128007 45 H 4.822872 5.519131 7.348661 6.698215 4.618245 46 H 5.815422 6.883759 8.458289 6.373310 4.036044 47 H 5.374426 6.967102 8.861973 7.529170 5.141310 48 H 6.704221 8.114519 9.926684 8.087033 5.700429 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399382 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421020 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819603326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000016 0.000018 -0.000023 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 856 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 856 40. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000205 -0.000000987 -0.000000670 2 9 0.000000032 -0.000000204 -0.000000170 3 9 0.000000987 0.000001250 0.000000528 4 8 0.000000296 0.000000287 0.000000141 5 7 -0.000000625 0.000000201 0.000000670 6 7 -0.000000761 0.000000384 0.000000577 7 7 -0.000000590 0.000000698 0.000001186 8 7 0.000000090 -0.000000329 -0.000000431 9 7 -0.000000353 -0.000000046 0.000000082 10 6 -0.000000818 0.000000721 0.000000971 11 6 -0.000000747 0.000000298 0.000000801 12 6 -0.000000286 -0.000000009 0.000000138 13 6 -0.000000015 0.000000044 -0.000000005 14 6 0.000000286 -0.000000204 -0.000000464 15 6 0.000000738 -0.000000094 -0.000000542 16 6 0.000000262 -0.000000558 -0.000000368 17 6 -0.000000356 -0.000000982 -0.000000724 18 6 -0.000000118 -0.000000559 -0.000000481 19 6 -0.000000250 -0.000000202 0.000000025 20 6 -0.000000210 -0.000000505 -0.000000256 21 6 -0.000000457 -0.000000772 -0.000000383 22 6 -0.000000521 -0.000000659 -0.000000306 23 6 -0.000000229 -0.000000301 -0.000000040 24 6 0.000000120 -0.000000054 0.000000045 25 6 0.000000018 -0.000000072 -0.000000243 26 6 0.000000273 0.000000320 0.000000110 27 6 0.000000559 0.000000682 0.000000293 28 6 0.000000675 0.000000933 0.000000376 29 6 0.000000666 0.000000748 0.000000264 30 6 0.000000397 0.000000377 0.000000111 31 6 0.000000199 0.000000191 -0.000000004 32 1 -0.000000976 0.000000774 0.000001216 33 1 -0.000000618 0.000000469 0.000000628 34 1 0.000000151 0.000000152 0.000000083 35 1 0.000000176 -0.000000420 -0.000000473 36 1 -0.000000381 -0.000001220 -0.000000874 37 1 -0.000000613 -0.000001079 -0.000000538 38 1 -0.000000699 -0.000000857 -0.000000337 39 1 0.000000233 0.000000266 0.000000079 40 1 0.000000294 0.000000073 -0.000000135 41 1 0.000000605 0.000000813 0.000000361 42 1 0.000000790 0.000000932 0.000000337 43 1 0.000000359 0.000000243 0.000000010 44 1 -0.000000527 -0.000000198 0.000000082 45 1 -0.000000537 -0.000000258 0.000000103 46 1 0.000000898 0.000000054 -0.000000441 47 1 0.000000881 -0.000000363 -0.000000821 48 1 0.000000910 0.000000025 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001250 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000044 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 88 DE= 1.91D-11 DEPred=-2.81D-11 R=-6.79D-01 Trust test=-6.79D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00206 0.00251 0.00309 0.00332 0.00774 Eigenvalues --- 0.00961 0.01120 0.01337 0.01469 0.01624 Eigenvalues --- 0.01796 0.01875 0.02002 0.02053 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02191 0.02203 0.02206 0.02226 0.02230 Eigenvalues --- 0.02236 0.02255 0.02263 0.02293 0.02312 Eigenvalues --- 0.02364 0.02485 0.02538 0.03126 0.04153 Eigenvalues --- 0.04369 0.04613 0.04860 0.05105 0.05412 Eigenvalues --- 0.05520 0.05617 0.05983 0.06496 0.06599 Eigenvalues --- 0.07127 0.08259 0.08481 0.09538 0.12737 Eigenvalues --- 0.14920 0.15553 0.15800 0.15919 0.15996 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16011 Eigenvalues --- 0.16013 0.16028 0.16208 0.16876 0.18014 Eigenvalues --- 0.19016 0.19297 0.20715 0.22023 0.22063 Eigenvalues --- 0.22455 0.22971 0.23244 0.23509 0.23689 Eigenvalues --- 0.24073 0.24585 0.24813 0.24996 0.25001 Eigenvalues --- 0.25012 0.25254 0.25796 0.25839 0.26694 Eigenvalues --- 0.27215 0.28948 0.29369 0.29847 0.30200 Eigenvalues --- 0.32200 0.33473 0.34142 0.34449 0.34494 Eigenvalues --- 0.34582 0.34702 0.34779 0.34829 0.35359 Eigenvalues --- 0.35416 0.35441 0.35466 0.35481 0.35583 Eigenvalues --- 0.35671 0.35942 0.35968 0.36221 0.36574 Eigenvalues --- 0.38199 0.39814 0.41238 0.42248 0.42366 Eigenvalues --- 0.42985 0.43344 0.45406 0.45817 0.46211 Eigenvalues --- 0.46642 0.46804 0.46876 0.47247 0.47688 Eigenvalues --- 0.47885 0.48114 0.49402 0.51292 0.52266 Eigenvalues --- 0.52883 0.53437 0.54096 0.56113 0.59131 Eigenvalues --- 0.63715 0.66188 1.26897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.77008364D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51664 0.48336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002314 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 3.28720 0.00000 0.00000 -0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 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0.00000 -0.00000 0.00000 -0.00026 D98 -3.13440 -0.00000 0.00000 -0.00000 0.00000 -3.13439 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 -0.00000 0.00000 0.00000 -3.12636 D102 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 -0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 -0.00000 0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D110 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 -0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 -0.00000 0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.115512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975967 6.687834 2 9 0 -2.023075 10.801308 2.789511 3 9 0 2.366681 9.389055 -0.064355 4 8 0 1.086728 8.436995 4.451644 5 7 0 1.114468 11.198079 5.101789 6 7 0 2.091490 10.926238 5.993003 7 7 0 2.730202 12.591045 4.598076 8 7 0 -0.482871 7.381289 6.490171 9 7 0 3.758077 4.204113 11.986492 10 6 0 3.034034 11.786236 5.648971 11 6 0 1.514395 12.187882 4.279503 12 6 0 -0.113717 10.439113 5.102063 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347733 8.334936 4.370521 15 6 0 -1.352034 7.106938 3.450613 16 6 0 -1.466692 7.890382 5.802418 17 6 0 -2.180345 7.281634 8.048480 18 6 0 -0.859628 7.036329 7.770413 19 6 0 2.978130 4.688858 11.273374 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105075 6.381608 10.065755 22 6 0 0.823508 5.805755 10.917169 23 6 0 2.016630 5.283159 10.397746 24 6 0 2.264227 5.348868 9.020065 25 6 0 1.326465 5.924094 8.176597 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174314 9.306647 1.956445 28 6 0 1.280408 9.737409 0.642400 29 6 0 0.304996 10.513590 0.034951 30 6 0 -0.814914 10.866132 0.781476 31 6 0 -0.918333 10.434428 2.093902 32 1 0 3.973735 11.838096 6.182011 33 1 0 0.894723 12.578361 3.484232 34 1 0 0.938637 8.021953 5.322107 35 1 0 -2.212217 8.961755 4.133338 36 1 0 -2.730396 7.073631 8.954856 37 1 0 -1.012218 6.804176 10.485762 38 1 0 0.637313 5.764867 11.985031 39 1 0 3.188303 4.946579 8.618757 40 1 0 1.513924 5.969496 7.109685 41 1 0 1.956508 8.704832 2.401818 42 1 0 0.423444 10.832039 -0.994594 43 1 0 -1.610089 11.470832 0.359338 44 1 0 -0.937213 11.094419 4.812065 45 1 0 -0.271819 10.114799 6.132280 46 1 0 -0.462530 6.499242 3.630767 47 1 0 -2.238531 6.494183 3.634458 48 1 0 -1.357609 7.412358 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905122 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647762 4.245414 4.789462 0.000000 5 N 5.432450 3.917682 5.615127 2.836731 0.000000 6 N 5.892381 5.216091 6.255417 3.095427 1.350085 7 N 7.619852 5.391448 5.667729 4.469741 2.191958 8 N 2.556675 5.269122 7.423805 2.780962 4.364285 9 N 9.351798 12.709413 13.192517 9.045846 10.163826 10 C 7.179449 5.892449 6.231688 4.054999 2.080883 11 C 6.601092 4.081220 5.237263 3.779112 1.347518 12 C 4.085577 3.020717 5.826395 2.423343 1.443769 13 C 4.035298 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718248 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253719 17 C 1.715735 6.330055 9.535972 4.994583 5.905703 18 C 2.544208 6.351225 8.793632 4.094434 5.323417 19 C 8.192199 11.590946 12.288605 8.010114 9.161422 20 C 3.984201 7.639254 9.498605 4.775619 6.034155 21 C 4.702319 8.726752 10.852347 6.096167 7.023292 22 C 6.076496 9.955773 11.653982 6.985394 7.936023 23 C 6.767348 10.230075 11.244397 6.794669 7.990453 24 C 6.296805 9.323618 9.942851 5.638572 7.133589 25 C 4.981337 8.001708 9.000072 4.499713 6.108543 26 C 5.261460 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833948 3.618052 2.350530 4.942726 5.176546 30 C 6.917094 2.344368 3.608288 4.794485 4.743186 31 C 5.596696 1.356071 4.067210 3.683607 3.709829 32 H 7.954253 6.967476 6.899095 4.785025 3.122804 33 H 6.805584 3.486273 4.993075 4.257190 2.137746 34 H 4.132653 4.786502 5.737791 0.975652 3.188610 35 H 2.838791 2.285957 6.226518 3.355553 4.123818 36 H 2.450925 7.239292 10.615439 6.058722 6.829361 37 H 4.426880 8.731047 11.375567 6.594107 7.267485 38 H 6.775036 10.816700 12.700911 8.005883 8.782169 39 H 7.122248 9.768133 9.788109 5.827903 7.466666 40 H 4.922784 7.383811 7.992961 3.651880 5.615095 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354619 2.554323 4.508660 5.764023 5.476171 44 H 4.164279 2.314246 6.132166 3.359784 2.074628 45 H 3.481081 3.835661 6.773970 2.735912 2.038921 46 H 4.215626 4.653041 5.478082 2.613222 5.170097 47 H 3.470095 4.394506 6.577953 3.936960 5.960058 48 H 4.611230 3.475403 4.884448 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409215 6.406670 0.000000 9 N 9.158952 11.224342 7.634765 0.000000 10 C 1.321493 1.358091 5.699105 9.908431 0.000000 11 C 2.204736 1.319930 5.655038 11.321323 2.084722 12 C 2.427756 3.601762 3.378373 10.062872 3.467303 13 C 3.305712 4.411514 2.978562 10.030040 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932297 3.173267 10.363439 6.779838 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979691 8.013027 2.306442 7.761697 7.296495 18 C 5.196121 7.335221 1.378391 6.864399 6.497903 19 C 8.220302 10.347252 6.488971 1.162684 9.055927 20 C 5.585047 7.826867 2.462587 5.394848 6.797299 21 C 6.485821 8.745937 3.731875 4.832666 7.653235 22 C 7.216270 9.466075 4.877217 3.510044 8.270822 23 C 7.159030 9.356845 5.091051 2.592507 8.116403 24 C 6.348228 8.498249 4.251781 3.513082 7.307297 25 C 5.511334 7.695747 2.870740 4.835946 6.608283 26 C 4.061642 4.396076 4.436533 11.371209 4.692275 27 C 4.445007 4.492914 5.196916 11.546148 4.820962 28 C 5.540768 5.088469 6.546516 12.862528 5.686708 29 C 6.233797 5.569521 7.218166 13.948929 6.370597 30 C 5.967479 5.487223 6.696535 13.814744 6.273237 31 C 4.950141 4.922773 5.370146 12.591624 5.485172 32 H 2.100013 2.149920 6.310263 9.592508 1.081600 33 H 3.233526 2.147043 6.159788 12.272541 3.144870 34 H 3.195942 4.960900 1.948206 8.181636 4.320574 35 H 5.083251 6.149410 3.323127 10.952242 6.148008 36 H 6.845856 8.901771 3.349730 7.715260 8.146544 37 H 6.841731 9.064127 4.071611 5.636332 8.036643 38 H 8.041069 10.273460 5.836191 3.489287 9.063488 39 H 6.622229 8.649485 4.892465 3.495360 7.458173 40 H 5.113693 7.185570 2.522726 5.651199 6.186993 41 H 4.224864 4.530431 4.941353 10.740955 4.604359 42 H 7.184550 6.300253 8.291610 14.951849 7.201571 43 H 6.762873 6.169271 7.455340 14.724576 7.046104 44 H 3.255140 3.966814 4.099976 10.999749 4.117017 45 H 2.502611 4.183026 2.764906 9.243813 3.735767 46 H 5.630406 6.945451 2.992426 9.638428 6.652174 47 H 6.629851 7.923925 3.467621 10.533765 7.737185 48 H 6.094500 6.953718 4.181367 11.328559 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206078 4.787692 4.820752 3.915364 4.675147 18 C 6.660400 4.388099 4.276859 3.672042 4.348347 19 C 10.358190 8.983876 8.944993 8.925041 9.262452 20 C 7.370172 5.371397 5.292237 4.935459 5.478750 21 C 8.355609 6.411058 6.535326 6.147795 6.770606 22 C 9.234039 7.494122 7.604136 7.346404 7.885146 23 C 9.239066 7.691977 7.643402 7.547167 7.933267 24 C 8.355075 6.849522 6.613093 6.601599 6.869275 25 C 7.379546 5.649096 5.356443 5.239247 5.559532 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084929 4.352898 5.125935 5.100762 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332838 2.645474 1.924004 2.496189 3.096274 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126053 5.746085 5.880042 4.951644 5.674300 37 H 8.595680 6.557765 6.822893 6.312842 7.049855 38 H 10.069734 8.353913 8.565216 8.278069 8.865379 39 H 8.606251 7.310158 6.957012 7.078425 7.210515 40 H 6.832148 5.163065 4.640608 4.613828 4.785007 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065358 43 H 5.064016 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722969 3.030873 2.503319 3.718858 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543672 4.943054 3.763990 2.454114 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763374 10.314057 6.775111 27 C 4.875677 7.243432 6.564562 10.553809 7.385978 28 C 6.130567 8.535670 7.917332 11.890657 8.766155 29 C 6.579041 8.991058 8.560670 12.937361 9.560425 30 C 5.872799 8.217200 7.969607 12.752483 9.104712 31 C 4.530559 6.854910 6.616140 11.508984 7.774887 32 H 6.732516 7.881481 6.995811 8.833165 7.081986 33 H 5.738241 7.638306 7.222410 11.280761 8.078418 34 H 2.456341 4.208233 3.193652 7.119454 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672766 3.408477 39 H 6.186010 5.882183 4.633842 2.675366 3.408082 40 H 3.779262 4.031211 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287793 9.791643 6.922746 42 H 7.643647 10.057946 9.637377 13.955935 10.631109 43 H 6.516695 8.774821 8.669028 13.644160 9.878810 44 H 3.395143 5.153357 5.022543 9.905031 6.144475 45 H 2.546480 3.916774 3.536379 8.150697 4.488626 46 H 2.767613 4.804083 4.193187 8.574676 5.087838 47 H 2.691684 4.484090 4.393338 9.424743 5.576528 48 H 3.436137 5.708153 5.405110 10.243400 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045124 9.089730 9.051078 7.944771 6.731774 27 C 8.715136 9.626728 9.389010 8.169862 7.082027 28 C 10.098543 11.010792 10.749379 9.508546 8.444384 29 C 10.856264 11.868246 11.733484 10.547285 9.401770 30 C 10.335021 11.446577 11.474314 10.382469 9.148610 31 C 8.979821 10.114775 10.203108 9.163151 7.898191 32 H 7.841774 8.290645 8.035538 7.286085 6.779515 33 H 9.094822 10.055935 10.113126 9.207961 8.153770 34 H 5.126623 6.019095 5.867297 4.751574 3.563641 35 H 6.803733 8.074424 8.405833 7.547953 6.172325 36 H 2.933479 4.253048 5.274655 5.284441 4.287801 37 H 1.085300 2.133740 3.390451 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269427 9.066397 8.697490 7.426869 6.440306 42 H 11.933859 12.934979 12.771599 11.564905 10.440983 43 H 11.062541 12.226336 12.337343 11.291455 10.024929 44 H 7.106638 8.266946 8.584624 7.808190 6.570888 45 H 5.425564 6.531674 6.839295 6.122494 4.929072 46 H 6.445982 7.431452 7.308701 6.148422 4.918930 47 H 6.776864 7.930189 8.081773 7.112759 5.802174 48 H 7.834090 8.936220 8.936434 7.821882 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280132 7.282970 33 H 3.139217 3.621659 4.036802 4.063078 3.627599 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302252 8.319307 9.606205 10.030535 9.211747 37 H 8.342877 9.153826 10.523866 11.167554 10.521957 38 H 10.066860 10.649183 12.035362 12.863329 12.395625 39 H 8.171919 8.212962 9.498125 10.629525 10.606123 40 H 5.914429 6.148804 7.488489 8.494831 8.333472 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655699 4.738554 5.443710 5.226123 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951182 4.913305 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851829 8.679525 8.565703 5.249569 5.203898 37 H 9.143898 8.289894 9.273568 5.652623 6.815309 38 H 11.048044 9.038299 10.897410 7.041291 8.943657 39 H 9.463334 7.351710 9.479871 5.038534 8.087413 40 H 7.142099 6.430530 7.563360 2.781900 5.629954 41 H 3.369128 5.308146 4.159715 3.167093 4.521331 42 H 3.390762 8.069720 4.830282 6.932728 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549822 3.015033 46 H 4.249165 7.395449 6.230513 2.672555 3.062344 47 H 4.431903 8.581356 6.845222 3.908533 2.517635 48 H 3.069276 7.893230 5.738729 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.715537 2.459456 0.000000 39 H 6.298278 4.957898 4.302202 0.000000 40 H 4.757943 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819069 10.110472 7.368319 5.462779 42 H 11.093417 12.250852 13.935302 11.606016 9.513822 43 H 9.719743 11.166002 13.144033 11.567560 9.251559 44 H 6.045243 7.113554 9.073847 8.325066 6.127966 45 H 4.822887 5.519169 7.348682 6.698172 4.618196 46 H 5.815416 6.883756 8.458291 6.373335 4.036071 47 H 5.374414 6.967088 8.861967 7.529200 5.141344 48 H 6.704215 8.114517 9.926686 8.087050 5.700447 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399379 6.061011 4.768275 4.400704 47 H 4.899461 6.879769 5.990692 4.923653 4.818292 48 H 3.557226 5.138038 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821606702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000008 -0.000009 0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3113 1623. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000000967 -0.000000799 2 9 0.000000000 -0.000000197 -0.000000173 3 9 0.000000948 0.000001272 0.000000546 4 8 0.000000227 0.000000323 0.000000138 5 7 -0.000000575 0.000000312 0.000000464 6 7 -0.000000627 0.000000309 0.000000788 7 7 -0.000000917 0.000000700 0.000001015 8 7 0.000000058 -0.000000360 -0.000000298 9 7 -0.000000275 -0.000000114 0.000000147 10 6 -0.000000839 0.000000602 0.000001059 11 6 -0.000000602 0.000000506 0.000000727 12 6 -0.000000457 -0.000000105 0.000000171 13 6 0.000000132 0.000000106 0.000000010 14 6 0.000000269 -0.000000268 -0.000000346 15 6 0.000000766 -0.000000133 -0.000000560 16 6 0.000000021 -0.000000457 -0.000000504 17 6 -0.000000177 -0.000000979 -0.000000718 18 6 -0.000000124 -0.000000640 -0.000000385 19 6 -0.000000365 -0.000000122 -0.000000051 20 6 -0.000000144 -0.000000497 -0.000000418 21 6 -0.000000442 -0.000000746 -0.000000409 22 6 -0.000000430 -0.000000668 -0.000000262 23 6 -0.000000234 -0.000000288 -0.000000133 24 6 -0.000000015 -0.000000020 -0.000000045 25 6 0.000000075 -0.000000163 -0.000000097 26 6 0.000000308 0.000000316 0.000000095 27 6 0.000000533 0.000000703 0.000000290 28 6 0.000000704 0.000000908 0.000000381 29 6 0.000000656 0.000000754 0.000000273 30 6 0.000000411 0.000000378 0.000000083 31 6 0.000000258 0.000000154 0.000000013 32 1 -0.000000948 0.000000785 0.000001235 33 1 -0.000000549 0.000000390 0.000000725 34 1 0.000000154 0.000000169 0.000000054 35 1 0.000000176 -0.000000438 -0.000000471 36 1 -0.000000384 -0.000001237 -0.000000838 37 1 -0.000000646 -0.000001016 -0.000000512 38 1 -0.000000696 -0.000000831 -0.000000328 39 1 0.000000183 0.000000249 0.000000105 40 1 0.000000267 0.000000046 -0.000000101 41 1 0.000000593 0.000000829 0.000000363 42 1 0.000000789 0.000000928 0.000000345 43 1 0.000000349 0.000000243 0.000000006 44 1 -0.000000477 -0.000000218 0.000000101 45 1 -0.000000519 -0.000000234 0.000000098 46 1 0.000000873 0.000000065 -0.000000452 47 1 0.000000879 -0.000000368 -0.000000825 48 1 0.000000911 0.000000017 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000021 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 89 DE= 2.23D-11 DEPred=-2.12D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00241 0.00284 0.00309 0.00341 0.00767 Eigenvalues --- 0.00962 0.01112 0.01311 0.01450 0.01622 Eigenvalues --- 0.01796 0.01876 0.02005 0.02051 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02191 0.02204 0.02205 0.02224 0.02230 Eigenvalues --- 0.02235 0.02255 0.02263 0.02293 0.02307 Eigenvalues --- 0.02363 0.02484 0.02535 0.03127 0.04153 Eigenvalues --- 0.04332 0.04614 0.04863 0.05105 0.05404 Eigenvalues --- 0.05522 0.05617 0.05984 0.06495 0.06585 Eigenvalues --- 0.07125 0.08237 0.08446 0.09492 0.12725 Eigenvalues --- 0.14955 0.15401 0.15782 0.15911 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16013 0.16026 0.16206 0.16892 0.17987 Eigenvalues --- 0.19021 0.19173 0.20709 0.21825 0.22048 Eigenvalues --- 0.22452 0.22972 0.23227 0.23479 0.23681 Eigenvalues --- 0.24065 0.24561 0.24787 0.24967 0.24996 Eigenvalues --- 0.25010 0.25173 0.25766 0.25828 0.26442 Eigenvalues --- 0.27206 0.28942 0.29363 0.29854 0.30176 Eigenvalues --- 0.32128 0.33476 0.34147 0.34443 0.34495 Eigenvalues --- 0.34579 0.34703 0.34771 0.34813 0.35360 Eigenvalues --- 0.35415 0.35438 0.35466 0.35476 0.35584 Eigenvalues --- 0.35669 0.35942 0.35968 0.36222 0.36546 Eigenvalues --- 0.38096 0.39699 0.41207 0.42246 0.42365 Eigenvalues --- 0.42972 0.43189 0.45402 0.45605 0.46205 Eigenvalues --- 0.46655 0.46807 0.46873 0.47212 0.47676 Eigenvalues --- 0.47872 0.48105 0.49356 0.51260 0.52182 Eigenvalues --- 0.52735 0.53436 0.54108 0.56033 0.59061 Eigenvalues --- 0.63632 0.66145 1.26928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-7.83480110D-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= 2.41026260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001808 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 -0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 -0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.821336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975978 6.687838 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366689 9.389062 -0.064350 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114460 11.198086 5.101789 6 7 0 2.091482 10.926252 5.993004 7 7 0 2.730186 12.591061 4.598077 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758069 4.204091 11.986488 10 6 0 3.034022 11.786255 5.648973 11 6 0 1.514382 12.187890 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352023 7.106933 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180339 7.281645 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688840 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105061 6.381632 10.065758 22 6 0 0.823520 5.805774 10.917171 23 6 0 2.016627 5.283147 10.397744 24 6 0 2.264211 5.348830 9.020059 25 6 0 1.326451 5.924062 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973721 11.838120 6.182014 33 1 0 0.894709 12.578365 3.484231 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730389 7.073647 8.954862 37 1 0 -1.012190 6.804226 10.485767 38 1 0 0.637337 5.764907 11.985036 39 1 0 3.188275 4.946517 8.618748 40 1 0 1.513900 5.969444 7.109677 41 1 0 1.956514 8.704840 2.401822 42 1 0 0.423448 10.832039 -0.994593 43 1 0 -1.610090 11.470825 0.359334 44 1 0 -0.937221 11.094416 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462518 6.499240 3.630771 47 1 0 -2.238518 6.494175 3.634457 48 1 0 -1.357596 7.412351 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432438 3.917681 5.615126 2.836732 0.000000 6 N 5.892371 5.216091 6.255416 3.095429 1.350085 7 N 7.619839 5.391446 5.667729 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709417 13.192519 9.045849 10.163844 10 C 7.179437 5.892447 6.231687 4.055001 2.080882 11 C 6.601079 4.081218 5.237263 3.779114 1.347518 12 C 4.085565 3.020717 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905694 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590950 12.288606 8.010117 9.161437 20 C 3.984200 7.639255 9.498605 4.775619 6.034160 21 C 4.702320 8.726745 10.852339 6.096158 7.023279 22 C 6.076496 9.955768 11.653975 6.985387 7.936016 23 C 6.767347 10.230078 11.244398 6.794671 7.990466 24 C 6.296803 9.323628 9.942860 5.638584 7.133621 25 C 4.981335 8.001718 9.000081 4.499727 6.108575 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954243 6.967474 6.899094 4.785028 3.122804 33 H 6.805571 3.486270 4.993075 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829350 37 H 4.426881 8.731032 11.375552 6.594091 7.267453 38 H 6.775037 10.816691 12.700900 8.005872 8.782150 39 H 7.122246 9.768149 9.788126 5.827923 7.466714 40 H 4.922781 7.383828 7.992978 3.651907 5.615146 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164263 2.314247 6.132167 3.359784 2.074628 45 H 3.481068 3.835662 6.773969 2.735911 2.038921 46 H 4.215634 4.653042 5.478085 2.613222 5.170097 47 H 3.470108 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158974 11.224367 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908458 0.000000 11 C 2.204736 1.319930 5.655044 11.321343 2.084722 12 C 2.427756 3.601762 3.378377 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173262 10.363430 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979683 8.013018 2.306443 7.761695 7.296487 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220323 10.347275 6.488971 1.162684 9.055951 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485807 8.745923 3.731873 4.832666 7.653220 22 C 7.216262 9.466068 4.877216 3.510044 8.270815 23 C 7.159048 9.356864 5.091051 2.592507 8.116423 24 C 6.348269 8.498291 4.251783 3.513082 7.307343 25 C 5.511373 7.695786 2.870742 4.835946 6.608325 26 C 4.061642 4.396076 4.436534 11.371212 4.692274 27 C 4.445006 4.492914 5.196916 11.546151 4.820962 28 C 5.540767 5.088468 6.546517 12.862531 5.686707 29 C 6.233795 5.569519 7.218166 13.948932 6.370595 30 C 5.967478 5.487220 6.696536 13.814747 6.273235 31 C 4.950140 4.922771 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310273 9.592540 1.081600 33 H 3.233526 2.147043 6.159792 12.272558 3.144870 34 H 3.195948 4.960906 1.948207 8.181639 4.320581 35 H 5.083252 6.149409 3.323127 10.952243 6.148008 36 H 6.845845 8.901759 3.349730 7.715257 8.146533 37 H 6.841696 9.064091 4.071607 5.636332 8.036605 38 H 8.041049 10.273439 5.836188 3.489287 9.063466 39 H 6.622289 8.649548 4.892467 3.495359 7.458241 40 H 5.113756 7.185631 2.522730 5.651199 6.187060 41 H 4.224864 4.530432 4.941353 10.740957 4.604360 42 H 7.184548 6.300251 8.291610 14.951852 7.201569 43 H 6.762871 6.169268 7.455341 14.724580 7.046102 44 H 3.255140 3.966814 4.099978 10.999758 4.117016 45 H 2.502610 4.183025 2.764911 9.243823 3.735767 46 H 5.630408 6.945454 2.992419 9.638416 6.652177 47 H 6.629853 7.923926 3.467616 10.533754 7.737187 48 H 6.094501 6.953718 4.181362 11.328550 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820748 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358208 8.983885 8.944997 8.925040 9.262443 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355595 6.411045 6.535318 6.147792 6.770606 22 C 9.234032 7.494114 7.604130 7.346401 7.885143 23 C 9.239080 7.691984 7.643405 7.547166 7.933260 24 C 8.355109 6.849543 6.613105 6.601600 6.869264 25 C 7.379578 5.649117 5.356455 5.239248 5.559521 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100763 30 C 4.405551 4.397897 3.851229 4.424036 4.641588 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332843 2.645476 1.924004 2.496189 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746074 5.880038 4.951644 5.674305 37 H 8.595646 6.557738 6.822876 6.312836 7.049858 38 H 10.069715 8.353898 8.565206 8.278066 8.865378 39 H 8.606303 7.310190 6.957030 7.078427 7.210500 40 H 6.832200 5.163101 4.640631 4.613831 4.784991 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177139 6.065359 43 H 5.064013 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220067 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917331 11.890659 8.766154 29 C 6.579040 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732518 7.881474 6.995814 8.833194 7.081996 33 H 5.738238 7.638296 7.222409 11.280777 8.078422 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153346 5.022539 9.905039 6.144476 45 H 2.546479 3.916764 3.536377 8.150706 4.488629 46 H 2.767613 4.804087 4.193185 8.574665 5.087832 47 H 2.691685 4.484097 4.393338 9.424733 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944781 6.731785 27 C 8.715128 9.626721 9.389012 8.169872 7.082037 28 C 10.098535 11.010786 10.749380 9.508556 8.444393 29 C 10.856257 11.868240 11.733485 10.547294 9.401779 30 C 10.335014 11.446572 11.474317 10.382478 9.148619 31 C 8.979814 10.114770 10.203111 9.163161 7.898201 32 H 7.841759 8.290638 8.035562 7.286138 6.779562 33 H 9.094808 10.055927 10.113139 9.207991 8.153798 34 H 5.126615 6.019089 5.867299 4.751586 3.563654 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269419 9.066390 8.697491 7.426879 6.440316 42 H 11.933852 12.934973 12.771600 11.564914 10.440991 43 H 11.062534 12.226331 12.337346 11.291464 10.024938 44 H 7.106625 8.266938 8.584630 7.808209 6.570907 45 H 5.425551 6.531666 6.839302 6.122516 4.929095 46 H 6.445980 7.431448 7.308691 6.148407 4.918915 47 H 6.776868 7.930190 8.081764 7.112741 5.802157 48 H 7.834088 8.936217 8.936426 7.821871 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508008 7.280130 7.282968 33 H 3.139216 3.621659 4.036801 4.063076 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342861 9.153810 10.523851 11.167539 10.521943 38 H 10.066850 10.649173 12.035351 12.863318 12.395615 39 H 8.171936 8.212980 9.498142 10.629541 10.606139 40 H 5.914449 6.148824 7.488507 8.494848 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951189 4.913309 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679515 8.565691 5.249567 5.203898 37 H 9.143883 8.289855 9.273536 5.652608 6.815304 38 H 11.048034 9.038276 10.897391 7.041282 8.943655 39 H 9.463350 7.351788 9.479917 5.038552 8.087417 40 H 7.142116 6.430601 7.563405 2.781928 5.629958 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069717 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155194 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582243 3.800278 2.549823 3.015036 46 H 4.249167 7.395452 6.230514 2.672550 3.062344 47 H 4.431904 8.581359 6.845221 3.908531 2.517634 48 H 3.069277 7.893231 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819054 10.110461 7.368337 5.462801 42 H 11.093415 12.250838 13.935291 11.606032 9.513838 43 H 9.719739 11.165988 13.144024 11.567576 9.251574 44 H 6.045230 7.113526 9.073831 8.325095 6.127997 45 H 4.822876 5.519139 7.348666 6.698205 4.618234 46 H 5.815420 6.883758 8.458289 6.373315 4.036049 47 H 5.374424 6.967099 8.861972 7.529176 5.141317 48 H 6.704220 8.114518 9.926684 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820185741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000006 0.000007 -0.000009 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000185 -0.000000981 -0.000000727 2 9 0.000000012 -0.000000196 -0.000000166 3 9 0.000000965 0.000001258 0.000000539 4 8 0.000000256 0.000000299 0.000000149 5 7 -0.000000580 0.000000229 0.000000589 6 7 -0.000000729 0.000000392 0.000000654 7 7 -0.000000713 0.000000745 0.000001074 8 7 0.000000058 -0.000000319 -0.000000358 9 7 -0.000000314 -0.000000083 0.000000118 10 6 -0.000000839 0.000000604 0.000001029 11 6 -0.000000713 0.000000370 0.000000795 12 6 -0.000000355 -0.000000047 0.000000163 13 6 0.000000057 0.000000094 0.000000020 14 6 0.000000294 -0.000000230 -0.000000427 15 6 0.000000765 -0.000000126 -0.000000553 16 6 0.000000187 -0.000000532 -0.000000412 17 6 -0.000000249 -0.000000986 -0.000000714 18 6 -0.000000146 -0.000000591 -0.000000484 19 6 -0.000000458 -0.000000065 -0.000000157 20 6 -0.000000196 -0.000000496 -0.000000325 21 6 -0.000000410 -0.000000797 -0.000000310 22 6 -0.000000370 -0.000000712 -0.000000340 23 6 -0.000000195 -0.000000315 -0.000000020 24 6 0.000000050 -0.000000049 0.000000146 25 6 0.000000105 -0.000000140 -0.000000180 26 6 0.000000293 0.000000311 0.000000107 27 6 0.000000552 0.000000688 0.000000290 28 6 0.000000683 0.000000928 0.000000362 29 6 0.000000664 0.000000744 0.000000272 30 6 0.000000409 0.000000378 0.000000096 31 6 0.000000227 0.000000181 -0.000000009 32 1 -0.000000952 0.000000784 0.000001223 33 1 -0.000000583 0.000000440 0.000000670 34 1 0.000000150 0.000000168 0.000000062 35 1 0.000000166 -0.000000420 -0.000000473 36 1 -0.000000389 -0.000001230 -0.000000854 37 1 -0.000000642 -0.000001062 -0.000000538 38 1 -0.000000715 -0.000000851 -0.000000383 39 1 0.000000187 0.000000292 0.000000085 40 1 0.000000283 0.000000078 -0.000000122 41 1 0.000000598 0.000000818 0.000000361 42 1 0.000000789 0.000000929 0.000000344 43 1 0.000000356 0.000000244 0.000000010 44 1 -0.000000493 -0.000000217 0.000000092 45 1 -0.000000531 -0.000000247 0.000000080 46 1 0.000000879 0.000000065 -0.000000446 47 1 0.000000868 -0.000000373 -0.000000819 48 1 0.000000908 0.000000023 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000040 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 90 DE= -2.77D-11 DEPred=-3.82D-12 R= 7.26D+00 Trust test= 7.26D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00210 0.00250 0.00307 0.00332 0.00774 Eigenvalues --- 0.00962 0.01119 0.01337 0.01468 0.01624 Eigenvalues --- 0.01796 0.01875 0.02002 0.02052 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02191 0.02203 0.02206 0.02226 0.02230 Eigenvalues --- 0.02237 0.02255 0.02263 0.02293 0.02311 Eigenvalues --- 0.02364 0.02485 0.02538 0.03126 0.04154 Eigenvalues --- 0.04366 0.04613 0.04859 0.05105 0.05415 Eigenvalues --- 0.05518 0.05617 0.05984 0.06497 0.06594 Eigenvalues --- 0.07125 0.08256 0.08482 0.09539 0.12730 Eigenvalues --- 0.14851 0.15543 0.15794 0.15921 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16014 0.16027 0.16204 0.16843 0.18019 Eigenvalues --- 0.19017 0.19289 0.20715 0.22007 0.22058 Eigenvalues --- 0.22449 0.22973 0.23245 0.23512 0.23668 Eigenvalues --- 0.24075 0.24584 0.24812 0.24994 0.24997 Eigenvalues --- 0.25012 0.25251 0.25792 0.25837 0.26676 Eigenvalues --- 0.27240 0.28940 0.29368 0.29873 0.30199 Eigenvalues --- 0.32213 0.33474 0.34147 0.34452 0.34494 Eigenvalues --- 0.34581 0.34706 0.34780 0.34830 0.35363 Eigenvalues --- 0.35417 0.35445 0.35467 0.35482 0.35584 Eigenvalues --- 0.35670 0.35940 0.35968 0.36226 0.36576 Eigenvalues --- 0.38187 0.39790 0.41216 0.42245 0.42366 Eigenvalues --- 0.42987 0.43367 0.45406 0.45820 0.46274 Eigenvalues --- 0.46658 0.46806 0.46882 0.47242 0.47678 Eigenvalues --- 0.47886 0.48114 0.49386 0.51292 0.52264 Eigenvalues --- 0.52856 0.53439 0.54113 0.56108 0.59136 Eigenvalues --- 0.63705 0.66173 1.26916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.76211611D-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= 2.10470065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005887 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.846612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961568 7.975944 6.687828 2 9 0 -2.023068 10.801326 2.789522 3 9 0 2.366663 9.389034 -0.064365 4 8 0 1.086722 8.436983 4.451639 5 7 0 1.114488 11.198066 5.101787 6 7 0 2.091512 10.926214 5.992994 7 7 0 2.730233 12.591017 4.598067 8 7 0 -0.482875 7.381300 6.490176 9 7 0 3.758090 4.204154 11.986502 10 6 0 3.034063 11.786203 5.648959 11 6 0 1.514420 12.187866 4.279501 12 6 0 -0.113704 10.439111 5.102065 13 6 0 -0.055713 9.197585 4.168441 14 6 0 -1.347740 8.334945 4.370525 15 6 0 -1.352056 7.106950 3.450613 16 6 0 -1.466697 7.890386 5.802421 17 6 0 -2.180358 7.281610 8.048473 18 6 0 -0.859635 7.036324 7.770413 19 6 0 2.978139 4.688891 11.273381 20 6 0 0.127335 6.443669 8.683992 21 6 0 -0.105110 6.381549 10.065749 22 6 0 0.823477 5.805705 10.917165 23 6 0 2.016635 5.283181 10.397752 24 6 0 2.264262 5.348952 9.020079 25 6 0 1.326495 5.924167 8.176610 26 6 0 0.056266 9.652056 2.717140 27 6 0 1.174304 9.306636 1.956440 28 6 0 1.280396 9.737398 0.642395 29 6 0 0.304988 10.513588 0.034950 30 6 0 -0.814915 10.866141 0.781481 31 6 0 -0.918332 10.434436 2.093907 32 1 0 3.973767 11.838051 6.181994 33 1 0 0.894747 12.578354 3.484234 34 1 0 0.938632 8.021948 5.322105 35 1 0 -2.212220 8.961772 4.133348 36 1 0 -2.730413 7.073596 8.954844 37 1 0 -1.012283 6.804059 10.485751 38 1 0 0.637257 5.764769 11.985020 39 1 0 3.188366 4.946719 8.618779 40 1 0 1.513979 5.969616 7.109704 41 1 0 1.956494 8.704813 2.401808 42 1 0 0.423435 10.832037 -0.994595 43 1 0 -1.610086 11.470848 0.359347 44 1 0 -0.937195 11.094425 4.812070 45 1 0 -0.271806 10.114797 6.132281 46 1 0 -0.462556 6.499247 3.630759 47 1 0 -2.238556 6.494201 3.634462 48 1 0 -1.357637 7.412374 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905136 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647769 4.245414 4.789462 0.000000 5 N 5.432479 3.917681 5.615128 2.836731 0.000000 6 N 5.892411 5.216090 6.255416 3.095424 1.350085 7 N 7.619882 5.391447 5.667729 4.469739 2.191958 8 N 2.556675 5.269119 7.423805 2.780959 4.364274 9 N 9.351799 12.709402 13.192515 9.045839 10.163795 10 C 7.179479 5.892448 6.231686 4.054995 2.080882 11 C 6.601121 4.081220 5.237266 3.779111 1.347518 12 C 4.085605 3.020716 5.826395 2.423344 1.443769 13 C 4.035309 2.888579 4.880697 1.401383 2.498485 14 C 2.846615 3.006438 5.880148 2.437949 3.846397 15 C 3.718231 3.812572 5.602843 2.952741 5.054448 16 C 1.739513 4.226190 7.166574 2.939954 4.253722 17 C 1.715735 6.330064 9.535973 4.994588 5.905726 18 C 2.544209 6.351228 8.793634 4.094437 5.323422 19 C 8.192200 11.590937 12.288602 8.010108 9.161394 20 C 3.984201 7.639253 9.498606 4.775619 6.034149 21 C 4.702319 8.726768 10.852366 6.096188 7.023331 22 C 6.076495 9.955784 11.653998 6.985410 7.936048 23 C 6.767350 10.230068 11.244396 6.794665 7.990431 24 C 6.296808 9.323595 9.942831 5.638545 7.133522 25 C 4.981340 8.001685 9.000052 4.499683 6.108477 26 C 5.261468 2.376907 3.625450 2.355150 3.032577 27 C 6.423567 3.626473 2.347800 2.643858 3.670735 28 C 7.592381 4.081050 1.341955 4.029755 4.695450 29 C 7.833953 3.618052 2.350530 4.942726 5.176547 30 C 6.917102 2.344368 3.608288 4.794485 4.743186 31 C 5.596706 1.356071 4.067210 3.683607 3.709829 32 H 7.954283 6.967474 6.899092 4.785021 3.122804 33 H 6.805612 3.486273 4.993081 4.257191 2.137746 34 H 4.132660 4.786501 5.737793 0.975652 3.188603 35 H 2.838793 2.285958 6.226518 3.355552 4.123817 36 H 2.450923 7.239303 10.615440 6.058729 6.829389 37 H 4.426878 8.731081 11.375602 6.594147 7.267566 38 H 6.775034 10.816720 12.700938 8.005909 8.782219 39 H 7.122252 9.768096 9.788072 5.827857 7.466562 40 H 4.922790 7.383773 7.992920 3.651816 5.614982 41 H 6.564187 4.514709 2.591989 2.242776 3.770301 42 H 8.867646 4.506202 2.593014 5.986459 6.146332 43 H 7.354627 2.554323 4.508660 5.764023 5.476171 44 H 4.164310 2.314245 6.132166 3.359784 2.074627 45 H 3.481113 3.835659 6.773971 2.735913 2.038921 46 H 4.215610 4.653037 5.478074 2.613221 5.170096 47 H 3.470066 4.394506 6.577950 3.936960 5.960058 48 H 4.611214 3.475399 4.884446 3.350823 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409203 6.406659 0.000000 9 N 9.158914 11.224300 7.634765 0.000000 10 C 1.321493 1.358091 5.699093 9.908387 0.000000 11 C 2.204736 1.319930 5.655029 11.321289 2.084722 12 C 2.427756 3.601762 3.378365 10.062850 3.467303 13 C 3.305710 4.411513 2.978559 10.030031 4.294134 14 C 4.601688 5.898795 2.479991 10.056642 5.722392 15 C 5.736605 6.932295 3.173278 10.363456 6.779836 16 C 4.681177 6.415654 1.303872 8.895480 5.954644 17 C 5.979716 8.013052 2.306442 7.761698 7.296521 18 C 5.196126 7.335226 1.378391 6.864399 6.497907 19 C 8.220268 10.347216 6.488970 1.162684 9.055887 20 C 5.585039 7.826860 2.462587 5.394848 6.797291 21 C 6.485867 8.745983 3.731880 4.832665 7.653283 22 C 7.216300 9.466106 4.877221 3.510043 8.270855 23 C 7.159003 9.356817 5.091051 2.592506 8.116372 24 C 6.348145 8.498166 4.251777 3.513082 7.307205 25 C 5.511252 7.695670 2.870734 4.835946 6.608197 26 C 4.061641 4.396075 4.436532 11.371201 4.692273 27 C 4.445005 4.492913 5.196915 11.546143 4.820960 28 C 5.540768 5.088469 6.546516 12.862524 5.686707 29 C 6.233796 5.569521 7.218165 13.948923 6.370596 30 C 5.967478 5.487222 6.696534 13.814736 6.273236 31 C 4.950140 4.922772 5.370144 12.591615 5.485171 32 H 2.100013 2.149920 6.310251 9.592456 1.081600 33 H 3.233526 2.147043 6.159780 12.272510 3.144870 34 H 3.195933 4.960893 1.948205 8.181630 4.320565 35 H 5.083249 6.149408 3.323126 10.952240 6.148006 36 H 6.845887 8.901802 3.349730 7.715265 8.146577 37 H 6.841825 9.064222 4.071621 5.636329 8.036743 38 H 8.041129 10.273523 5.836196 3.489286 9.063554 39 H 6.622099 8.649352 4.892458 3.495360 7.458028 40 H 5.113556 7.185440 2.522716 5.651198 6.186851 41 H 4.224863 4.530431 4.941352 10.740951 4.604357 42 H 7.184549 6.300253 8.291609 14.951844 7.201570 43 H 6.762872 6.169271 7.455339 14.724568 7.046103 44 H 3.255140 3.966814 4.099968 10.999727 4.117017 45 H 2.502612 4.183026 2.764895 9.243790 3.735768 46 H 5.630404 6.945448 2.992441 9.638451 6.652171 47 H 6.629849 7.923924 3.467632 10.533786 7.737183 48 H 6.094500 6.953717 4.181376 11.328577 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447447 2.969358 2.523794 1.504032 2.481515 17 C 7.206101 4.787713 4.820760 3.915364 4.675137 18 C 6.660405 4.388104 4.276862 3.672044 4.348349 19 C 10.358160 8.983857 8.944985 8.925042 9.262468 20 C 7.370166 5.371393 5.292236 4.935460 5.478758 21 C 8.355649 6.411088 6.535346 6.147802 6.770607 22 C 9.234066 7.494141 7.604150 7.346410 7.885150 23 C 9.239042 7.691961 7.643396 7.547169 7.933282 24 C 8.355005 6.849474 6.613067 6.601596 6.869299 25 C 7.379479 5.649046 5.356415 5.239243 5.559556 26 C 3.316251 2.517184 1.524913 2.537656 2.999820 27 C 3.716689 3.582795 2.533334 3.623906 3.667924 28 C 4.391822 4.724889 3.809145 4.772099 4.662097 29 C 4.720396 5.084929 4.352898 5.125935 5.100758 30 C 4.405554 4.397897 3.851229 4.424035 4.641584 31 C 3.710744 3.113914 2.564684 3.126539 3.619521 32 H 3.128936 4.453168 5.221414 6.623565 7.629427 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332832 2.645470 1.924003 2.496191 3.096281 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126082 5.746109 5.880051 4.951643 5.674287 37 H 8.595764 6.557830 6.822932 6.312855 7.049848 38 H 10.069788 8.353951 8.565241 8.278077 8.865378 39 H 8.606140 7.310084 6.956969 7.078418 7.210546 40 H 6.832034 5.162980 4.640555 4.613819 4.785043 41 H 3.981559 3.819018 2.722644 3.864015 3.820951 42 H 5.553792 6.132876 5.436723 6.177138 6.065354 43 H 5.064016 5.079076 4.700319 5.098261 5.354074 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171982 46 H 6.057201 4.220067 2.781304 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722973 3.030869 2.503319 3.718857 1.402549 22 C 5.979247 4.408028 3.774829 2.452903 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802350 24 C 5.543669 4.943059 3.763991 2.454113 2.424421 25 C 4.159893 3.762590 2.486173 3.720730 1.401893 26 C 3.865470 6.248569 5.763376 10.314050 6.775111 27 C 4.875676 7.243435 6.564565 10.553805 7.385978 28 C 6.130566 8.535673 7.917334 11.890653 8.766155 29 C 6.579041 8.991061 8.560672 12.937356 9.560425 30 C 5.872800 8.217206 7.969609 12.752477 9.104711 31 C 4.530560 6.854917 6.616142 11.508977 7.774887 32 H 6.732517 7.881507 6.995816 8.833120 7.081977 33 H 5.738244 7.638327 7.222415 11.280734 8.078413 34 H 2.456343 4.208239 3.193655 7.119448 3.801506 35 H 2.118839 4.260536 4.331868 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606815 2.938858 37 H 4.829097 2.744591 2.729525 4.584513 2.162162 38 H 6.867999 5.073082 4.649780 2.672765 3.408477 39 H 6.186005 5.882190 4.633842 2.675366 3.408082 40 H 3.779256 4.031220 2.684855 4.595675 2.150788 41 H 4.893434 7.143100 6.287795 9.791639 6.922747 42 H 7.643647 10.057950 9.637379 13.955931 10.631109 43 H 6.516696 8.774827 8.669030 13.644153 9.878810 44 H 3.395148 5.153379 5.022548 9.905011 6.144471 45 H 2.546484 3.916799 3.536385 8.150676 4.488621 46 H 2.767614 4.804075 4.193193 8.574698 5.087851 47 H 2.691681 4.484071 4.393338 9.424763 5.576536 48 H 3.436137 5.708144 5.405113 10.243417 6.527935 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045143 9.089744 9.051074 7.944747 6.731750 27 C 8.715156 9.626744 9.389008 8.169840 7.082004 28 C 10.098563 11.010808 10.749377 9.508525 8.444362 29 C 10.856283 11.868260 11.733481 10.547264 9.401750 30 C 10.335039 11.446590 11.474310 10.382447 9.148589 31 C 8.979839 10.114788 10.203103 9.163129 7.898168 32 H 7.841825 8.290680 8.035503 7.285983 6.779423 33 H 9.094858 10.055959 10.113106 9.207899 8.153711 34 H 5.126643 6.019110 5.867293 4.751549 3.563611 35 H 6.803738 8.074428 8.405832 7.547947 6.172319 36 H 2.933471 4.253044 5.274660 5.284451 4.287812 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156595 1.084804 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269448 9.066414 8.697488 7.426846 6.440282 42 H 11.933877 12.934994 12.771596 11.564885 10.440963 43 H 11.062557 12.226349 12.337338 11.291434 10.024908 44 H 7.106667 8.266965 8.584609 7.808145 6.570844 45 H 5.425597 6.531694 6.839278 6.122443 4.929019 46 H 6.445985 7.431460 7.308721 6.148455 4.918962 47 H 6.776854 7.930186 8.081790 7.112795 5.802210 48 H 7.834092 8.936227 8.936449 7.821905 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508007 7.280130 7.282969 33 H 3.139220 3.621663 4.036806 4.063081 3.627602 34 H 3.197135 3.610217 4.995925 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302259 8.319311 9.606208 10.030539 9.211753 37 H 8.342914 9.153863 10.523902 11.167590 10.521992 38 H 10.066885 10.649210 12.035388 12.863354 12.395648 39 H 8.171879 8.212922 9.498088 10.629489 10.606086 40 H 5.914383 6.148757 7.488447 8.494792 8.333434 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323264 3.655692 4.738546 5.443703 5.226117 47 H 4.009955 4.730027 5.643918 5.965030 5.411110 48 H 2.667389 3.193271 3.931820 4.240537 3.853224 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951172 4.913301 0.000000 35 H 2.828817 7.122947 4.811887 3.496324 0.000000 36 H 7.851837 8.679560 8.565729 5.249576 5.203898 37 H 9.143934 8.290000 9.273645 5.652659 6.815321 38 H 11.048067 9.038372 10.897459 7.041315 8.943663 39 H 9.463296 7.351547 9.479773 5.038491 8.087402 40 H 7.142058 6.430377 7.563260 2.781834 5.629943 41 H 3.369128 5.308142 4.159719 3.167094 4.521331 42 H 3.390762 8.069718 4.830286 6.932729 6.061384 43 H 2.135737 8.075734 4.155199 6.558952 4.571774 44 H 2.797205 5.152399 2.705773 3.635791 2.575764 45 H 4.102272 4.582244 3.800278 2.549817 3.015031 46 H 4.249160 7.395444 6.230512 2.672564 3.062344 47 H 4.431902 8.581353 6.845223 3.908539 2.517636 48 H 3.069272 7.893228 5.738729 3.764929 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316959 0.000000 38 H 4.715527 2.459454 0.000000 39 H 6.298292 4.957897 4.302202 0.000000 40 H 4.757959 4.298370 4.957753 2.475318 0.000000 41 H 8.220112 8.819106 10.110500 7.368278 5.462729 42 H 11.093420 12.250887 13.935327 11.605980 9.513784 43 H 9.719749 11.166036 13.144055 11.567525 9.251523 44 H 6.045268 7.113616 9.073883 8.324997 6.127891 45 H 4.822915 5.519239 7.348721 6.698096 4.618107 46 H 5.815405 6.883751 8.458294 6.373376 4.036120 47 H 5.374392 6.967060 8.861953 7.529250 5.141403 48 H 6.704202 8.114514 9.926688 8.087079 5.700477 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496662 6.399371 6.061005 4.768274 4.400705 47 H 4.899458 6.879766 5.990690 4.923654 4.818291 48 H 3.557227 5.138034 4.550287 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722007 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823900469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000023 -0.000022 0.000028 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000000976 -0.000000863 2 9 0.000000031 -0.000000211 -0.000000224 3 9 0.000000956 0.000001283 0.000000524 4 8 0.000000227 0.000000355 0.000000093 5 7 -0.000000625 0.000000349 0.000000357 6 7 -0.000000539 0.000000323 0.000000791 7 7 -0.000000954 0.000000655 0.000001062 8 7 0.000000053 -0.000000348 -0.000000323 9 7 -0.000000363 -0.000000070 0.000000071 10 6 -0.000000850 0.000000612 0.000001065 11 6 -0.000000484 0.000000533 0.000000798 12 6 -0.000000530 -0.000000239 0.000000192 13 6 0.000000212 0.000000290 -0.000000035 14 6 0.000000197 -0.000000399 -0.000000223 15 6 0.000000828 -0.000000118 -0.000000507 16 6 -0.000000138 -0.000000408 -0.000000586 17 6 -0.000000320 -0.000000911 -0.000000695 18 6 -0.000000078 -0.000000676 -0.000000457 19 6 -0.000000067 -0.000000295 0.000000201 20 6 -0.000000094 -0.000000533 -0.000000279 21 6 -0.000000500 -0.000000689 -0.000000474 22 6 -0.000000475 -0.000000614 -0.000000261 23 6 -0.000000345 -0.000000236 -0.000000163 24 6 -0.000000039 -0.000000018 -0.000000213 25 6 0.000000083 -0.000000195 -0.000000126 26 6 0.000000305 0.000000309 0.000000120 27 6 0.000000564 0.000000706 0.000000252 28 6 0.000000699 0.000000863 0.000000487 29 6 0.000000641 0.000000790 0.000000233 30 6 0.000000432 0.000000371 0.000000063 31 6 0.000000208 0.000000167 0.000000108 32 1 -0.000000965 0.000000804 0.000001220 33 1 -0.000000578 0.000000373 0.000000694 34 1 0.000000149 0.000000152 0.000000093 35 1 0.000000165 -0.000000452 -0.000000477 36 1 -0.000000345 -0.000001263 -0.000000813 37 1 -0.000000639 -0.000000972 -0.000000516 38 1 -0.000000689 -0.000000822 -0.000000261 39 1 0.000000217 0.000000205 0.000000099 40 1 0.000000247 0.000000034 -0.000000120 41 1 0.000000595 0.000000840 0.000000364 42 1 0.000000785 0.000000926 0.000000347 43 1 0.000000340 0.000000245 -0.000000005 44 1 -0.000000469 -0.000000210 0.000000077 45 1 -0.000000510 -0.000000217 0.000000134 46 1 0.000000835 0.000000063 -0.000000477 47 1 0.000000864 -0.000000384 -0.000000837 48 1 0.000000913 0.000000007 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000063 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 91 DE= -9.55D-12 DEPred=-2.85D-11 R= 3.35D-01 Trust test= 3.35D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00241 0.00293 0.00308 0.00348 0.00766 Eigenvalues --- 0.00963 0.01112 0.01311 0.01452 0.01622 Eigenvalues --- 0.01796 0.01875 0.02005 0.02050 0.02068 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02191 0.02203 0.02205 0.02225 0.02230 Eigenvalues --- 0.02236 0.02255 0.02263 0.02293 0.02309 Eigenvalues --- 0.02363 0.02483 0.02535 0.03127 0.04153 Eigenvalues --- 0.04335 0.04613 0.04867 0.05105 0.05404 Eigenvalues --- 0.05520 0.05617 0.05985 0.06494 0.06584 Eigenvalues --- 0.07129 0.08236 0.08453 0.09490 0.12716 Eigenvalues --- 0.14933 0.15385 0.15789 0.15915 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16025 0.16201 0.16891 0.17994 Eigenvalues --- 0.19023 0.19154 0.20711 0.21832 0.22047 Eigenvalues --- 0.22457 0.22971 0.23230 0.23470 0.23672 Eigenvalues --- 0.24056 0.24567 0.24792 0.24981 0.24996 Eigenvalues --- 0.25010 0.25188 0.25767 0.25834 0.26455 Eigenvalues --- 0.27234 0.28940 0.29359 0.29871 0.30171 Eigenvalues --- 0.32132 0.33474 0.34152 0.34447 0.34496 Eigenvalues --- 0.34581 0.34705 0.34774 0.34810 0.35365 Eigenvalues --- 0.35417 0.35443 0.35467 0.35477 0.35585 Eigenvalues --- 0.35668 0.35937 0.35966 0.36224 0.36564 Eigenvalues --- 0.38055 0.39683 0.41117 0.42160 0.42367 Eigenvalues --- 0.42977 0.43258 0.45404 0.45681 0.46312 Eigenvalues --- 0.46672 0.46806 0.46871 0.47192 0.47685 Eigenvalues --- 0.47878 0.48105 0.49306 0.51290 0.52197 Eigenvalues --- 0.52716 0.53436 0.54102 0.56034 0.59075 Eigenvalues --- 0.63629 0.66115 1.26903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.01819813D-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= 2.41015915D-03 Quartic linear search produced a step of -0.36360. Iteration 1 RMS(Cart)= 0.00002121 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 -0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 -0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 -0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 -0.00000 0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 -0.00000 0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 -0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 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0.00000 2.09464 A58 2.09758 0.00000 -0.00000 0.00000 -0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 0.00000 2.09096 A60 2.09223 -0.00000 -0.00000 0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 -0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 0.00000 2.10022 A63 2.10854 0.00000 -0.00000 0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 -0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 -0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 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0.00432 0.00000 -0.00000 0.00000 -0.00000 0.00432 D101 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D102 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 -0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 -0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 -0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.833192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975959 6.687833 2 9 0 -2.023072 10.801314 2.789515 3 9 0 2.366676 9.389046 -0.064358 4 8 0 1.086725 8.436988 4.451642 5 7 0 1.114477 11.198072 5.101788 6 7 0 2.091499 10.926226 5.992999 7 7 0 2.730216 12.591032 4.598074 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758084 4.204130 11.986495 10 6 0 3.034047 11.786220 5.648967 11 6 0 1.514406 12.187874 4.279503 12 6 0 -0.113712 10.439111 5.102063 13 6 0 -0.055713 9.197585 4.168441 14 6 0 -1.347737 8.334940 4.370523 15 6 0 -1.352047 7.106944 3.450612 16 6 0 -1.466695 7.890384 5.802420 17 6 0 -2.180350 7.281627 8.048479 18 6 0 -0.859631 7.036328 7.770414 19 6 0 2.978135 4.688872 11.273376 20 6 0 0.127338 6.443669 8.683991 21 6 0 -0.105092 6.381579 10.065752 22 6 0 0.823494 5.805730 10.917167 23 6 0 2.016634 5.283169 10.397748 24 6 0 2.264245 5.348909 9.020071 25 6 0 1.326480 5.924131 8.176603 26 6 0 0.056268 9.652056 2.717139 27 6 0 1.174310 9.306641 1.956443 28 6 0 1.280404 9.737404 0.642399 29 6 0 0.304994 10.513589 0.034950 30 6 0 -0.814914 10.866135 0.781478 31 6 0 -0.918332 10.434430 2.093903 32 1 0 3.973749 11.838075 6.182005 33 1 0 0.894734 12.578357 3.484234 34 1 0 0.938634 8.021950 5.322107 35 1 0 -2.212219 8.961763 4.133344 36 1 0 -2.730402 7.073621 8.954853 37 1 0 -1.012249 6.804118 10.485757 38 1 0 0.637287 5.764817 11.985025 39 1 0 3.188334 4.946648 8.618767 40 1 0 1.513951 5.969557 7.109694 41 1 0 1.956502 8.704824 2.401815 42 1 0 0.423443 10.832038 -0.994594 43 1 0 -1.610087 11.470838 0.359341 44 1 0 -0.937205 11.094421 4.812066 45 1 0 -0.271814 10.114798 6.132280 46 1 0 -0.462545 6.499244 3.630760 47 1 0 -2.238545 6.494191 3.634460 48 1 0 -1.357627 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245414 4.789461 0.000000 5 N 5.432461 3.917683 5.615126 2.836732 0.000000 6 N 5.892392 5.216092 6.255415 3.095426 1.350085 7 N 7.619863 5.391449 5.667728 4.469741 2.191957 8 N 2.556675 5.269120 7.423805 2.780960 4.364280 9 N 9.351799 12.709408 13.192514 9.045842 10.163811 10 C 7.179460 5.892449 6.231686 4.054998 2.080883 11 C 6.601103 4.081221 5.237264 3.779113 1.347518 12 C 4.085588 3.020717 5.826394 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006437 5.880150 2.437950 3.846397 15 C 3.718241 3.812571 5.602848 2.952742 5.054449 16 C 1.739513 4.226188 7.166575 2.939954 4.253720 17 C 1.715735 6.330058 9.535972 4.994584 5.905710 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590941 12.288601 8.010110 9.161408 20 C 3.984201 7.639253 9.498604 4.775618 6.034150 21 C 4.702319 8.726760 10.852356 6.096177 7.023311 22 C 6.076496 9.955779 11.653988 6.985401 7.936035 23 C 6.767349 10.230072 11.244395 6.794666 7.990441 24 C 6.296806 9.323606 9.942839 5.638557 7.133555 25 C 4.981338 8.001696 9.000060 4.499697 6.108509 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670733 28 C 7.592380 4.081050 1.341955 4.029755 4.695449 29 C 7.833951 3.618052 2.350530 4.942725 5.176546 30 C 6.917098 2.344368 3.608288 4.794485 4.743186 31 C 5.596700 1.356071 4.067210 3.683607 3.709829 32 H 7.954264 6.967476 6.899092 4.785024 3.122805 33 H 6.805595 3.486274 4.993078 4.257192 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285957 6.226519 3.355552 4.123817 36 H 2.450924 7.239296 10.615439 6.058724 6.829370 37 H 4.426879 8.731065 11.375584 6.594127 7.267525 38 H 6.775035 10.816711 12.700923 8.005895 8.782193 39 H 7.122250 9.768114 9.788088 5.827878 7.466614 40 H 4.922786 7.383791 7.992938 3.651846 5.615037 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146331 43 H 7.354623 2.554323 4.508660 5.764023 5.476172 44 H 4.164292 2.314246 6.132164 3.359784 2.074627 45 H 3.481093 3.835660 6.773970 2.735913 2.038921 46 H 4.215621 4.653037 5.478079 2.613223 5.170097 47 H 3.470082 4.394504 6.577955 3.936961 5.960059 48 H 4.611223 3.475397 4.884452 3.350824 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409209 6.406665 0.000000 9 N 9.158934 11.224322 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908410 0.000000 11 C 2.204736 1.319930 5.655034 11.321306 2.084722 12 C 2.427757 3.601762 3.378369 10.062862 3.467303 13 C 3.305711 4.411514 2.978561 10.030035 4.294136 14 C 4.601689 5.898796 2.479990 10.056641 5.722393 15 C 5.736607 6.932298 3.173273 10.363448 6.779838 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979698 8.013035 2.306442 7.761698 7.296503 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220285 10.347234 6.488971 1.162684 9.055907 20 C 5.585041 7.826862 2.462587 5.394848 6.797292 21 C 6.485842 8.745958 3.731878 4.832666 7.653257 22 C 7.216283 9.466089 4.877219 3.510043 8.270837 23 C 7.159016 9.356830 5.091051 2.592506 8.116386 24 C 6.348186 8.498207 4.251779 3.513082 7.307250 25 C 5.511291 7.695707 2.870737 4.835946 6.608238 26 C 4.061641 4.396077 4.436532 11.371204 4.692274 27 C 4.445005 4.492914 5.196915 11.546144 4.820961 28 C 5.540767 5.088469 6.546516 12.862524 5.686707 29 C 6.233796 5.569521 7.218165 13.948925 6.370596 30 C 5.967479 5.487223 6.696535 13.814739 6.273237 31 C 4.950141 4.922774 5.370145 12.591619 5.485172 32 H 2.100013 2.149920 6.310257 9.592483 1.081600 33 H 3.233526 2.147043 6.159784 12.272526 3.144870 34 H 3.195937 4.960897 1.948205 8.181633 4.320570 35 H 5.083249 6.149408 3.323126 10.952240 6.148006 36 H 6.845865 8.901780 3.349730 7.715262 8.146554 37 H 6.841776 9.064173 4.071616 5.636331 8.036691 38 H 8.041098 10.273490 5.836193 3.489286 9.063519 39 H 6.622164 8.649419 4.892461 3.495360 7.458101 40 H 5.113623 7.185504 2.522720 5.651199 6.186921 41 H 4.224862 4.530430 4.941352 10.740951 4.604357 42 H 7.184548 6.300253 8.291609 14.951845 7.201570 43 H 6.762872 6.169272 7.455340 14.724571 7.046104 44 H 3.255140 3.966813 4.099973 10.999739 4.117017 45 H 2.502612 4.183026 2.764901 9.243803 3.735768 46 H 5.630407 6.945452 2.992435 9.638441 6.652175 47 H 6.629851 7.923926 3.467626 10.533775 7.737185 48 H 6.094502 6.953720 4.181372 11.328569 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206085 4.787699 4.820754 3.915364 4.675144 18 C 6.660401 4.388100 4.276859 3.672043 4.348349 19 C 10.358175 8.983867 8.944989 8.925041 9.262461 20 C 7.370167 5.371394 5.292235 4.935459 5.478756 21 C 8.355628 6.411073 6.535336 6.147799 6.770608 22 C 9.234052 7.494131 7.604143 7.346407 7.885149 23 C 9.239053 7.691969 7.643399 7.547168 7.933275 24 C 8.355039 6.849497 6.613080 6.601597 6.869288 25 C 7.379511 5.649070 5.356428 5.239245 5.559545 26 C 3.316251 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582794 2.533334 3.623907 3.667927 28 C 4.391821 4.724888 3.809145 4.772100 4.662101 29 C 4.720396 5.084928 4.352897 5.125936 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641585 31 C 3.710745 3.113915 2.564684 3.126539 3.619521 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865433 3.577863 4.880653 5.914856 34 H 4.332835 2.645472 1.924003 2.496191 3.096280 35 H 4.931216 2.743120 2.169646 1.093842 2.155545 36 H 8.126062 5.746092 5.880045 4.951643 5.674296 37 H 8.595721 6.557797 6.822912 6.312849 7.049853 38 H 10.069760 8.353932 8.565228 8.278073 8.865380 39 H 8.606196 7.310121 6.956990 7.078421 7.210531 40 H 6.832090 5.163021 4.640580 4.613822 4.785026 41 H 3.981558 3.819016 2.722644 3.864017 3.820955 42 H 5.553791 6.132875 5.436723 6.177140 6.065357 43 H 5.064017 5.079076 4.700319 5.098261 5.354075 44 H 2.736724 1.091636 2.188439 2.824577 4.233866 45 H 3.304696 1.091569 2.178220 2.725673 4.171982 46 H 6.057204 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829182 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543670 4.943057 3.763990 2.454113 2.424421 25 C 4.159895 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314053 6.775110 27 C 4.875677 7.243433 6.564563 10.553805 7.385977 28 C 6.130567 8.535671 7.917333 11.890653 8.766154 29 C 6.579041 8.991059 8.560671 12.937357 9.560424 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530559 6.854913 6.616140 11.508980 7.774886 32 H 6.732516 7.881489 6.995811 8.833142 7.081979 33 H 5.738242 7.638313 7.222411 11.280748 8.078414 34 H 2.456342 4.208235 3.193652 7.119450 3.801505 35 H 2.118838 4.260535 4.331867 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829094 2.744595 2.729525 4.584514 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186007 5.882187 4.633842 2.675366 3.408082 40 H 3.779258 4.031216 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791639 6.922745 42 H 7.643647 10.057948 9.637378 13.955931 10.631108 43 H 6.516696 8.774824 8.669029 13.644156 9.878809 44 H 3.395146 5.153365 5.022545 9.905022 6.144473 45 H 2.546481 3.916782 3.536380 8.150688 4.488623 46 H 2.767615 4.804083 4.193193 8.574689 5.087847 47 H 2.691683 4.484083 4.393339 9.424753 5.576533 48 H 3.436137 5.708150 5.405113 10.243409 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045133 9.089736 9.051075 7.944758 6.731761 27 C 8.715145 9.626734 9.389008 8.169849 7.082014 28 C 10.098552 11.010799 10.749376 9.508534 8.444371 29 C 10.856273 11.868252 11.733481 10.547273 9.401758 30 C 10.335030 11.446583 11.474312 10.382457 9.148598 31 C 8.979830 10.114782 10.203105 9.163139 7.898178 32 H 7.841797 8.290660 8.035520 7.286034 6.779468 33 H 9.094839 10.055946 10.113116 9.207930 8.153739 34 H 5.126632 6.019102 5.867294 4.751561 3.563624 35 H 6.803735 8.074426 8.405832 7.547950 6.172321 36 H 2.933474 4.253045 5.274657 5.284447 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269436 9.066404 8.697487 7.426855 6.440292 42 H 11.933868 12.934986 12.771596 11.564894 10.440971 43 H 11.062549 12.226343 12.337340 11.291444 10.024918 44 H 7.106653 8.266956 8.584617 7.808168 6.570866 45 H 5.425581 6.531685 6.839287 6.122469 4.929045 46 H 6.445986 7.431458 7.308713 6.148440 4.918948 47 H 6.776859 7.930188 8.081781 7.112777 5.802193 48 H 7.834092 8.936225 8.936443 7.821895 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665720 6.508008 7.280131 7.282970 33 H 3.139219 3.621662 4.036804 4.063080 3.627602 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040596 4.998673 5.053845 4.100500 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342895 9.153844 10.523884 11.167572 10.521975 38 H 10.066872 10.649195 12.035374 12.863341 12.395637 39 H 8.171897 8.212940 9.498104 10.629505 10.606103 40 H 5.914404 6.148779 7.488466 8.494810 8.333451 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323266 3.655696 4.738550 5.443706 5.226118 47 H 4.009957 4.730031 5.643923 5.965033 5.411111 48 H 2.667391 3.193276 3.931825 4.240540 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951177 4.913304 0.000000 35 H 2.828817 7.122947 4.811886 3.496324 0.000000 36 H 7.851832 8.679535 8.565711 5.249571 5.203897 37 H 9.143916 8.289944 9.273605 5.652640 6.815315 38 H 11.048056 9.038334 10.897434 7.041302 8.943660 39 H 9.463314 7.351629 9.479822 5.038512 8.087407 40 H 7.142076 6.430452 7.563309 2.781866 5.629947 41 H 3.369128 5.308143 4.159717 3.167093 4.521333 42 H 3.390762 8.069718 4.830284 6.932729 6.061385 43 H 2.135737 8.075735 4.155199 6.558952 4.571774 44 H 2.797205 5.152399 2.705772 3.635793 2.575763 45 H 4.102272 4.582244 3.800277 2.549819 3.015030 46 H 4.249161 7.395449 6.230514 2.672562 3.062344 47 H 4.431903 8.581356 6.845223 3.908538 2.517636 48 H 3.069273 7.893232 5.738731 3.764928 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316970 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298286 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819087 10.110484 7.368296 5.462752 42 H 11.093418 12.250870 13.935314 11.605996 9.513801 43 H 9.719746 11.166020 13.144044 11.567541 9.251539 44 H 6.045252 7.113586 9.073866 8.325032 6.127927 45 H 4.822896 5.519204 7.348702 6.698135 4.618151 46 H 5.815414 6.883756 8.458295 6.373357 4.036098 47 H 5.374406 6.967074 8.861960 7.529225 5.141374 48 H 6.704210 8.114517 9.926688 8.087066 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518985 0.000000 45 H 4.568347 7.196537 6.079198 1.773519 0.000000 46 H 3.496667 6.399374 6.061005 4.768274 4.400706 47 H 4.899463 6.879770 5.990691 4.923653 4.818291 48 H 3.557232 5.138038 4.550287 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823662154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000009 0.000008 -0.000010 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1334 708. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000130 -0.000000927 -0.000000712 2 9 0.000000005 -0.000000197 -0.000000183 3 9 0.000000938 0.000001269 0.000000549 4 8 0.000000230 0.000000357 0.000000141 5 7 -0.000000512 0.000000128 0.000000579 6 7 -0.000000785 0.000000392 0.000000647 7 7 -0.000000706 0.000000702 0.000001106 8 7 0.000000130 -0.000000356 -0.000000323 9 7 -0.000000366 -0.000000042 0.000000063 10 6 -0.000000856 0.000000655 0.000000991 11 6 -0.000000693 0.000000443 0.000000827 12 6 -0.000000335 0.000000013 0.000000195 13 6 0.000000112 0.000000046 0.000000026 14 6 0.000000266 -0.000000263 -0.000000402 15 6 0.000000787 -0.000000082 -0.000000530 16 6 0.000000113 -0.000000493 -0.000000401 17 6 -0.000000370 -0.000001032 -0.000000711 18 6 -0.000000105 -0.000000534 -0.000000583 19 6 -0.000000229 -0.000000216 0.000000056 20 6 -0.000000208 -0.000000526 -0.000000233 21 6 -0.000000419 -0.000000696 -0.000000336 22 6 -0.000000498 -0.000000667 -0.000000320 23 6 -0.000000269 -0.000000277 -0.000000064 24 6 0.000000078 -0.000000036 0.000000010 25 6 0.000000048 -0.000000205 -0.000000253 26 6 0.000000272 0.000000329 0.000000114 27 6 0.000000572 0.000000684 0.000000270 28 6 0.000000731 0.000000905 0.000000358 29 6 0.000000637 0.000000766 0.000000276 30 6 0.000000416 0.000000379 0.000000091 31 6 0.000000218 0.000000188 -0.000000018 32 1 -0.000000961 0.000000780 0.000001218 33 1 -0.000000596 0.000000429 0.000000636 34 1 0.000000129 0.000000133 0.000000055 35 1 0.000000136 -0.000000462 -0.000000498 36 1 -0.000000369 -0.000001253 -0.000000866 37 1 -0.000000611 -0.000001038 -0.000000539 38 1 -0.000000696 -0.000000845 -0.000000327 39 1 0.000000231 0.000000248 0.000000079 40 1 0.000000283 0.000000074 -0.000000127 41 1 0.000000595 0.000000817 0.000000370 42 1 0.000000790 0.000000926 0.000000342 43 1 0.000000353 0.000000242 0.000000009 44 1 -0.000000521 -0.000000216 0.000000098 45 1 -0.000000526 -0.000000247 0.000000104 46 1 0.000000893 0.000000049 -0.000000437 47 1 0.000000881 -0.000000363 -0.000000830 48 1 0.000000918 0.000000018 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000023 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 92 DE= -2.77D-11 DEPred=-2.83D-11 R= 9.79D-01 Trust test= 9.79D-01 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00245 0.00250 0.00307 0.00333 0.00774 Eigenvalues --- 0.00963 0.01118 0.01342 0.01465 0.01623 Eigenvalues --- 0.01796 0.01875 0.02002 0.02052 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02181 Eigenvalues --- 0.02191 0.02203 0.02206 0.02226 0.02230 Eigenvalues --- 0.02237 0.02255 0.02263 0.02293 0.02310 Eigenvalues --- 0.02363 0.02485 0.02540 0.03126 0.04153 Eigenvalues --- 0.04369 0.04611 0.04858 0.05105 0.05412 Eigenvalues --- 0.05515 0.05617 0.05986 0.06494 0.06585 Eigenvalues --- 0.07116 0.08257 0.08480 0.09538 0.12731 Eigenvalues --- 0.14765 0.15542 0.15796 0.15920 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16014 0.16025 0.16201 0.16818 0.18025 Eigenvalues --- 0.19018 0.19307 0.20731 0.21992 0.22056 Eigenvalues --- 0.22453 0.22974 0.23230 0.23505 0.23667 Eigenvalues --- 0.24072 0.24584 0.24804 0.24993 0.24997 Eigenvalues --- 0.25011 0.25225 0.25791 0.25843 0.26654 Eigenvalues --- 0.27240 0.28940 0.29358 0.29885 0.30190 Eigenvalues --- 0.32193 0.33472 0.34146 0.34448 0.34489 Eigenvalues --- 0.34580 0.34702 0.34778 0.34824 0.35364 Eigenvalues --- 0.35417 0.35444 0.35465 0.35482 0.35585 Eigenvalues --- 0.35671 0.35942 0.35965 0.36227 0.36576 Eigenvalues --- 0.38191 0.39780 0.41113 0.42133 0.42369 Eigenvalues --- 0.42986 0.43354 0.45405 0.45798 0.46298 Eigenvalues --- 0.46654 0.46805 0.46872 0.47246 0.47681 Eigenvalues --- 0.47873 0.48109 0.49338 0.51285 0.52277 Eigenvalues --- 0.52827 0.53431 0.54095 0.56111 0.59135 Eigenvalues --- 0.63649 0.66157 1.26868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.41230544D-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= 2.45118063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000834 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 -0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 -0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 -0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 -0.00000 0.00000 -0.00000 -0.00000 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 0.00000 0.00000 0.00000 0.00000 1.23065 D6 -0.87695 -0.00000 0.00000 0.00000 0.00000 -0.87695 D7 -2.97333 0.00000 0.00000 0.00000 0.00000 -2.97333 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 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D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.587979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975959 6.687832 2 9 0 -2.023073 10.801313 2.789514 3 9 0 2.366676 9.389049 -0.064357 4 8 0 1.086726 8.436991 4.451643 5 7 0 1.114474 11.198074 5.101789 6 7 0 2.091495 10.926231 5.993001 7 7 0 2.730212 12.591035 4.598074 8 7 0 -0.482872 7.381292 6.490172 9 7 0 3.758081 4.204126 11.986495 10 6 0 3.034043 11.786225 5.648969 11 6 0 1.514403 12.187877 4.279503 12 6 0 -0.113714 10.439112 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352041 7.106942 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180349 7.281626 8.048478 18 6 0 -0.859630 7.036327 7.770413 19 6 0 2.978133 4.688868 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105085 6.381591 10.065753 22 6 0 0.823499 5.805741 10.917168 23 6 0 2.016632 5.283166 10.397748 24 6 0 2.264237 5.348892 9.020069 25 6 0 1.326473 5.924115 8.176601 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306644 1.956444 28 6 0 1.280404 9.737406 0.642399 29 6 0 0.304994 10.513590 0.034950 30 6 0 -0.814914 10.866135 0.781477 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973744 11.838081 6.182008 33 1 0 0.894731 12.578358 3.484233 34 1 0 0.938635 8.021951 5.322107 35 1 0 -2.212218 8.961760 4.133341 36 1 0 -2.730401 7.073619 8.954852 37 1 0 -1.012236 6.804143 10.485759 38 1 0 0.637298 5.764840 11.985028 39 1 0 3.188321 4.946619 8.618763 40 1 0 1.513939 5.969530 7.109690 41 1 0 1.956503 8.704827 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470837 0.359340 44 1 0 -0.937208 11.094421 4.812067 45 1 0 -0.271816 10.114799 6.132281 46 1 0 -0.462538 6.499243 3.630764 47 1 0 -2.238538 6.494188 3.634459 48 1 0 -1.357618 7.412363 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432459 3.917683 5.615127 2.836731 0.000000 6 N 5.892390 5.216091 6.255417 3.095426 1.350085 7 N 7.619861 5.391448 5.667729 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364281 9 N 9.351798 12.709409 13.192516 9.045843 10.163816 10 C 7.179458 5.892449 6.231687 4.054997 2.080882 11 C 6.601101 4.081221 5.237264 3.779111 1.347518 12 C 4.085586 3.020717 5.826395 2.423343 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718243 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994584 5.905709 18 C 2.544208 6.351226 8.793633 4.094435 5.323418 19 C 8.192199 11.590943 12.288603 8.010112 9.161412 20 C 3.984201 7.639254 9.498605 4.775618 6.034152 21 C 4.702319 8.726757 10.852352 6.096173 7.023302 22 C 6.076496 9.955776 11.653986 6.985398 7.936029 23 C 6.767348 10.230073 11.244396 6.794667 7.990445 24 C 6.296806 9.323612 9.942844 5.638564 7.133569 25 C 4.981338 8.001702 9.000066 4.499704 6.108524 26 C 5.261462 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917097 2.344368 3.608288 4.794485 4.743186 31 C 5.596699 1.356071 4.067210 3.683607 3.709829 32 H 7.954262 6.967476 6.899094 4.785024 3.122804 33 H 6.805593 3.486274 4.993076 4.257190 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829370 37 H 4.426880 8.731056 11.375576 6.594118 7.267507 38 H 6.775036 10.816705 12.700918 8.005890 8.782181 39 H 7.122249 9.768123 9.788098 5.827889 7.466635 40 H 4.922785 7.383801 7.992949 3.651861 5.615062 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354622 2.554323 4.508660 5.764023 5.476172 44 H 4.164289 2.314246 6.132166 3.359784 2.074628 45 H 3.481091 3.835661 6.773970 2.735913 2.038921 46 H 4.215621 4.653040 5.478079 2.613221 5.170096 47 H 3.470086 4.394506 6.577952 3.936960 5.960058 48 H 4.611225 3.475402 4.884448 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406666 0.000000 9 N 9.158939 11.224327 7.634765 0.000000 10 C 1.321493 1.358091 5.699101 9.908416 0.000000 11 C 2.204736 1.319930 5.655035 11.321311 2.084722 12 C 2.427756 3.601762 3.378371 10.062865 3.467303 13 C 3.305712 4.411514 2.978561 10.030037 4.294135 14 C 4.601689 5.898796 2.479989 10.056641 5.722393 15 C 5.736606 6.932297 3.173270 10.363444 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979698 8.013034 2.306442 7.761697 7.296502 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220290 10.347239 6.488971 1.162684 9.055913 20 C 5.585044 7.826864 2.462587 5.394847 6.797295 21 C 6.485833 8.745949 3.731877 4.832666 7.653246 22 C 7.216276 9.466082 4.877218 3.510043 8.270829 23 C 7.159021 9.356835 5.091051 2.592506 8.116391 24 C 6.348203 8.498224 4.251780 3.513082 7.307269 25 C 5.511309 7.695724 2.870738 4.835946 6.608257 26 C 4.061642 4.396076 4.436533 11.371206 4.692274 27 C 4.445006 4.492913 5.196915 11.546146 4.820961 28 C 5.540768 5.088469 6.546516 12.862526 5.686708 29 C 6.233797 5.569521 7.218165 13.948927 6.370597 30 C 5.967479 5.487223 6.696535 13.814741 6.273237 31 C 4.950141 4.922773 5.370146 12.591621 5.485172 32 H 2.100013 2.149920 6.310259 9.592490 1.081600 33 H 3.233526 2.147043 6.159785 12.272530 3.144870 34 H 3.195939 4.960897 1.948205 8.181634 4.320571 35 H 5.083250 6.149409 3.323127 10.952241 6.148007 36 H 6.845865 8.901780 3.349730 7.715261 8.146553 37 H 6.841756 9.064153 4.071614 5.636331 8.036669 38 H 8.041084 10.273476 5.836192 3.489286 9.063504 39 H 6.622190 8.649445 4.892463 3.495360 7.458129 40 H 5.113653 7.185532 2.522723 5.651199 6.186952 41 H 4.224864 4.530430 4.941352 10.740953 4.604358 42 H 7.184550 6.300254 8.291609 14.951847 7.201571 43 H 6.762873 6.169272 7.455340 14.724573 7.046104 44 H 3.255140 3.966814 4.099974 10.999742 4.117017 45 H 2.502611 4.183026 2.764903 9.243806 3.735767 46 H 5.630405 6.945450 2.992430 9.638435 6.652173 47 H 6.629850 7.923925 3.467624 10.533772 7.737184 48 H 6.094500 6.953718 4.181369 11.328564 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206085 4.787699 4.820754 3.915364 4.675144 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358180 8.983870 8.944990 8.925041 9.262457 20 C 7.370170 5.371395 5.292236 4.935459 5.478753 21 C 8.355620 6.411066 6.535332 6.147797 6.770607 22 C 9.234045 7.494127 7.604140 7.346405 7.885147 23 C 9.239057 7.691972 7.643400 7.547168 7.933272 24 C 8.355054 6.849508 6.613086 6.601599 6.869282 25 C 7.379526 5.649081 5.356435 5.239246 5.559539 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332836 2.645473 1.924003 2.496190 3.096276 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746092 5.880045 4.951643 5.674296 37 H 8.595702 6.557783 6.822904 6.312845 7.049853 38 H 10.069748 8.353923 8.565223 8.278071 8.865379 39 H 8.606218 7.310136 6.957000 7.078423 7.210524 40 H 6.832115 5.163040 4.640593 4.613825 4.785017 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553791 6.132876 5.436723 6.177139 6.065357 43 H 5.064017 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159896 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314054 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917332 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104712 31 C 4.530559 6.854912 6.616141 11.508981 7.774887 32 H 6.732516 7.881488 6.995812 8.833149 7.081982 33 H 5.738242 7.638313 7.222411 11.280752 8.078416 34 H 2.456342 4.208235 3.193652 7.119452 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606811 2.938857 37 H 4.829091 2.744598 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395145 5.153364 5.022545 9.905025 6.144474 45 H 2.546481 3.916782 3.536381 8.150690 4.488625 46 H 2.767613 4.804081 4.193189 8.574683 5.087842 47 H 2.691683 4.484084 4.393338 9.424749 5.576531 48 H 3.436137 5.708150 5.405111 10.243405 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045129 9.089734 9.051076 7.944764 6.731767 27 C 8.715141 9.626732 9.389009 8.169855 7.082020 28 C 10.098548 11.010796 10.749377 9.508540 8.444377 29 C 10.856269 11.868249 11.733482 10.547279 9.401764 30 C 10.335026 11.446581 11.474313 10.382463 9.148604 31 C 8.979826 10.114779 10.203107 9.163145 7.898184 32 H 7.841786 8.290652 8.035525 7.286054 6.779487 33 H 9.094832 10.055940 10.113119 9.207942 8.153752 34 H 5.126628 6.019099 5.867295 4.751567 3.563632 35 H 6.803734 8.074425 8.405833 7.547952 6.172323 36 H 2.933477 4.253047 5.274656 5.284444 4.287804 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269433 9.066401 8.697489 7.426862 6.440298 42 H 11.933864 12.934983 12.771597 11.564899 10.440977 43 H 11.062545 12.226340 12.337342 11.291449 10.024923 44 H 7.106646 8.266951 8.584619 7.808177 6.570876 45 H 5.425573 6.531680 6.839289 6.122479 4.929057 46 H 6.445983 7.431455 7.308707 6.148432 4.918939 47 H 6.776862 7.930189 8.081778 7.112769 5.802185 48 H 7.834091 8.936222 8.936438 7.821889 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282970 33 H 3.139218 3.621660 4.036803 4.063078 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211749 37 H 8.342887 9.153836 10.523876 11.167564 10.521967 38 H 10.066867 10.649190 12.035368 12.863335 12.395631 39 H 8.171907 8.212950 9.498114 10.629515 10.606112 40 H 5.914416 6.148790 7.488477 8.494820 8.333461 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443708 5.226122 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160086 0.000000 34 H 4.437306 4.951178 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851832 8.679535 8.565711 5.249571 5.203898 37 H 9.143908 8.289922 9.273589 5.652633 6.815312 38 H 11.048050 9.038317 10.897422 7.041298 8.943659 39 H 9.463323 7.351661 9.479841 5.038522 8.087410 40 H 7.142087 6.430485 7.563331 2.781881 5.629951 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069720 4.830283 6.932729 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549820 3.015033 46 H 4.249164 7.395447 6.230512 2.672558 3.062344 47 H 4.431903 8.581355 6.845222 3.908535 2.517635 48 H 3.069275 7.893229 5.738729 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.715535 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819079 10.110479 7.368306 5.462765 42 H 11.093418 12.250862 13.935308 11.606005 9.513811 43 H 9.719745 11.166012 13.144039 11.567550 9.251549 44 H 6.045251 7.113571 9.073856 8.325046 6.127944 45 H 4.822896 5.519188 7.348692 6.698151 4.618171 46 H 5.815412 6.883755 8.458292 6.373347 4.036085 47 H 5.374407 6.967080 8.861963 7.529214 5.141361 48 H 6.704211 8.114516 9.926687 8.087059 5.700456 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768275 4.400704 47 H 4.899460 6.879769 5.990692 4.923653 4.818291 48 H 3.557227 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822552095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000004 0.000003 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3517. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2313 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3517. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 -0.000000972 -0.000000774 2 9 0.000000006 -0.000000199 -0.000000166 3 9 0.000000941 0.000001275 0.000000552 4 8 0.000000234 0.000000337 0.000000156 5 7 -0.000000589 0.000000261 0.000000563 6 7 -0.000000685 0.000000335 0.000000675 7 7 -0.000000828 0.000000699 0.000001104 8 7 0.000000035 -0.000000334 -0.000000317 9 7 -0.000000317 -0.000000086 0.000000106 10 6 -0.000000804 0.000000645 0.000001038 11 6 -0.000000655 0.000000442 0.000000708 12 6 -0.000000381 -0.000000044 0.000000174 13 6 0.000000093 0.000000094 0.000000004 14 6 0.000000285 -0.000000229 -0.000000382 15 6 0.000000780 -0.000000150 -0.000000547 16 6 0.000000060 -0.000000513 -0.000000492 17 6 -0.000000203 -0.000000974 -0.000000700 18 6 -0.000000113 -0.000000635 -0.000000444 19 6 -0.000000185 -0.000000235 0.000000110 20 6 -0.000000168 -0.000000498 -0.000000339 21 6 -0.000000451 -0.000000744 -0.000000450 22 6 -0.000000553 -0.000000607 -0.000000255 23 6 -0.000000271 -0.000000265 -0.000000139 24 6 0.000000021 -0.000000022 -0.000000137 25 6 0.000000024 -0.000000124 -0.000000151 26 6 0.000000299 0.000000320 0.000000095 27 6 0.000000535 0.000000701 0.000000289 28 6 0.000000723 0.000000899 0.000000367 29 6 0.000000649 0.000000757 0.000000277 30 6 0.000000411 0.000000375 0.000000088 31 6 0.000000246 0.000000157 0.000000013 32 1 -0.000000956 0.000000786 0.000001235 33 1 -0.000000567 0.000000410 0.000000696 34 1 0.000000164 0.000000161 0.000000054 35 1 0.000000167 -0.000000442 -0.000000467 36 1 -0.000000376 -0.000001238 -0.000000836 37 1 -0.000000640 -0.000001036 -0.000000520 38 1 -0.000000691 -0.000000857 -0.000000300 39 1 0.000000224 0.000000245 0.000000101 40 1 0.000000279 0.000000054 -0.000000101 41 1 0.000000597 0.000000827 0.000000367 42 1 0.000000793 0.000000930 0.000000342 43 1 0.000000350 0.000000245 0.000000007 44 1 -0.000000489 -0.000000221 0.000000093 45 1 -0.000000530 -0.000000246 0.000000095 46 1 0.000000861 0.000000069 -0.000000458 47 1 0.000000870 -0.000000372 -0.000000826 48 1 0.000000913 0.000000019 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000015 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 93 DE= 4.27D-11 DEPred=-1.59D-12 R=-2.69D+01 Trust test=-2.69D+01 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00237 0.00250 0.00308 0.00333 0.00771 Eigenvalues --- 0.00962 0.01117 0.01324 0.01458 0.01623 Eigenvalues --- 0.01796 0.01875 0.02006 0.02052 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02174 0.02182 Eigenvalues --- 0.02191 0.02203 0.02205 0.02225 0.02230 Eigenvalues --- 0.02236 0.02255 0.02263 0.02293 0.02310 Eigenvalues --- 0.02364 0.02484 0.02537 0.03127 0.04153 Eigenvalues --- 0.04356 0.04614 0.04860 0.05105 0.05411 Eigenvalues --- 0.05522 0.05617 0.05986 0.06496 0.06589 Eigenvalues --- 0.07134 0.08245 0.08472 0.09520 0.12738 Eigenvalues --- 0.14968 0.15493 0.15795 0.15917 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16014 0.16026 0.16200 0.16920 0.18012 Eigenvalues --- 0.19021 0.19244 0.20722 0.21946 0.22049 Eigenvalues --- 0.22458 0.22972 0.23245 0.23494 0.23683 Eigenvalues --- 0.24071 0.24577 0.24809 0.24991 0.24999 Eigenvalues --- 0.25011 0.25223 0.25779 0.25849 0.26570 Eigenvalues --- 0.27249 0.28959 0.29357 0.29880 0.30185 Eigenvalues --- 0.32180 0.33475 0.34141 0.34447 0.34495 Eigenvalues --- 0.34581 0.34706 0.34785 0.34826 0.35363 Eigenvalues --- 0.35416 0.35442 0.35465 0.35479 0.35585 Eigenvalues --- 0.35671 0.35948 0.35966 0.36220 0.36563 Eigenvalues --- 0.38144 0.39759 0.41152 0.42156 0.42371 Eigenvalues --- 0.42981 0.43314 0.45405 0.45751 0.46249 Eigenvalues --- 0.46655 0.46807 0.46876 0.47224 0.47695 Eigenvalues --- 0.47868 0.48104 0.49335 0.51316 0.52236 Eigenvalues --- 0.52804 0.53436 0.54096 0.56068 0.59113 Eigenvalues --- 0.63655 0.66155 1.26935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.64130563D-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= 2.37324217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000123 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.671522D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975962 6.687833 2 9 0 -2.023074 10.801313 2.789514 3 9 0 2.366677 9.389049 -0.064357 4 8 0 1.086726 8.436991 4.451643 5 7 0 1.114474 11.198075 5.101788 6 7 0 2.091496 10.926231 5.992999 7 7 0 2.730211 12.591037 4.598074 8 7 0 -0.482872 7.381292 6.490173 9 7 0 3.758080 4.204123 11.986495 10 6 0 3.034042 11.786227 5.648968 11 6 0 1.514402 12.187878 4.279503 12 6 0 -0.113714 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347735 8.334938 4.370522 15 6 0 -1.352040 7.106941 3.450613 16 6 0 -1.466693 7.890384 5.802419 17 6 0 -2.180348 7.281628 8.048479 18 6 0 -0.859630 7.036328 7.770413 19 6 0 2.978133 4.688866 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105086 6.381590 10.065753 22 6 0 0.823499 5.805740 10.917168 23 6 0 2.016632 5.283165 10.397748 24 6 0 2.264237 5.348892 9.020069 25 6 0 1.326473 5.924115 8.176601 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306644 1.956444 28 6 0 1.280405 9.737405 0.642399 29 6 0 0.304994 10.513589 0.034950 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973744 11.838083 6.182006 33 1 0 0.894729 12.578359 3.484233 34 1 0 0.938635 8.021951 5.322107 35 1 0 -2.212218 8.961759 4.133341 36 1 0 -2.730400 7.073623 8.954853 37 1 0 -1.012237 6.804141 10.485759 38 1 0 0.637297 5.764838 11.985028 39 1 0 3.188321 4.946620 8.618763 40 1 0 1.513940 5.969531 7.109690 41 1 0 1.956504 8.704827 2.401815 42 1 0 0.423442 10.832038 -0.994594 43 1 0 -1.610088 11.470836 0.359340 44 1 0 -0.937208 11.094421 4.812066 45 1 0 -0.271815 10.114799 6.132280 46 1 0 -0.462538 6.499243 3.630765 47 1 0 -2.238538 6.494188 3.634459 48 1 0 -1.357617 7.412362 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432457 3.917682 5.615127 2.836731 0.000000 6 N 5.892389 5.216091 6.255416 3.095425 1.350085 7 N 7.619859 5.391448 5.667729 4.469741 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364282 9 N 9.351798 12.709410 13.192516 9.045844 10.163818 10 C 7.179457 5.892449 6.231687 4.054998 2.080883 11 C 6.601100 4.081221 5.237264 3.779112 1.347518 12 C 4.085584 3.020717 5.826395 2.423343 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718244 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330057 9.535972 4.994584 5.905708 18 C 2.544208 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590944 12.288604 8.010112 9.161415 20 C 3.984201 7.639254 9.498605 4.775619 6.034153 21 C 4.702319 8.726757 10.852353 6.096173 7.023304 22 C 6.076496 9.955776 11.653987 6.985398 7.936031 23 C 6.767348 10.230073 11.244397 6.794668 7.990447 24 C 6.296806 9.323612 9.942845 5.638564 7.133570 25 C 4.981338 8.001701 9.000066 4.499704 6.108524 26 C 5.261462 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743186 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954261 6.967476 6.899094 4.785024 3.122805 33 H 6.805591 3.486273 4.993077 4.257191 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058724 6.829368 37 H 4.426879 8.731057 11.375577 6.594119 7.267509 38 H 6.775035 10.816706 12.700919 8.005891 8.782184 39 H 7.122249 9.768122 9.788098 5.827889 7.466636 40 H 4.922785 7.383800 7.992948 3.651861 5.615061 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354621 2.554323 4.508660 5.764023 5.476171 44 H 4.164287 2.314246 6.132165 3.359784 2.074627 45 H 3.481089 3.835661 6.773970 2.735913 2.038921 46 H 4.215622 4.653040 5.478080 2.613222 5.170097 47 H 3.470088 4.394506 6.577953 3.936960 5.960058 48 H 4.611226 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406667 0.000000 9 N 9.158942 11.224331 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908420 0.000000 11 C 2.204736 1.319930 5.655036 11.321314 2.084722 12 C 2.427756 3.601762 3.378371 10.062866 3.467303 13 C 3.305711 4.411514 2.978562 10.030037 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722394 15 C 5.736605 6.932297 3.173270 10.363443 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979697 8.013033 2.306442 7.761697 7.296501 18 C 5.196123 7.335222 1.378391 6.864399 6.497904 19 C 8.220293 10.347243 6.488971 1.162684 9.055917 20 C 5.585045 7.826865 2.462587 5.394848 6.797296 21 C 6.485835 8.745951 3.731877 4.832666 7.653249 22 C 7.216279 9.466085 4.877218 3.510043 8.270832 23 C 7.159023 9.356838 5.091051 2.592507 8.116394 24 C 6.348204 8.498226 4.251780 3.513082 7.307271 25 C 5.511310 7.695725 2.870738 4.835946 6.608258 26 C 4.061641 4.396076 4.436533 11.371207 4.692274 27 C 4.445005 4.492914 5.196915 11.546146 4.820961 28 C 5.540767 5.088469 6.546516 12.862527 5.686708 29 C 6.233796 5.569521 7.218165 13.948928 6.370597 30 C 5.967479 5.487223 6.696535 13.814742 6.273237 31 C 4.950141 4.922773 5.370146 12.591622 5.485172 32 H 2.100013 2.149920 6.310260 9.592494 1.081600 33 H 3.233526 2.147043 6.159786 12.272533 3.144870 34 H 3.195939 4.960899 1.948206 8.181635 4.320572 35 H 5.083251 6.149410 3.323127 10.952241 6.148007 36 H 6.845864 8.901778 3.349730 7.715261 8.146552 37 H 6.841759 9.064155 4.071614 5.636331 8.036672 38 H 8.041087 10.273479 5.836192 3.489287 9.063508 39 H 6.622191 8.649447 4.892463 3.495360 7.458131 40 H 5.113653 7.185532 2.522723 5.651199 6.186952 41 H 4.224862 4.530431 4.941353 10.740954 4.604358 42 H 7.184549 6.300254 8.291610 14.951847 7.201571 43 H 6.762872 6.169272 7.455340 14.724574 7.046104 44 H 3.255140 3.966814 4.099974 10.999743 4.117017 45 H 2.502611 4.183026 2.764904 9.243807 3.735767 46 H 5.630405 6.945451 2.992430 9.638434 6.652174 47 H 6.629850 7.923925 3.467624 10.533771 7.737185 48 H 6.094500 6.953718 4.181369 11.328564 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206084 4.787698 4.820754 3.915364 4.675144 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358182 8.983871 8.944991 8.925041 9.262456 20 C 7.370170 5.371396 5.292236 4.935459 5.478752 21 C 8.355621 6.411067 6.535332 6.147797 6.770606 22 C 9.234048 7.494128 7.604140 7.346406 7.885146 23 C 9.239059 7.691973 7.643400 7.547168 7.933271 24 C 8.355055 6.849508 6.613086 6.601598 6.869282 25 C 7.379526 5.649081 5.356435 5.239246 5.559539 26 C 3.316251 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865433 3.577863 4.880653 5.914856 34 H 4.332837 2.645473 1.924004 2.496190 3.096276 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126060 5.746091 5.880044 4.951643 5.674297 37 H 8.595704 6.557784 6.822904 6.312846 7.049853 38 H 10.069751 8.353925 8.565224 8.278072 8.865378 39 H 8.606219 7.310136 6.956999 7.078423 7.210523 40 H 6.832115 5.163040 4.640592 4.613825 4.785017 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553791 6.132875 5.436723 6.177139 6.065357 43 H 5.064017 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714995 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875677 7.243432 6.564563 10.553808 7.385978 28 C 6.130567 8.535670 7.917333 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217202 7.969607 12.752481 9.104711 31 C 4.530559 6.854912 6.616140 11.508982 7.774887 32 H 6.732516 7.881488 6.995813 8.833153 7.081983 33 H 5.738242 7.638311 7.222411 11.280754 8.078417 34 H 2.456342 4.208235 3.193652 7.119453 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214514 6.606811 2.938857 37 H 4.829091 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774823 8.669029 13.644159 9.878810 44 H 3.395145 5.153363 5.022544 9.905026 6.144474 45 H 2.546481 3.916780 3.536381 8.150691 4.488625 46 H 2.767613 4.804081 4.193188 8.574682 5.087841 47 H 2.691683 4.484085 4.393338 9.424749 5.576530 48 H 3.436137 5.708150 5.405111 10.243404 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051077 7.944764 6.731767 27 C 8.715142 9.626732 9.389010 8.169855 7.082020 28 C 10.098549 11.010796 10.749378 9.508540 8.444377 29 C 10.856270 11.868250 11.733483 10.547278 9.401764 30 C 10.335027 11.446581 11.474313 10.382462 9.148604 31 C 8.979826 10.114779 10.203107 9.163145 7.898184 32 H 7.841789 8.290656 8.035529 7.286056 6.779489 33 H 9.094833 10.055942 10.113121 9.207944 8.153753 34 H 5.126629 6.019100 5.867296 4.751567 3.563632 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253046 5.274656 5.284444 4.287804 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269433 9.066402 8.697490 7.426862 6.440298 42 H 11.933864 12.934984 12.771598 11.564899 10.440977 43 H 11.062546 12.226340 12.337342 11.291449 10.024923 44 H 7.106647 8.266952 8.584620 7.808177 6.570875 45 H 5.425574 6.531681 6.839290 6.122479 4.929057 46 H 6.445982 7.431454 7.308706 6.148431 4.918938 47 H 6.776861 7.930188 8.081777 7.112769 5.802184 48 H 7.834090 8.936222 8.936437 7.821888 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508008 7.280131 7.282970 33 H 3.139218 3.621661 4.036804 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998671 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342888 9.153837 10.523877 11.167565 10.521968 38 H 10.066868 10.649191 12.035369 12.863336 12.395632 39 H 8.171907 8.212950 9.498114 10.629514 10.606112 40 H 5.914415 6.148790 7.488476 8.494820 8.333461 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738552 5.443709 5.226122 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951179 4.913305 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851831 8.679534 8.565709 5.249571 5.203898 37 H 9.143908 8.289925 9.273590 5.652634 6.815313 38 H 11.048051 9.038321 10.897425 7.041299 8.943659 39 H 9.463323 7.351663 9.479843 5.038521 8.087409 40 H 7.142086 6.430485 7.563331 2.781880 5.629950 41 H 3.369128 5.308144 4.159717 3.167093 4.521332 42 H 3.390762 8.069719 4.830284 6.932728 6.061383 43 H 2.135737 8.075735 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582244 3.800278 2.549821 3.015033 46 H 4.249164 7.395448 6.230514 2.672557 3.062344 47 H 4.431903 8.581356 6.845223 3.908535 2.517635 48 H 3.069275 7.893229 5.738730 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819080 10.110480 7.368306 5.462764 42 H 11.093417 12.250863 13.935309 11.606005 9.513810 43 H 9.719744 11.166012 13.144040 11.567550 9.251548 44 H 6.045249 7.113572 9.073858 8.325046 6.127944 45 H 4.822894 5.519189 7.348694 6.698151 4.618170 46 H 5.815413 6.883754 8.458291 6.373346 4.036085 47 H 5.374409 6.967080 8.861963 7.529214 5.141361 48 H 6.704212 8.114516 9.926686 8.087058 5.700455 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496667 6.399377 6.061009 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923653 4.818292 48 H 3.557227 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822311370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000002 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2629 2514. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000001002 -0.000000803 2 9 0.000000006 -0.000000193 -0.000000175 3 9 0.000000943 0.000001259 0.000000540 4 8 0.000000222 0.000000300 0.000000155 5 7 -0.000000543 0.000000243 0.000000472 6 7 -0.000000743 0.000000416 0.000000836 7 7 -0.000000806 0.000000642 0.000000981 8 7 0.000000070 -0.000000302 -0.000000310 9 7 -0.000000240 -0.000000080 0.000000174 10 6 -0.000000835 0.000000590 0.000001013 11 6 -0.000000648 0.000000522 0.000000791 12 6 -0.000000430 -0.000000086 0.000000170 13 6 0.000000110 0.000000102 0.000000007 14 6 0.000000280 -0.000000224 -0.000000346 15 6 0.000000744 -0.000000141 -0.000000572 16 6 0.000000055 -0.000000446 -0.000000490 17 6 -0.000000220 -0.000001027 -0.000000719 18 6 -0.000000121 -0.000000621 -0.000000393 19 6 -0.000000496 -0.000000076 -0.000000171 20 6 -0.000000140 -0.000000519 -0.000000404 21 6 -0.000000432 -0.000000755 -0.000000385 22 6 -0.000000359 -0.000000684 -0.000000278 23 6 -0.000000191 -0.000000314 -0.000000099 24 6 -0.000000018 -0.000000034 0.000000038 25 6 0.000000082 -0.000000183 -0.000000094 26 6 0.000000314 0.000000311 0.000000090 27 6 0.000000521 0.000000692 0.000000289 28 6 0.000000704 0.000000917 0.000000378 29 6 0.000000666 0.000000754 0.000000272 30 6 0.000000414 0.000000392 0.000000085 31 6 0.000000256 0.000000158 0.000000026 32 1 -0.000000956 0.000000779 0.000001227 33 1 -0.000000550 0.000000402 0.000000708 34 1 0.000000148 0.000000179 0.000000038 35 1 0.000000183 -0.000000444 -0.000000470 36 1 -0.000000385 -0.000001253 -0.000000850 37 1 -0.000000639 -0.000001011 -0.000000513 38 1 -0.000000693 -0.000000815 -0.000000345 39 1 0.000000167 0.000000255 0.000000103 40 1 0.000000263 0.000000037 -0.000000106 41 1 0.000000589 0.000000822 0.000000359 42 1 0.000000789 0.000000930 0.000000346 43 1 0.000000351 0.000000250 0.000000007 44 1 -0.000000472 -0.000000217 0.000000105 45 1 -0.000000523 -0.000000238 0.000000093 46 1 0.000000887 0.000000059 -0.000000453 47 1 0.000000886 -0.000000364 -0.000000823 48 1 0.000000910 0.000000017 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000039 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 94 Trust test= 0.00D+00 RLast= 6.25D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00230 0.00295 0.00313 0.00332 0.00770 Eigenvalues --- 0.00961 0.01115 0.01324 0.01456 0.01623 Eigenvalues --- 0.01797 0.01875 0.02002 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02176 0.02181 Eigenvalues --- 0.02191 0.02203 0.02205 0.02225 0.02230 Eigenvalues --- 0.02236 0.02255 0.02263 0.02294 0.02308 Eigenvalues --- 0.02371 0.02484 0.02538 0.03127 0.04153 Eigenvalues --- 0.04352 0.04611 0.04855 0.05105 0.05410 Eigenvalues --- 0.05518 0.05617 0.05985 0.06488 0.06591 Eigenvalues --- 0.07127 0.08246 0.08464 0.09514 0.12737 Eigenvalues --- 0.14878 0.15474 0.15788 0.15914 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16014 0.16026 0.16201 0.16878 0.18010 Eigenvalues --- 0.19015 0.19240 0.20719 0.21908 0.22048 Eigenvalues --- 0.22452 0.22973 0.23232 0.23490 0.23660 Eigenvalues --- 0.24067 0.24572 0.24786 0.24982 0.24995 Eigenvalues --- 0.25012 0.25209 0.25781 0.25850 0.26537 Eigenvalues --- 0.27243 0.28939 0.29362 0.29880 0.30180 Eigenvalues --- 0.32149 0.33473 0.34132 0.34444 0.34494 Eigenvalues --- 0.34577 0.34705 0.34783 0.34823 0.35363 Eigenvalues --- 0.35417 0.35441 0.35465 0.35478 0.35585 Eigenvalues --- 0.35671 0.35947 0.35966 0.36218 0.36557 Eigenvalues --- 0.38120 0.39745 0.41169 0.42180 0.42369 Eigenvalues --- 0.42979 0.43288 0.45403 0.45701 0.46217 Eigenvalues --- 0.46656 0.46807 0.46870 0.47219 0.47674 Eigenvalues --- 0.47867 0.48104 0.49333 0.51303 0.52230 Eigenvalues --- 0.52783 0.53434 0.54099 0.56064 0.59105 Eigenvalues --- 0.63618 0.66150 1.26941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.22540587D-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= 2.30106990D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 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0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 -0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 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D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 0.89589 -0.00000 0.00000 -0.00001 -0.00001 0.89588 D31 3.01360 -0.00000 0.00000 -0.00001 -0.00001 3.01359 D32 -1.15598 -0.00000 0.00000 -0.00001 -0.00001 -1.15599 D33 3.02967 -0.00000 0.00000 -0.00001 -0.00001 3.02966 D34 -1.13581 -0.00000 0.00000 -0.00001 -0.00001 -1.13581 D35 0.97779 -0.00000 0.00000 -0.00001 -0.00001 0.97779 D36 -1.16600 0.00000 0.00000 -0.00001 -0.00001 -1.16600 D37 0.95171 -0.00000 0.00000 -0.00001 -0.00001 0.95171 D38 3.06531 0.00000 0.00000 -0.00001 -0.00001 3.06531 D39 -1.04510 0.00000 0.00000 -0.00000 -0.00000 -1.04510 D40 1.08475 -0.00000 0.00000 -0.00000 -0.00000 1.08475 D41 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13486 D42 3.12352 -0.00000 0.00000 -0.00000 -0.00000 3.12352 D43 -1.02981 -0.00000 0.00000 -0.00000 -0.00000 -1.02982 D44 1.03377 -0.00000 0.00000 -0.00000 -0.00000 1.03377 D45 1.01711 0.00000 0.00000 -0.00000 -0.00000 1.01711 D46 -3.13622 0.00000 0.00000 -0.00000 -0.00000 -3.13622 D47 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0.00000 0.00871 D84 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D85 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D86 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D87 -3.11480 0.00000 0.00000 0.00000 0.00000 -3.11479 D88 0.01685 0.00000 0.00000 0.00000 0.00000 0.01685 D89 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D90 0.00228 -0.00000 0.00000 0.00000 0.00000 0.00228 D91 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12942 D93 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D94 0.00066 0.00000 0.00000 0.00000 0.00000 0.00067 D95 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D96 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D97 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D98 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D99 3.13846 0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D102 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.285689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961568 7.975933 6.687820 2 9 0 -2.023075 10.801318 2.789517 3 9 0 2.366673 9.389058 -0.064358 4 8 0 1.086721 8.436988 4.451639 5 7 0 1.114473 11.198062 5.101802 6 7 0 2.091482 10.926216 5.993028 7 7 0 2.730229 12.591006 4.598097 8 7 0 -0.482875 7.381289 6.490165 9 7 0 3.758098 4.204170 11.986499 10 6 0 3.034041 11.786200 5.649000 11 6 0 1.514421 12.187855 4.279514 12 6 0 -0.113719 10.439107 5.102065 13 6 0 -0.055717 9.197584 4.168439 14 6 0 -1.347740 8.334936 4.370516 15 6 0 -1.352046 7.106943 3.450601 16 6 0 -1.466699 7.890373 5.802411 17 6 0 -2.180355 7.281603 8.048466 18 6 0 -0.859633 7.036318 7.770404 19 6 0 2.978146 4.688901 11.273378 20 6 0 0.127339 6.443667 8.683984 21 6 0 -0.105071 6.381623 10.065750 22 6 0 0.823517 5.805783 10.917168 23 6 0 2.016640 5.283187 10.397747 24 6 0 2.264232 5.348881 9.020064 25 6 0 1.326465 5.924094 8.176593 26 6 0 0.056264 9.652060 2.717139 27 6 0 1.174307 9.306647 1.956442 28 6 0 1.280402 9.737414 0.642399 29 6 0 0.304993 10.513602 0.034954 30 6 0 -0.814915 10.866147 0.781481 31 6 0 -0.918335 10.434437 2.093905 32 1 0 3.973736 11.838052 6.182050 33 1 0 0.894762 12.578337 3.484234 34 1 0 0.938631 8.021948 5.322103 35 1 0 -2.212223 8.961758 4.133338 36 1 0 -2.730406 7.073587 8.954838 37 1 0 -1.012214 6.804194 10.485755 38 1 0 0.637327 5.764908 11.985031 39 1 0 3.188308 4.946592 8.618758 40 1 0 1.513920 5.969486 7.109679 41 1 0 1.956498 8.704827 2.401812 42 1 0 0.423442 10.832056 -0.994590 43 1 0 -1.610088 11.470852 0.359347 44 1 0 -0.937207 11.094421 4.812065 45 1 0 -0.271829 10.114791 6.132280 46 1 0 -0.462543 6.499244 3.630749 47 1 0 -2.238543 6.494188 3.634444 48 1 0 -1.357624 7.412369 2.401433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905134 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647766 4.245414 4.789462 0.000000 5 N 5.432466 3.917688 5.615132 2.836726 0.000000 6 N 5.892387 5.216096 6.255439 3.095429 1.350085 7 N 7.619869 5.391461 5.667727 4.469724 2.191957 8 N 2.556675 5.269119 7.423802 2.780957 4.364268 9 N 9.351797 12.709399 13.192509 9.045835 10.163776 10 C 7.179458 5.892458 6.231705 4.054991 2.080883 11 C 6.601114 4.081232 5.237254 3.779095 1.347518 12 C 4.085596 3.020715 5.826395 2.423343 1.443769 13 C 4.035305 2.888579 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880148 2.437950 3.846397 15 C 3.718238 3.812574 5.602843 2.952741 5.054447 16 C 1.739513 4.226190 7.166573 2.939953 4.253717 17 C 1.715735 6.330061 9.535971 4.994584 5.905707 18 C 2.544208 6.351225 8.793630 4.094432 5.323406 19 C 8.192198 11.590933 12.288597 8.010104 9.161376 20 C 3.984200 7.639250 9.498601 4.775614 6.034131 21 C 4.702320 8.726741 10.852340 6.096158 7.023259 22 C 6.076496 9.955760 11.653974 6.985383 7.935982 23 C 6.767348 10.230065 11.244392 6.794660 7.990412 24 C 6.296804 9.323614 9.942849 5.638567 7.133557 25 C 4.981336 8.001707 9.000071 4.499710 6.108520 26 C 5.261466 2.376907 3.625450 2.355150 3.032581 27 C 6.423566 3.626473 2.347800 2.643858 3.670738 28 C 7.592380 4.081050 1.341955 4.029755 4.695455 29 C 7.833953 3.618052 2.350530 4.942726 5.176552 30 C 6.917101 2.344368 3.608288 4.794485 4.743192 31 C 5.596704 1.356071 4.067210 3.683607 3.709835 32 H 7.954258 6.967485 6.899119 4.785020 3.122805 33 H 6.805613 3.486288 4.993048 4.257169 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188598 35 H 2.838794 2.285959 6.226518 3.355553 4.123820 36 H 2.450925 7.239301 10.615438 6.058724 6.829369 37 H 4.426880 8.731032 11.375557 6.594096 7.267450 38 H 6.775036 10.816683 12.700901 8.005870 8.782123 39 H 7.122247 9.768131 9.788110 5.827899 7.466636 40 H 4.922783 7.383816 7.992964 3.651882 5.615082 41 H 6.564186 4.514709 2.591989 2.242775 3.770302 42 H 8.867646 4.506202 2.593014 5.986459 6.146338 43 H 7.354627 2.554323 4.508660 5.764023 5.476178 44 H 4.164308 2.314242 6.132161 3.359783 2.074628 45 H 3.481097 3.835655 6.773973 2.735916 2.038920 46 H 4.215616 4.653039 5.478074 2.613222 5.170093 47 H 3.470077 4.394508 6.577950 3.936961 5.960058 48 H 4.611221 3.475401 4.884446 3.350823 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409191 6.406646 0.000000 9 N 9.158888 11.224260 7.634764 0.000000 10 C 1.321493 1.358091 5.699079 9.908347 0.000000 11 C 2.204736 1.319930 5.655020 11.321261 2.084722 12 C 2.427756 3.601762 3.378365 10.062845 3.467303 13 C 3.305715 4.411509 2.978558 10.030027 4.294135 14 C 4.601687 5.898793 2.479990 10.056641 5.722391 15 C 5.736607 6.932291 3.173275 10.363456 6.779835 16 C 4.681167 6.415647 1.303872 8.895479 5.954633 17 C 5.979684 8.013029 2.306442 7.761696 7.296489 18 C 5.196100 7.335203 1.378391 6.864398 6.497879 19 C 8.220241 10.347178 6.488970 1.162684 9.055849 20 C 5.585011 7.826831 2.462587 5.394847 6.797257 21 C 6.485773 8.745890 3.731873 4.832666 7.653180 22 C 7.216213 9.466015 4.877215 3.510043 8.270755 23 C 7.158976 9.356782 5.091051 2.592506 8.116334 24 C 6.348185 8.498194 4.251783 3.513082 7.307240 25 C 5.511301 7.695706 2.870743 4.835946 6.608239 26 C 4.061654 4.396077 4.436530 11.371197 4.692283 27 C 4.445024 4.492911 5.196912 11.546138 4.820973 28 C 5.540788 5.088471 6.546514 12.862519 5.686724 29 C 6.233814 5.569529 7.218163 13.948919 6.370615 30 C 5.967492 5.487235 6.696533 13.814732 6.273253 31 C 4.950151 4.922783 5.370143 12.591611 5.485184 32 H 2.100013 2.149920 6.310234 9.592408 1.081600 33 H 3.233526 2.147043 6.159774 12.272485 3.144870 34 H 3.195932 4.960877 1.948202 8.181626 4.320556 35 H 5.083249 6.149413 3.323126 10.952239 6.148007 36 H 6.845851 8.901778 3.349730 7.715259 8.146541 37 H 6.841681 9.064082 4.071606 5.636332 8.036589 38 H 8.041006 10.273395 5.836188 3.489286 9.063414 39 H 6.622190 8.649428 4.892468 3.495359 7.458116 40 H 5.113674 7.185539 2.522732 5.651199 6.186963 41 H 4.224881 4.530421 4.941349 10.740946 4.604367 42 H 7.184568 6.300263 8.291608 14.951839 7.201591 43 H 6.762884 6.169287 7.455339 14.724564 7.046120 44 H 3.255138 3.966817 4.099974 10.999726 4.117017 45 H 2.502607 4.183026 2.764897 9.243790 3.735765 46 H 5.630407 6.945438 2.992437 9.638451 6.652168 47 H 6.629849 7.923920 3.467630 10.533789 7.737181 48 H 6.094506 6.953715 4.181374 11.328577 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379259 1.554478 0.000000 14 C 4.800545 2.546667 1.566627 0.000000 15 C 5.892317 3.919708 2.562526 1.534349 0.000000 16 C 5.447443 2.969358 2.523794 1.504031 2.481515 17 C 7.206086 4.787703 4.820755 3.915364 4.675143 18 C 6.660389 4.388097 4.276857 3.672043 4.348351 19 C 10.358134 8.983852 8.944982 8.925041 9.262468 20 C 7.370146 5.371386 5.292231 4.935459 5.478760 21 C 8.355574 6.411039 6.535316 6.147792 6.770615 22 C 9.233994 7.494099 7.604124 7.346402 7.885158 23 C 9.239017 7.691956 7.643392 7.547168 7.933282 24 C 8.355034 6.849508 6.613088 6.601603 6.869291 25 C 7.379516 5.649088 5.356441 5.239251 5.559546 26 C 3.316247 2.517183 1.524913 2.537656 2.999820 27 C 3.716679 3.582795 2.533334 3.623906 3.667924 28 C 4.391815 4.724888 3.809145 4.772099 4.662098 29 C 4.720396 5.084928 4.352898 5.125935 5.100760 30 C 4.405559 4.397895 3.851229 4.424036 4.641586 31 C 3.710750 3.113913 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221417 6.623563 7.629427 33 H 1.081168 2.865435 3.577853 4.880652 5.914848 34 H 4.332818 2.645471 1.924003 2.496191 3.096280 35 H 4.931222 2.743121 2.169646 1.093842 2.155545 36 H 8.126066 5.746098 5.880046 4.951644 5.674295 37 H 8.595645 6.557744 6.822880 6.312836 7.049861 38 H 10.069684 8.353887 8.565202 8.278066 8.865391 39 H 8.606209 7.310146 6.957009 7.078430 7.210532 40 H 6.832127 5.163065 4.640611 4.613835 4.785021 41 H 3.981543 3.819018 2.722644 3.864014 3.820950 42 H 5.553791 6.132875 5.436723 6.177139 6.065356 43 H 5.064026 5.079075 4.700319 5.098262 5.354077 44 H 2.736730 1.091636 2.188440 2.824582 4.233870 45 H 3.304697 1.091569 2.178221 2.725671 4.171981 46 H 6.057192 4.220068 2.781305 2.168085 1.092230 47 H 6.849723 4.714995 3.515428 2.173403 1.093227 48 H 5.880570 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943052 3.763990 2.454113 2.424421 25 C 4.159898 3.762583 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763372 10.314046 6.775106 27 C 4.875676 7.243432 6.564560 10.553800 7.385974 28 C 6.130566 8.535670 7.917330 11.890648 8.766151 29 C 6.579041 8.991060 8.560669 12.937352 9.560421 30 C 5.872800 8.217204 7.969606 12.752473 9.104708 31 C 4.530560 6.854914 6.616139 11.508973 7.774883 32 H 6.732505 7.881470 6.995782 8.833072 7.081937 33 H 5.738244 7.638321 7.222405 11.280711 8.078398 34 H 2.456342 4.208234 3.193649 7.119445 3.801500 35 H 2.118839 4.260536 4.331867 9.807008 5.702869 36 H 3.493121 1.080434 2.214513 6.606809 2.938855 37 H 4.829085 2.744604 2.729523 4.584515 2.162161 38 H 6.867992 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882181 4.633841 2.675365 3.408082 40 H 3.779266 4.031208 2.684854 4.595676 2.150788 41 H 4.893433 7.143096 6.287790 9.791634 6.922742 42 H 7.643647 10.057948 9.637376 13.955926 10.631106 43 H 6.516697 8.774826 8.669028 13.644149 9.878807 44 H 3.395154 5.153377 5.022548 9.905011 6.144471 45 H 2.546480 3.916784 3.536377 8.150675 4.488617 46 H 2.767614 4.804081 4.193194 8.574699 5.087851 47 H 2.691682 4.484082 4.393343 9.424765 5.576540 48 H 3.436137 5.708149 5.405114 10.243416 6.527935 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089719 9.051069 7.944767 6.731773 27 C 8.715128 9.626718 9.389003 8.169859 7.082026 28 C 10.098535 11.010783 10.749372 9.508544 8.444383 29 C 10.856256 11.868236 11.733476 10.547282 9.401770 30 C 10.335012 11.446566 11.474306 10.382466 9.148610 31 C 8.979811 10.114764 10.203099 9.163148 7.898190 32 H 7.841710 8.290566 8.035457 7.286018 6.779465 33 H 9.094795 10.055897 10.113085 9.207925 8.153744 34 H 5.126614 6.019085 5.867289 4.751570 3.563638 35 H 6.803727 8.074419 8.405831 7.547955 6.172327 36 H 2.933483 4.253050 5.274653 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066388 8.697483 7.426865 6.440304 42 H 11.933851 12.934970 12.771592 11.564903 10.440983 43 H 11.062531 12.226325 12.337335 11.291452 10.024929 44 H 7.106625 8.266929 8.584608 7.808181 6.570886 45 H 5.425545 6.531652 6.839276 6.122483 4.929067 46 H 6.445996 7.431470 7.308721 6.148443 4.918947 47 H 6.776877 7.930206 8.081792 7.112777 5.802189 48 H 7.834098 8.936232 8.936448 7.821898 6.540013 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668400 5.665737 6.508031 7.280154 7.282989 33 H 3.139205 3.621636 4.036779 4.063064 3.627597 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053845 4.100500 36 H 7.302256 8.319308 9.606206 10.030538 9.211752 37 H 8.342864 9.153815 10.523855 11.167542 10.521944 38 H 10.066846 10.649171 12.035350 12.863316 12.395611 39 H 8.171917 8.212961 9.498125 10.629525 10.606122 40 H 5.914433 6.148808 7.488493 8.494837 8.333478 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730587 3.976080 4.913794 4.970031 4.038894 45 H 3.461929 4.492441 5.717572 6.137521 5.430518 46 H 3.323265 3.655692 4.738547 5.443705 5.226119 47 H 4.009955 4.730027 5.643919 5.965031 5.411112 48 H 2.667389 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528049 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951164 4.913285 0.000000 35 H 2.828818 7.122948 4.811895 3.496325 0.000000 36 H 7.851835 8.679516 8.565724 5.249570 5.203900 37 H 9.143884 8.289831 9.273542 5.652612 6.815300 38 H 11.048029 9.038212 10.897368 7.041280 8.943650 39 H 9.463333 7.351643 9.479832 5.038531 8.087416 40 H 7.142104 6.430494 7.563341 2.781903 5.629960 41 H 3.369128 5.308159 4.159688 3.167093 4.521331 42 H 3.390762 8.069745 4.830269 6.932729 6.061384 43 H 2.135737 8.075754 4.155203 6.558952 4.571775 44 H 2.797200 5.152399 2.705781 3.635794 2.575769 45 H 4.102269 4.582241 3.800282 2.549823 3.015027 46 H 4.249162 7.395443 6.230498 2.672563 3.062344 47 H 4.431904 8.581351 6.845219 3.908539 2.517636 48 H 3.069274 7.893234 5.738721 3.764928 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957753 2.475319 0.000000 41 H 8.220108 8.819059 10.110461 7.368318 5.462782 42 H 11.093420 12.250841 13.935289 11.606016 9.513827 43 H 9.719749 11.165989 13.144018 11.567560 9.251565 44 H 6.045266 7.113539 9.073825 8.325058 6.127970 45 H 4.822900 5.519146 7.348656 6.698164 4.618200 46 H 5.815411 6.883767 8.458309 6.373357 4.036088 47 H 5.374404 6.967097 8.861985 7.529220 5.141357 48 H 6.704210 8.114521 9.926697 8.087069 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460159 5.969710 4.518979 0.000000 45 H 4.568352 7.196537 6.079194 1.773519 0.000000 46 H 3.496661 6.399373 6.061007 4.768277 4.400706 47 H 4.899457 6.879768 5.990693 4.923658 4.818290 48 H 3.557226 5.138037 4.550290 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303385 0.0722008 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2829336956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000040 -0.000001 -0.000002 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000000962 -0.000000715 2 9 -0.000000003 -0.000000201 -0.000000198 3 9 0.000000949 0.000001280 0.000000551 4 8 0.000000215 0.000000388 0.000000069 5 7 -0.000000643 0.000000418 0.000000607 6 7 -0.000000570 0.000000149 0.000000578 7 7 -0.000000943 0.000000810 0.000001112 8 7 0.000000092 -0.000000382 -0.000000373 9 7 -0.000000384 -0.000000095 0.000000060 10 6 -0.000000891 0.000000672 0.000001074 11 6 -0.000000478 0.000000319 0.000000670 12 6 -0.000000421 -0.000000053 0.000000218 13 6 0.000000186 0.000000072 0.000000021 14 6 0.000000242 -0.000000397 -0.000000394 15 6 0.000000820 -0.000000103 -0.000000549 16 6 0.000000105 -0.000000431 -0.000000430 17 6 -0.000000265 -0.000000890 -0.000000674 18 6 -0.000000156 -0.000000610 -0.000000501 19 6 -0.000000140 -0.000000221 0.000000132 20 6 -0.000000187 -0.000000492 -0.000000269 21 6 -0.000000437 -0.000000720 -0.000000406 22 6 -0.000000555 -0.000000643 -0.000000297 23 6 -0.000000289 -0.000000272 -0.000000068 24 6 0.000000093 -0.000000014 -0.000000064 25 6 0.000000034 -0.000000118 -0.000000212 26 6 0.000000296 0.000000324 0.000000132 27 6 0.000000575 0.000000706 0.000000269 28 6 0.000000724 0.000000889 0.000000373 29 6 0.000000631 0.000000761 0.000000275 30 6 0.000000403 0.000000376 0.000000074 31 6 0.000000213 0.000000185 -0.000000007 32 1 -0.000000951 0.000000793 0.000001233 33 1 -0.000000586 0.000000401 0.000000704 34 1 0.000000127 0.000000133 0.000000108 35 1 0.000000161 -0.000000439 -0.000000469 36 1 -0.000000388 -0.000001243 -0.000000854 37 1 -0.000000638 -0.000001070 -0.000000539 38 1 -0.000000701 -0.000000867 -0.000000329 39 1 0.000000232 0.000000234 0.000000080 40 1 0.000000283 0.000000062 -0.000000137 41 1 0.000000607 0.000000821 0.000000373 42 1 0.000000791 0.000000926 0.000000345 43 1 0.000000357 0.000000234 0.000000005 44 1 -0.000000505 -0.000000225 0.000000099 45 1 -0.000000521 -0.000000217 0.000000116 46 1 0.000000857 0.000000065 -0.000000455 47 1 0.000000858 -0.000000376 -0.000000823 48 1 0.000000911 0.000000021 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000038 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 95 DE= -2.23D-11 DEPred=-1.29D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00233 0.00259 0.00311 0.00332 0.00772 Eigenvalues --- 0.00963 0.01117 0.01332 0.01454 0.01623 Eigenvalues --- 0.01797 0.01880 0.02003 0.02057 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02177 0.02183 Eigenvalues --- 0.02191 0.02203 0.02205 0.02227 0.02231 Eigenvalues --- 0.02238 0.02255 0.02263 0.02293 0.02315 Eigenvalues --- 0.02373 0.02484 0.02543 0.03130 0.04154 Eigenvalues --- 0.04359 0.04615 0.04860 0.05106 0.05414 Eigenvalues --- 0.05519 0.05618 0.05987 0.06497 0.06584 Eigenvalues --- 0.07132 0.08243 0.08464 0.09527 0.12748 Eigenvalues --- 0.14879 0.15481 0.15785 0.15922 0.15996 Eigenvalues --- 0.16001 0.16003 0.16003 0.16007 0.16011 Eigenvalues --- 0.16014 0.16027 0.16201 0.16868 0.18011 Eigenvalues --- 0.19020 0.19251 0.20720 0.21905 0.22047 Eigenvalues --- 0.22449 0.22974 0.23241 0.23474 0.23662 Eigenvalues --- 0.24078 0.24582 0.24834 0.24974 0.24996 Eigenvalues --- 0.25012 0.25185 0.25775 0.25854 0.26524 Eigenvalues --- 0.27251 0.28952 0.29361 0.29907 0.30183 Eigenvalues --- 0.32185 0.33473 0.34135 0.34449 0.34494 Eigenvalues --- 0.34577 0.34705 0.34788 0.34824 0.35364 Eigenvalues --- 0.35417 0.35442 0.35465 0.35479 0.35588 Eigenvalues --- 0.35671 0.35946 0.35967 0.36219 0.36565 Eigenvalues --- 0.38132 0.39747 0.41165 0.42179 0.42373 Eigenvalues --- 0.42983 0.43300 0.45403 0.45728 0.46273 Eigenvalues --- 0.46658 0.46807 0.46877 0.47229 0.47689 Eigenvalues --- 0.47864 0.48105 0.49338 0.51318 0.52249 Eigenvalues --- 0.52776 0.53435 0.54106 0.56076 0.59132 Eigenvalues --- 0.63653 0.66155 1.26944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.69148902D-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= 2.32654414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002886 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 -0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 -0.00000 0.00000 -0.00000 -0.00000 3.11733 D3 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00000 0.00000 1.23065 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 0.00000 0.00000 0.00000 0.00000 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D9 3.11116 0.00000 0.00000 0.00001 0.00001 3.11117 D10 -0.00452 -0.00000 0.00000 -0.00001 -0.00001 -0.00453 D11 -3.13808 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.509206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975970 6.687837 2 9 0 -2.023074 10.801310 2.789512 3 9 0 2.366680 9.389048 -0.064355 4 8 0 1.086728 8.436993 4.451645 5 7 0 1.114472 11.198081 5.101784 6 7 0 2.091499 10.926239 5.992990 7 7 0 2.730201 12.591050 4.598064 8 7 0 -0.482871 7.381293 6.490175 9 7 0 3.758074 4.204107 11.986493 10 6 0 3.034040 11.786240 5.648956 11 6 0 1.514394 12.187884 4.279496 12 6 0 -0.113713 10.439115 5.102064 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347733 8.334939 4.370524 15 6 0 -1.352036 7.106940 3.450618 16 6 0 -1.466691 7.890387 5.802422 17 6 0 -2.180346 7.281636 8.048483 18 6 0 -0.859629 7.036331 7.770416 19 6 0 2.978128 4.688853 11.273374 20 6 0 0.127338 6.443666 8.683992 21 6 0 -0.105086 6.381586 10.065755 22 6 0 0.823496 5.805732 10.917169 23 6 0 2.016629 5.283156 10.397748 24 6 0 2.264235 5.348886 9.020069 25 6 0 1.326472 5.924113 8.176602 26 6 0 0.056270 9.652057 2.717141 27 6 0 1.174313 9.306644 1.956446 28 6 0 1.280407 9.737405 0.642400 29 6 0 0.304996 10.513587 0.034950 30 6 0 -0.814913 10.866131 0.781476 31 6 0 -0.918332 10.434428 2.093902 32 1 0 3.973744 11.838100 6.181991 33 1 0 0.894717 12.578364 3.484229 34 1 0 0.938637 8.021953 5.322109 35 1 0 -2.212216 8.961759 4.133342 36 1 0 -2.730398 7.073632 8.954857 37 1 0 -1.012237 6.804137 10.485761 38 1 0 0.637294 5.764827 11.985028 39 1 0 3.188318 4.946612 8.618763 40 1 0 1.513939 5.969531 7.109692 41 1 0 1.956507 8.704829 2.401818 42 1 0 0.423444 10.832035 -0.994594 43 1 0 -1.610087 11.470831 0.359338 44 1 0 -0.937210 11.094420 4.812068 45 1 0 -0.271811 10.114802 6.132282 46 1 0 -0.462534 6.499243 3.630771 47 1 0 -2.238534 6.494186 3.634464 48 1 0 -1.357613 7.412359 2.401448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905123 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647763 4.245415 4.789461 0.000000 5 N 5.432455 3.917680 5.615123 2.836733 0.000000 6 N 5.892391 5.216089 6.255406 3.095425 1.350085 7 N 7.619857 5.391442 5.667725 4.469746 2.191957 8 N 2.556675 5.269122 7.423805 2.780962 4.364287 9 N 9.351798 12.709414 13.192518 9.045847 10.163834 10 C 7.179457 5.892445 6.231678 4.055001 2.080882 11 C 6.601095 4.081215 5.237262 3.779116 1.347518 12 C 4.085580 3.020718 5.826394 2.423343 1.443769 13 C 4.035299 2.888580 4.880697 1.401383 2.498484 14 C 2.846616 3.006438 5.880150 2.437949 3.846398 15 C 3.718246 3.812574 5.602848 2.952739 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253720 17 C 1.715735 6.330057 9.535973 4.994584 5.905710 18 C 2.544208 6.351227 8.793633 4.094436 5.323424 19 C 8.192199 11.590948 12.288605 8.010115 9.161430 20 C 3.984201 7.639256 9.498606 4.775620 6.034162 21 C 4.702319 8.726760 10.852354 6.096175 7.023315 22 C 6.076496 9.955780 11.653988 6.985401 7.936044 23 C 6.767348 10.230077 11.244398 6.794670 7.990461 24 C 6.296806 9.323614 9.942845 5.638566 7.133582 25 C 4.981338 8.001703 9.000066 4.499706 6.108534 26 C 5.261461 2.376907 3.625450 2.355150 3.032574 27 C 6.423564 3.626473 2.347800 2.643857 3.670731 28 C 7.592378 4.081050 1.341955 4.029755 4.695445 29 C 7.833949 3.618052 2.350530 4.942725 5.176541 30 C 6.917095 2.344368 3.608288 4.794485 4.743182 31 C 5.596697 1.356071 4.067210 3.683607 3.709826 32 H 7.954264 6.967472 6.899083 4.785027 3.122804 33 H 6.805584 3.486266 4.993080 4.257195 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239294 10.615439 6.058724 6.829370 37 H 4.426880 8.731061 11.375579 6.594121 7.267520 38 H 6.775035 10.816711 12.700921 8.005893 8.782198 39 H 7.122249 9.768124 9.788098 5.827891 7.466648 40 H 4.922785 7.383800 7.992948 3.651862 5.615070 41 H 6.564186 4.514709 2.591989 2.242775 3.770297 42 H 8.867643 4.506202 2.593014 5.986459 6.146327 43 H 7.354620 2.554323 4.508660 5.764023 5.476167 44 H 4.164279 2.314249 6.132168 3.359784 2.074627 45 H 3.481088 3.835665 6.773969 2.735911 2.038921 46 H 4.215624 4.653041 5.478082 2.613221 5.170097 47 H 3.470091 4.394506 6.577954 3.936960 5.960059 48 H 4.611228 3.475402 4.884449 3.350819 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406675 0.000000 9 N 9.158963 11.224358 7.634765 0.000000 10 C 1.321493 1.358091 5.699112 9.908448 0.000000 11 C 2.204736 1.319930 5.655041 11.321334 2.084721 12 C 2.427756 3.601762 3.378373 10.062873 3.467303 13 C 3.305710 4.411515 2.978563 10.030041 4.294135 14 C 4.601690 5.898797 2.479989 10.056640 5.722395 15 C 5.736605 6.932298 3.173268 10.363437 6.779838 16 C 4.681179 6.415654 1.303872 8.895480 5.954646 17 C 5.979703 8.013036 2.306442 7.761697 7.296507 18 C 5.196132 7.335230 1.378391 6.864399 6.497915 19 C 8.220314 10.347268 6.488971 1.162684 9.055944 20 C 5.585059 7.826879 2.462587 5.394848 6.797313 21 C 6.485852 8.745967 3.731877 4.832666 7.653268 22 C 7.216298 9.466105 4.877218 3.510043 8.270856 23 C 7.159042 9.356860 5.091051 2.592506 8.116419 24 C 6.348221 8.498246 4.251780 3.513082 7.307293 25 C 5.511324 7.695742 2.870737 4.835946 6.608277 26 C 4.061636 4.396073 4.436534 11.371210 4.692270 27 C 4.444998 4.492912 5.196916 11.546149 4.820955 28 C 5.540759 5.088464 6.546517 12.862529 5.686700 29 C 6.233788 5.569513 7.218166 13.948930 6.370588 30 C 5.967472 5.487215 6.696536 13.814745 6.273229 31 C 4.950136 4.922767 5.370147 12.591625 5.485166 32 H 2.100013 2.149920 6.310271 9.592529 1.081600 33 H 3.233526 2.147043 6.159789 12.272550 3.144870 34 H 3.195943 4.960906 1.948207 8.181637 4.320579 35 H 5.083251 6.149408 3.323127 10.952242 6.148007 36 H 6.845870 8.901781 3.349730 7.715261 8.146559 37 H 6.841776 9.064170 4.071615 5.636331 8.036691 38 H 8.041108 10.273501 5.836192 3.489287 9.063533 39 H 6.622207 8.649469 4.892462 3.495360 7.458154 40 H 5.113664 7.185547 2.522722 5.651199 6.186968 41 H 4.224855 4.530432 4.941353 10.740955 4.604354 42 H 7.184540 6.300245 8.291610 14.951850 7.201561 43 H 6.762867 6.169262 7.455341 14.724577 7.046096 44 H 3.255141 3.966813 4.099973 10.999749 4.117016 45 H 2.502612 4.183026 2.764906 9.243813 3.735768 46 H 5.630405 6.945454 2.992427 9.638426 6.652176 47 H 6.629851 7.923926 3.467621 10.533763 7.737186 48 H 6.094498 6.953717 4.181367 11.328558 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969354 2.523793 1.504031 2.481515 17 C 7.206084 4.787696 4.820753 3.915364 4.675145 18 C 6.660406 4.388101 4.276860 3.672042 4.348346 19 C 10.358201 8.983878 8.944994 8.925041 9.262450 20 C 7.370180 5.371399 5.292238 4.935459 5.478749 21 C 8.355633 6.411072 6.535335 6.147797 6.770603 22 C 9.234062 7.494134 7.604143 7.346406 7.885142 23 C 9.239076 7.691979 7.643403 7.547167 7.933266 24 C 8.355070 6.849513 6.613088 6.601597 6.869276 25 C 7.379538 5.649085 5.356436 5.239244 5.559534 26 C 3.316248 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667927 28 C 4.391818 4.724888 3.809145 4.772100 4.662101 29 C 4.720390 5.084929 4.352898 5.125936 5.100763 30 C 4.405547 4.397898 3.851229 4.424036 4.641587 31 C 3.710739 3.113915 2.564685 3.126539 3.619524 32 H 3.128935 4.453168 5.221416 6.623569 7.629430 33 H 1.081168 2.865433 3.577863 4.880651 5.914854 34 H 4.332842 2.645473 1.924003 2.496189 3.096273 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126060 5.746089 5.880044 4.951643 5.674297 37 H 8.595716 6.557790 6.822908 6.312847 7.049851 38 H 10.069766 8.353932 8.565227 8.278072 8.865374 39 H 8.606235 7.310141 6.957001 7.078421 7.210517 40 H 6.832125 5.163042 4.640593 4.613823 4.785012 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553785 6.132876 5.436723 6.177140 6.065358 43 H 5.064009 5.079077 4.700319 5.098261 5.354078 44 H 2.736724 1.091636 2.188440 2.824575 4.233866 45 H 3.304695 1.091569 2.178221 2.725676 4.171983 46 H 6.057205 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880572 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424597 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543670 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763375 10.314058 6.775112 27 C 4.875677 7.243433 6.564564 10.553810 7.385979 28 C 6.130567 8.535671 7.917333 11.890658 8.766156 29 C 6.579041 8.991059 8.560671 12.937362 9.560426 30 C 5.872799 8.217201 7.969608 12.752484 9.104713 31 C 4.530559 6.854911 6.616141 11.508985 7.774889 32 H 6.732521 7.881496 6.995825 8.833186 7.082003 33 H 5.738239 7.638308 7.222414 11.280770 8.078423 34 H 2.456341 4.208235 3.193653 7.119455 3.801507 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287794 9.791643 6.922747 42 H 7.643647 10.057947 9.637378 13.955936 10.631110 43 H 6.516695 8.774822 8.669029 13.644162 9.878811 44 H 3.395141 5.153357 5.022542 9.905031 6.144475 45 H 2.546482 3.916780 3.536382 8.150697 4.488628 46 H 2.767613 4.804081 4.193186 8.574675 5.087837 47 H 2.691684 4.484086 4.393336 9.424741 5.576526 48 H 3.436137 5.708151 5.405109 10.243399 6.527926 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089737 9.051079 7.944765 6.731768 27 C 8.715143 9.626734 9.389011 8.169856 7.082020 28 C 10.098551 11.010798 10.749379 9.508540 8.444377 29 C 10.856272 11.868252 11.733485 10.547279 9.401764 30 C 10.335029 11.446584 11.474316 10.382464 9.148604 31 C 8.979829 10.114782 10.203110 9.163146 7.898185 32 H 7.841812 8.290684 8.035558 7.286083 6.779511 33 H 9.094842 10.055954 10.113134 9.207956 8.153762 34 H 5.126631 6.019102 5.867298 4.751569 3.563633 35 H 6.803736 8.074427 8.405833 7.547951 6.172323 36 H 2.933476 4.253046 5.274656 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697491 7.426863 6.440299 42 H 11.933866 12.934986 12.771599 11.564900 10.440977 43 H 11.062549 12.226344 12.337345 11.291450 10.024924 44 H 7.106649 8.266956 8.584624 7.808180 6.570877 45 H 5.425579 6.531686 6.839295 6.122483 4.929060 46 H 6.445978 7.431448 7.308699 6.148424 4.918932 47 H 6.776857 7.930182 8.081770 7.112762 5.802178 48 H 7.834087 8.936218 8.936433 7.821883 6.540000 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665714 6.507999 7.280120 7.282961 33 H 3.139218 3.621663 4.036805 4.063077 3.627595 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040595 4.998672 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342891 9.153839 10.523879 11.167568 10.521971 38 H 10.066871 10.649194 12.035372 12.863339 12.395636 39 H 8.171908 8.212951 9.498114 10.629515 10.606113 40 H 5.914415 6.148790 7.488476 8.494819 8.333460 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323269 3.655699 4.738554 5.443711 5.226124 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193273 3.931823 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528029 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437306 4.951187 4.913309 0.000000 35 H 2.828817 7.122949 4.811882 3.496323 0.000000 36 H 7.851831 8.679543 8.565706 5.249571 5.203898 37 H 9.143912 8.289947 9.273598 5.652636 6.815315 38 H 11.048055 9.038351 10.897437 7.041301 8.943661 39 H 9.463324 7.351691 9.479856 5.038523 8.087409 40 H 7.142086 6.430504 7.563339 2.781881 5.629949 41 H 3.369128 5.308139 4.159721 3.167092 4.521332 42 H 3.390762 8.069707 4.830281 6.932728 6.061383 43 H 2.135737 8.075726 4.155191 6.558952 4.571773 44 H 2.797208 5.152399 2.705772 3.635794 2.575763 45 H 4.102275 4.582244 3.800277 2.549820 3.015036 46 H 4.249165 7.395450 6.230515 2.672555 3.062344 47 H 4.431904 8.581358 6.845220 3.908533 2.517635 48 H 3.069276 7.893228 5.738729 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819082 10.110482 7.368307 5.462764 42 H 11.093417 12.250866 13.935312 11.606005 9.513810 43 H 9.719744 11.166016 13.144044 11.567551 9.251547 44 H 6.045243 7.113575 9.073862 8.325049 6.127944 45 H 4.822894 5.519195 7.348700 6.698154 4.618171 46 H 5.815413 6.883751 8.458286 6.373338 4.036078 47 H 5.374409 6.967076 8.861957 7.529206 5.141354 48 H 6.704212 8.114514 9.926683 8.087052 5.700450 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496669 6.399379 6.061011 4.768274 4.400705 47 H 4.899461 6.879770 5.990692 4.923652 4.818293 48 H 3.557228 5.138039 4.550292 4.421018 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820289800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000048 0.000003 0.000001 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 820. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3514. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 -0.000000939 -0.000000828 2 9 0.000000038 -0.000000205 -0.000000148 3 9 0.000000970 0.000001262 0.000000529 4 8 0.000000243 0.000000265 0.000000287 5 7 -0.000000342 -0.000000215 0.000000500 6 7 -0.000000975 0.000000903 0.000000699 7 7 -0.000000411 0.000000687 0.000000966 8 7 0.000000018 -0.000000367 -0.000000226 9 7 -0.000000260 -0.000000102 0.000000151 10 6 -0.000000769 0.000000349 0.000001123 11 6 -0.000001134 0.000000594 0.000001035 12 6 -0.000000259 -0.000000035 0.000000102 13 6 0.000000018 0.000000133 -0.000000030 14 6 0.000000253 -0.000000121 -0.000000394 15 6 0.000000761 -0.000000154 -0.000000534 16 6 0.000000032 -0.000000579 -0.000000516 17 6 -0.000000166 -0.000001077 -0.000000731 18 6 -0.000000041 -0.000000601 -0.000000450 19 6 -0.000000290 -0.000000185 0.000000032 20 6 -0.000000130 -0.000000522 -0.000000431 21 6 -0.000000507 -0.000000737 -0.000000462 22 6 -0.000000485 -0.000000628 -0.000000178 23 6 -0.000000221 -0.000000278 -0.000000219 24 6 -0.000000044 -0.000000042 -0.000000166 25 6 0.000000043 -0.000000140 -0.000000092 26 6 0.000000278 0.000000300 0.000000058 27 6 0.000000479 0.000000708 0.000000334 28 6 0.000000725 0.000000898 0.000000410 29 6 0.000000662 0.000000752 0.000000249 30 6 0.000000384 0.000000387 0.000000102 31 6 0.000000282 0.000000105 0.000000086 32 1 -0.000000933 0.000000803 0.000001207 33 1 -0.000000597 0.000000477 0.000000608 34 1 0.000000207 0.000000195 -0.000000025 35 1 0.000000171 -0.000000447 -0.000000480 36 1 -0.000000366 -0.000001222 -0.000000839 37 1 -0.000000615 -0.000000987 -0.000000501 38 1 -0.000000680 -0.000000814 -0.000000274 39 1 0.000000188 0.000000252 0.000000124 40 1 0.000000260 0.000000040 -0.000000046 41 1 0.000000582 0.000000832 0.000000343 42 1 0.000000793 0.000000940 0.000000319 43 1 0.000000341 0.000000260 -0.000000001 44 1 -0.000000480 -0.000000215 0.000000084 45 1 -0.000000529 -0.000000263 0.000000003 46 1 0.000000869 0.000000066 -0.000000451 47 1 0.000000881 -0.000000363 -0.000000826 48 1 0.000000911 0.000000029 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000061 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 96 DE= 1.96D-11 DEPred=-1.51D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00247 0.00284 0.00308 0.00345 0.00771 Eigenvalues --- 0.00962 0.01114 0.01321 0.01470 0.01623 Eigenvalues --- 0.01797 0.01879 0.02006 0.02053 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02176 0.02183 Eigenvalues --- 0.02191 0.02203 0.02205 0.02227 0.02231 Eigenvalues --- 0.02239 0.02255 0.02263 0.02293 0.02314 Eigenvalues --- 0.02381 0.02486 0.02558 0.03128 0.04153 Eigenvalues --- 0.04356 0.04614 0.04860 0.05106 0.05403 Eigenvalues --- 0.05518 0.05617 0.05986 0.06490 0.06582 Eigenvalues --- 0.07118 0.08245 0.08459 0.09516 0.12727 Eigenvalues --- 0.14820 0.15465 0.15785 0.15911 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16014 0.16026 0.16200 0.16849 0.18019 Eigenvalues --- 0.19024 0.19230 0.20729 0.21880 0.22048 Eigenvalues --- 0.22457 0.22972 0.23248 0.23499 0.23695 Eigenvalues --- 0.24062 0.24573 0.24802 0.24986 0.24995 Eigenvalues --- 0.25016 0.25203 0.25778 0.25844 0.26528 Eigenvalues --- 0.27240 0.28943 0.29360 0.29873 0.30180 Eigenvalues --- 0.32153 0.33472 0.34129 0.34442 0.34494 Eigenvalues --- 0.34575 0.34708 0.34785 0.34822 0.35363 Eigenvalues --- 0.35416 0.35440 0.35465 0.35479 0.35585 Eigenvalues --- 0.35671 0.35944 0.35965 0.36221 0.36558 Eigenvalues --- 0.38100 0.39740 0.41148 0.42178 0.42378 Eigenvalues --- 0.42979 0.43284 0.45402 0.45696 0.46219 Eigenvalues --- 0.46640 0.46807 0.46877 0.47202 0.47682 Eigenvalues --- 0.47869 0.48102 0.49327 0.51293 0.52282 Eigenvalues --- 0.52789 0.53435 0.54095 0.56057 0.59102 Eigenvalues --- 0.63601 0.66136 1.26935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.26681515D-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= 2.47063929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003021 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.081978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975960 6.687830 2 9 0 -2.023079 10.801306 2.789510 3 9 0 2.366683 9.389063 -0.064354 4 8 0 1.086727 8.436996 4.451644 5 7 0 1.114463 11.198075 5.101798 6 7 0 2.091474 10.926236 5.993023 7 7 0 2.730207 12.591033 4.598095 8 7 0 -0.482871 7.381285 6.490165 9 7 0 3.758083 4.204124 11.986491 10 6 0 3.034026 11.786228 5.648997 11 6 0 1.514400 12.187875 4.279514 12 6 0 -0.113724 10.439112 5.102062 13 6 0 -0.055714 9.197586 4.168439 14 6 0 -1.347734 8.334932 4.370516 15 6 0 -1.352031 7.106936 3.450607 16 6 0 -1.466693 7.890376 5.802413 17 6 0 -2.180344 7.281630 8.048476 18 6 0 -0.859627 7.036326 7.770408 19 6 0 2.978135 4.688867 11.273372 20 6 0 0.127342 6.443667 8.683985 21 6 0 -0.105059 6.381639 10.065754 22 6 0 0.823525 5.805789 10.917170 23 6 0 2.016634 5.283165 10.397743 24 6 0 2.264216 5.348844 9.020058 25 6 0 1.326454 5.924067 8.176590 26 6 0 0.056268 9.652059 2.717139 27 6 0 1.174313 9.306650 1.956445 28 6 0 1.280408 9.737414 0.642401 29 6 0 0.304996 10.513595 0.034951 30 6 0 -0.814916 10.866135 0.781476 31 6 0 -0.918335 10.434429 2.093901 32 1 0 3.973721 11.838086 6.182046 33 1 0 0.894737 12.578353 3.484235 34 1 0 0.938636 8.021953 5.322106 35 1 0 -2.212219 8.961749 4.133333 36 1 0 -2.730394 7.073625 8.954852 37 1 0 -1.012190 6.804230 10.485763 38 1 0 0.637343 5.764926 11.985034 39 1 0 3.188282 4.946533 8.618748 40 1 0 1.513901 5.969447 7.109674 41 1 0 1.956508 8.704836 2.401817 42 1 0 0.423445 10.832047 -0.994593 43 1 0 -1.610091 11.470835 0.359338 44 1 0 -0.937217 11.094419 4.812060 45 1 0 -0.271833 10.114797 6.132278 46 1 0 -0.462526 6.499241 3.630761 47 1 0 -2.238527 6.494178 3.634449 48 1 0 -1.357606 7.412357 2.401437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905121 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432444 3.917687 5.615132 2.836728 0.000000 6 N 5.892368 5.216095 6.255434 3.095429 1.350085 7 N 7.619846 5.391459 5.667733 4.469731 2.191958 8 N 2.556675 5.269121 7.423803 2.780960 4.364279 9 N 9.351797 12.709409 13.192514 9.045843 10.163812 10 C 7.179437 5.892456 6.231703 4.054994 2.080883 11 C 6.601091 4.081230 5.237262 3.779103 1.347518 12 C 4.085575 3.020715 5.826395 2.423343 1.443769 13 C 4.035297 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880149 2.437950 3.846397 15 C 3.718251 3.812575 5.602846 2.952741 5.054448 16 C 1.739513 4.226187 7.166574 2.939953 4.253715 17 C 1.715735 6.330053 9.535971 4.994580 5.905693 18 C 2.544208 6.351223 8.793630 4.094431 5.323407 19 C 8.192198 11.590943 12.288602 8.010111 9.161407 20 C 3.984200 7.639252 9.498602 4.775615 6.034142 21 C 4.702320 8.726740 10.852336 6.096154 7.023258 22 C 6.076496 9.955762 11.653971 6.985382 7.935990 23 C 6.767347 10.230072 11.244395 6.794666 7.990439 24 C 6.296803 9.323624 9.942857 5.638579 7.133596 25 C 4.981335 8.001715 9.000079 4.499723 6.108554 26 C 5.261459 2.376907 3.625450 2.355150 3.032581 27 C 6.423563 3.626473 2.347800 2.643858 3.670738 28 C 7.592378 4.081050 1.341955 4.029756 4.695455 29 C 7.833948 3.618052 2.350530 4.942726 5.176552 30 C 6.917094 2.344368 3.608288 4.794485 4.743192 31 C 5.596696 1.356071 4.067210 3.683607 3.709834 32 H 7.954239 6.967483 6.899115 4.785022 3.122805 33 H 6.805589 3.486286 4.993063 4.257179 2.137746 34 H 4.132652 4.786501 5.737792 0.975652 3.188605 35 H 2.838792 2.285958 6.226517 3.355553 4.123820 36 H 2.450926 7.239291 10.615438 6.058719 6.829351 37 H 4.426881 8.731026 11.375548 6.594086 7.267434 38 H 6.775037 10.816683 12.700895 8.005866 8.782124 39 H 7.122246 9.768145 9.788123 5.827918 7.466689 40 H 4.922781 7.383828 7.992978 3.651905 5.615129 41 H 6.564184 4.514709 2.591990 2.242776 3.770302 42 H 8.867642 4.506202 2.593014 5.986460 6.146337 43 H 7.354619 2.554323 4.508660 5.764023 5.476177 44 H 4.164283 2.314243 6.132161 3.359783 2.074628 45 H 3.481073 3.835655 6.773972 2.735915 2.038920 46 H 4.215628 4.653041 5.478081 2.613223 5.170096 47 H 3.470098 4.394507 6.577952 3.936961 5.960058 48 H 4.611232 3.475403 4.884447 3.350820 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406659 0.000000 9 N 9.158932 11.224311 7.634765 0.000000 10 C 1.321493 1.358091 5.699093 9.908400 0.000000 11 C 2.204736 1.319930 5.655032 11.321302 2.084722 12 C 2.427756 3.601762 3.378373 10.062868 3.467303 13 C 3.305715 4.411512 2.978561 10.030037 4.294136 14 C 4.601688 5.898795 2.479989 10.056640 5.722392 15 C 5.736607 6.932296 3.173267 10.363440 6.779837 16 C 4.681167 6.415647 1.303872 8.895479 5.954634 17 C 5.979672 8.013015 2.306442 7.761695 7.296476 18 C 5.196104 7.335206 1.378391 6.864398 6.497883 19 C 8.220281 10.347223 6.488971 1.162684 9.055896 20 C 5.585027 7.826846 2.462587 5.394847 6.797274 21 C 6.485774 8.745891 3.731872 4.832666 7.653182 22 C 7.216224 9.466028 4.877215 3.510044 8.270769 23 C 7.159009 9.356818 5.091051 2.592507 8.116373 24 C 6.348235 8.498248 4.251783 3.513082 7.307296 25 C 5.511344 7.695751 2.870743 4.835946 6.608287 26 C 4.061652 4.396080 4.436532 11.371206 4.692283 27 C 4.445021 4.492916 5.196914 11.546145 4.820973 28 C 5.540784 5.088475 6.546515 12.862525 5.686723 29 C 6.233811 5.569532 7.218165 13.948926 6.370613 30 C 5.967490 5.487235 6.696534 13.814741 6.273251 31 C 4.950150 4.922783 5.370145 12.591621 5.485182 32 H 2.100013 2.149920 6.310249 9.592469 1.081600 33 H 3.233526 2.147043 6.159784 12.272523 3.144871 34 H 3.195939 4.960888 1.948205 8.181633 4.320565 35 H 5.083250 6.149413 3.323127 10.952241 6.148008 36 H 6.845834 8.901757 3.349730 7.715257 8.146523 37 H 6.841664 9.064063 4.071605 5.636332 8.036571 38 H 8.041009 10.273397 5.836187 3.489287 9.063418 39 H 6.622256 8.649501 4.892469 3.495359 7.458193 40 H 5.113733 7.185599 2.522733 5.651199 6.187027 41 H 4.224878 4.530428 4.941351 10.740952 4.604367 42 H 7.184565 6.300265 8.291609 14.951846 7.201588 43 H 6.762882 6.169286 7.455340 14.724573 7.046118 44 H 3.255138 3.966816 4.099980 10.999748 4.117017 45 H 2.502608 4.183026 2.764907 9.243813 3.735766 46 H 5.630408 6.945446 2.992426 9.638430 6.652172 47 H 6.629850 7.923924 3.467621 10.533768 7.737183 48 H 6.094505 6.953719 4.181366 11.328560 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379263 1.554478 0.000000 14 C 4.800548 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969355 2.523793 1.504031 2.481515 17 C 7.206070 4.787689 4.820750 3.915364 4.675149 18 C 6.660390 4.388096 4.276856 3.672042 4.348348 19 C 10.358170 8.983872 8.944990 8.925040 9.262453 20 C 7.370158 5.371393 5.292234 4.935458 5.478752 21 C 8.355573 6.411037 6.535313 6.147791 6.770611 22 C 9.234003 7.494104 7.604125 7.346401 7.885150 23 C 9.239047 7.691973 7.643399 7.547167 7.933269 24 C 8.355078 6.849534 6.613101 6.601602 6.869273 25 C 7.379553 5.649111 5.356452 5.239250 5.559530 26 C 3.316252 2.517183 1.524913 2.537656 2.999822 27 C 3.716687 3.582795 2.533334 3.623907 3.667926 28 C 4.391822 4.724888 3.809145 4.772099 4.662100 29 C 4.720401 5.084928 4.352898 5.125935 5.100762 30 C 4.405562 4.397896 3.851229 4.424036 4.641587 31 C 3.710752 3.113914 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623565 7.629429 33 H 1.081168 2.865434 3.577859 4.880655 5.914854 34 H 4.332829 2.645475 1.924004 2.496190 3.096275 35 H 4.931222 2.743122 2.169647 1.093842 2.155545 36 H 8.126045 5.746081 5.880040 4.951644 5.674303 37 H 8.595627 6.557731 6.822871 6.312834 7.049861 38 H 10.069685 8.353886 8.565200 8.278064 8.865385 39 H 8.606269 7.310181 6.957026 7.078430 7.210511 40 H 6.832178 5.163097 4.640630 4.613834 4.785000 41 H 3.981552 3.819017 2.722644 3.864016 3.820952 42 H 5.553796 6.132875 5.436723 6.177139 6.065358 43 H 5.064027 5.079075 4.700319 5.098261 5.354078 44 H 2.736727 1.091636 2.188440 2.824580 4.233869 45 H 3.304696 1.091569 2.178220 2.725671 4.171980 46 H 6.057200 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714995 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763371 10.314054 6.775108 27 C 4.875676 7.243430 6.564560 10.553806 7.385975 28 C 6.130566 8.535669 7.917330 11.890654 8.766152 29 C 6.579041 8.991057 8.560668 12.937358 9.560422 30 C 5.872798 8.217199 7.969605 12.752480 9.104709 31 C 4.530558 6.854909 6.616138 11.508981 7.774885 32 H 6.732506 7.881458 6.995788 8.833127 7.081956 33 H 5.738242 7.638305 7.222405 11.280744 8.078408 34 H 2.456341 4.208231 3.193649 7.119451 3.801502 35 H 2.118839 4.260536 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672766 3.408477 39 H 6.186013 5.882180 4.633841 2.675365 3.408082 40 H 3.779265 4.031206 2.684853 4.595676 2.150788 41 H 4.893434 7.143096 6.287790 9.791640 6.922743 42 H 7.643646 10.057946 9.637375 13.955932 10.631107 43 H 6.516695 8.774820 8.669027 13.644157 9.878808 44 H 3.395149 5.153360 5.022545 9.905030 6.144476 45 H 2.546477 3.916767 3.536376 8.150697 4.488624 46 H 2.767613 4.804086 4.193188 8.574678 5.087840 47 H 2.691684 4.484094 4.393341 9.424746 5.576531 48 H 3.436137 5.708155 5.405111 10.243401 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045112 9.089719 9.051075 7.944777 6.731783 27 C 8.715124 9.626717 9.389007 8.169868 7.082035 28 C 10.098532 11.010781 10.749376 9.508552 8.444391 29 C 10.856253 11.868235 11.733481 10.547291 9.401778 30 C 10.335010 11.446566 11.474312 10.382475 9.148617 31 C 8.979809 10.114764 10.203106 9.163158 7.898198 32 H 7.841713 8.290582 8.035502 7.286082 6.779517 33 H 9.094793 10.055905 10.113111 9.207965 8.153778 34 H 5.126610 6.019084 5.867294 4.751581 3.563650 35 H 6.803728 8.074421 8.405833 7.547956 6.172329 36 H 2.933484 4.253050 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269416 9.066386 8.697487 7.426875 6.440314 42 H 11.933848 12.934969 12.771596 11.564911 10.440990 43 H 11.062529 12.226326 12.337341 11.291461 10.024936 44 H 7.106623 8.266933 8.584624 7.808204 6.570906 45 H 5.425543 6.531658 6.839294 6.122510 4.929092 46 H 6.445988 7.431457 7.308702 6.148419 4.918926 47 H 6.776875 7.930199 8.081776 7.112754 5.802168 48 H 7.834093 8.936223 8.936435 7.821881 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668399 5.665735 6.508028 7.280151 7.282986 33 H 3.139214 3.621649 4.036793 4.063075 3.627604 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302251 8.319305 9.606204 10.030534 9.211746 37 H 8.342856 9.153806 10.523847 11.167535 10.521937 38 H 10.066844 10.649167 12.035346 12.863313 12.395609 39 H 8.171933 8.212976 9.498139 10.629539 10.606136 40 H 5.914448 6.148823 7.488506 8.494848 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730588 3.976080 4.913795 4.970032 4.038896 45 H 3.461929 4.492440 5.717571 6.137521 5.430518 46 H 3.323268 3.655698 4.738553 5.443710 5.226124 47 H 4.009956 4.730029 5.643920 5.965032 5.411112 48 H 2.667390 3.193271 3.931822 4.240540 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528047 0.000000 33 H 3.133157 4.160087 0.000000 34 H 4.437306 4.951173 4.913296 0.000000 35 H 2.828817 7.122949 4.811894 3.496325 0.000000 36 H 7.851828 8.679499 8.565702 5.249566 5.203899 37 H 9.143877 8.289813 9.273524 5.652603 6.815300 38 H 11.048028 9.038218 10.897368 7.041276 8.943651 39 H 9.463347 7.351730 9.479887 5.038548 8.087418 40 H 7.142116 6.430563 7.563387 2.781926 5.629961 41 H 3.369128 5.308157 4.159701 3.167093 4.521331 42 H 3.390762 8.069741 4.830279 6.932729 6.061383 43 H 2.135737 8.075751 4.155206 6.558952 4.571773 44 H 2.797201 5.152399 2.705778 3.635797 2.575768 45 H 4.102270 4.582242 3.800280 2.549825 3.015028 46 H 4.249165 7.395446 6.230509 2.672556 3.062344 47 H 4.431903 8.581353 6.845224 3.908535 2.517635 48 H 3.069276 7.893233 5.738729 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.715543 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819050 10.110456 7.368334 5.462799 42 H 11.093416 12.250833 13.935286 11.606029 9.513838 43 H 9.719743 11.165982 13.144017 11.567573 9.251575 44 H 6.045246 7.113525 9.073825 8.325090 6.127998 45 H 4.822880 5.519131 7.348656 6.698200 4.618233 46 H 5.815418 6.883763 8.458299 6.373329 4.036061 47 H 5.374419 6.967103 8.861981 7.529190 5.141328 48 H 6.704217 8.114521 9.926690 8.087048 5.700442 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460159 5.969711 4.518980 0.000000 45 H 4.568351 7.196537 6.079195 1.773519 0.000000 46 H 3.496667 6.399379 6.061011 4.768277 4.400704 47 H 4.899460 6.879769 5.990692 4.923656 4.818289 48 H 3.557225 5.138039 4.550292 4.421019 4.732996 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722005 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824769278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000037 0.000006 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2250 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 -0.000000984 -0.000000714 2 9 -0.000000025 -0.000000192 -0.000000204 3 9 0.000000947 0.000001269 0.000000553 4 8 0.000000217 0.000000371 0.000000045 5 7 -0.000000711 0.000000782 0.000000681 6 7 -0.000000457 -0.000000246 0.000000590 7 7 -0.000001161 0.000000844 0.000001119 8 7 0.000000035 -0.000000320 -0.000000420 9 7 -0.000000342 -0.000000076 0.000000094 10 6 -0.000000966 0.000000831 0.000001053 11 6 -0.000000280 0.000000162 0.000000409 12 6 -0.000000489 -0.000000016 0.000000277 13 6 0.000000155 0.000000052 0.000000015 14 6 0.000000265 -0.000000330 -0.000000383 15 6 0.000000779 -0.000000101 -0.000000569 16 6 0.000000234 -0.000000445 -0.000000414 17 6 -0.000000272 -0.000000949 -0.000000662 18 6 -0.000000151 -0.000000603 -0.000000468 19 6 -0.000000219 -0.000000208 0.000000058 20 6 -0.000000217 -0.000000496 -0.000000263 21 6 -0.000000392 -0.000000767 -0.000000389 22 6 -0.000000560 -0.000000638 -0.000000320 23 6 -0.000000295 -0.000000271 -0.000000045 24 6 0.000000104 -0.000000030 -0.000000018 25 6 0.000000005 -0.000000103 -0.000000207 26 6 0.000000346 0.000000329 0.000000141 27 6 0.000000561 0.000000695 0.000000274 28 6 0.000000686 0.000000926 0.000000339 29 6 0.000000648 0.000000751 0.000000300 30 6 0.000000417 0.000000369 0.000000091 31 6 0.000000238 0.000000211 -0.000000056 32 1 -0.000000964 0.000000775 0.000001246 33 1 -0.000000514 0.000000357 0.000000776 34 1 0.000000115 0.000000144 0.000000088 35 1 0.000000176 -0.000000437 -0.000000461 36 1 -0.000000399 -0.000001241 -0.000000847 37 1 -0.000000637 -0.000001071 -0.000000534 38 1 -0.000000695 -0.000000868 -0.000000348 39 1 0.000000247 0.000000247 0.000000080 40 1 0.000000299 0.000000072 -0.000000154 41 1 0.000000612 0.000000811 0.000000373 42 1 0.000000787 0.000000920 0.000000359 43 1 0.000000366 0.000000229 0.000000010 44 1 -0.000000487 -0.000000227 0.000000114 45 1 -0.000000531 -0.000000235 0.000000173 46 1 0.000000880 0.000000060 -0.000000449 47 1 0.000000877 -0.000000365 -0.000000821 48 1 0.000000910 0.000000013 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000060 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 97 DE= -2.00D-11 DEPred=-2.08D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00218 0.00252 0.00312 0.00333 0.00773 Eigenvalues --- 0.00962 0.01118 0.01339 0.01465 0.01624 Eigenvalues --- 0.01797 0.01879 0.02006 0.02055 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02241 0.02255 0.02264 0.02294 0.02346 Eigenvalues --- 0.02407 0.02486 0.02582 0.03129 0.04154 Eigenvalues --- 0.04364 0.04614 0.04860 0.05107 0.05410 Eigenvalues --- 0.05520 0.05617 0.05987 0.06497 0.06592 Eigenvalues --- 0.07134 0.08252 0.08474 0.09535 0.12739 Eigenvalues --- 0.14894 0.15535 0.15794 0.15924 0.15996 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16030 0.16203 0.16882 0.18015 Eigenvalues --- 0.19018 0.19266 0.20733 0.21993 0.22052 Eigenvalues --- 0.22477 0.22976 0.23249 0.23511 0.23678 Eigenvalues --- 0.24082 0.24587 0.24845 0.24991 0.24998 Eigenvalues --- 0.25021 0.25230 0.25793 0.25874 0.26609 Eigenvalues --- 0.27254 0.28965 0.29357 0.29905 0.30200 Eigenvalues --- 0.32219 0.33476 0.34127 0.34446 0.34496 Eigenvalues --- 0.34580 0.34705 0.34784 0.34827 0.35362 Eigenvalues --- 0.35417 0.35441 0.35465 0.35480 0.35594 Eigenvalues --- 0.35672 0.35943 0.35968 0.36216 0.36578 Eigenvalues --- 0.38198 0.39770 0.41208 0.42226 0.42378 Eigenvalues --- 0.42993 0.43312 0.45405 0.45792 0.46209 Eigenvalues --- 0.46634 0.46807 0.46898 0.47241 0.47687 Eigenvalues --- 0.47874 0.48114 0.49355 0.51308 0.52240 Eigenvalues --- 0.52841 0.53437 0.54103 0.56117 0.59170 Eigenvalues --- 0.63704 0.66214 1.26956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.84417680D-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= 2.17762821D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004535 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 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0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.903369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975959 6.687835 2 9 0 -2.023070 10.801318 2.789517 3 9 0 2.366674 9.389041 -0.064358 4 8 0 1.086725 8.436987 4.451642 5 7 0 1.114481 11.198075 5.101781 6 7 0 2.091512 10.926228 5.992981 7 7 0 2.730210 12.591042 4.598056 8 7 0 -0.482873 7.381297 6.490178 9 7 0 3.758080 4.204125 11.986498 10 6 0 3.034052 11.786229 5.648945 11 6 0 1.514402 12.187877 4.279491 12 6 0 -0.113706 10.439112 5.102066 13 6 0 -0.055711 9.197586 4.168443 14 6 0 -1.347736 8.334943 4.370526 15 6 0 -1.352047 7.106946 3.450617 16 6 0 -1.466694 7.890388 5.802424 17 6 0 -2.180352 7.281624 8.048480 18 6 0 -0.859633 7.036328 7.770417 19 6 0 2.978132 4.688867 11.273379 20 6 0 0.127335 6.443666 8.683994 21 6 0 -0.105102 6.381561 10.065753 22 6 0 0.823483 5.805711 10.917167 23 6 0 2.016630 5.283165 10.397751 24 6 0 2.264249 5.348920 9.020076 25 6 0 1.326484 5.924142 8.176608 26 6 0 0.056269 9.652057 2.717141 27 6 0 1.174310 9.306640 1.956445 28 6 0 1.280404 9.737401 0.642399 29 6 0 0.304995 10.513588 0.034952 30 6 0 -0.814912 10.866136 0.781480 31 6 0 -0.918331 10.434432 2.093905 32 1 0 3.973758 11.838087 6.181976 33 1 0 0.894722 12.578359 3.484227 34 1 0 0.938634 8.021949 5.322107 35 1 0 -2.212217 8.961766 4.133347 36 1 0 -2.730406 7.073616 8.954853 37 1 0 -1.012265 6.804088 10.485757 38 1 0 0.637270 5.764786 11.985025 39 1 0 3.188344 4.946670 8.618773 40 1 0 1.513961 5.969579 7.109700 41 1 0 1.956502 8.704821 2.401815 42 1 0 0.423443 10.832036 -0.994593 43 1 0 -1.610084 11.470840 0.359343 44 1 0 -0.937203 11.094420 4.812075 45 1 0 -0.271801 10.114799 6.132284 46 1 0 -0.462545 6.499245 3.630767 47 1 0 -2.238546 6.494194 3.634465 48 1 0 -1.357626 7.412367 2.401448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905130 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647766 4.245415 4.789460 0.000000 5 N 5.432469 3.917678 5.615121 2.836734 0.000000 6 N 5.892407 5.216087 6.255398 3.095423 1.350085 7 N 7.619871 5.391437 5.667721 4.469748 2.191957 8 N 2.556675 5.269121 7.423806 2.780962 4.364285 9 N 9.351799 12.709410 13.192516 9.045845 10.163823 10 C 7.179473 5.892441 6.231672 4.055002 2.080882 11 C 6.601107 4.081210 5.237258 3.779116 1.347518 12 C 4.085592 3.020719 5.826394 2.423344 1.443769 13 C 4.035304 2.888580 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718239 3.812573 5.602847 2.952739 5.054447 16 C 1.739513 4.226189 7.166575 2.939954 4.253723 17 C 1.715735 6.330061 9.535973 4.994587 5.905722 18 C 2.544209 6.351228 8.793634 4.094437 5.323428 19 C 8.192200 11.590944 12.288604 8.010113 9.161420 20 C 3.984201 7.639255 9.498606 4.775621 6.034162 21 C 4.702319 8.726767 10.852362 6.096185 7.023333 22 C 6.076495 9.955785 11.653995 6.985408 7.936057 23 C 6.767349 10.230074 11.244397 6.794669 7.990453 24 C 6.296807 9.323604 9.942836 5.638555 7.133556 25 C 4.981339 8.001694 9.000057 4.499693 6.108508 26 C 5.261464 2.376907 3.625450 2.355149 3.032571 27 C 6.423566 3.626473 2.347800 2.643857 3.670728 28 C 7.592380 4.081050 1.341955 4.029754 4.695443 29 C 7.833952 3.618052 2.350530 4.942725 5.176538 30 C 6.917099 2.344368 3.608288 4.794485 4.743179 31 C 5.596702 1.356071 4.067210 3.683607 3.709823 32 H 7.954281 6.967468 6.899075 4.785028 3.122804 33 H 6.805594 3.486259 4.993080 4.257196 2.137746 34 H 4.132657 4.786502 5.737791 0.975652 3.188612 35 H 2.838792 2.285958 6.226519 3.355552 4.123816 36 H 2.450924 7.239299 10.615440 6.058727 6.829383 37 H 4.426879 8.731076 11.375594 6.594138 7.267556 38 H 6.775035 10.816719 12.700932 8.005905 8.782221 39 H 7.122251 9.768109 9.788082 5.827872 7.466606 40 H 4.922787 7.383784 7.992931 3.651836 5.615024 41 H 6.564187 4.514709 2.591989 2.242774 3.770296 42 H 8.867645 4.506202 2.593014 5.986458 6.146323 43 H 7.354624 2.554323 4.508660 5.764023 5.476164 44 H 4.164289 2.314251 6.132170 3.359784 2.074627 45 H 3.481104 3.835667 6.773968 2.735910 2.038921 46 H 4.215618 4.653039 5.478079 2.613220 5.170097 47 H 3.470078 4.394506 6.577954 3.936959 5.960058 48 H 4.611221 3.475400 4.884449 3.350820 5.266374 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409218 6.406674 0.000000 9 N 9.158950 11.224347 7.634765 0.000000 10 C 1.321493 1.358091 5.699111 9.908436 0.000000 11 C 2.204736 1.319930 5.655038 11.321323 2.084721 12 C 2.427756 3.601762 3.378369 10.062863 3.467302 13 C 3.305708 4.411515 2.978561 10.030037 4.294135 14 C 4.601690 5.898796 2.479990 10.056641 5.722395 15 C 5.736604 6.932297 3.173272 10.363446 6.779838 16 C 4.681183 6.415657 1.303872 8.895480 5.954650 17 C 5.979719 8.013050 2.306442 7.761699 7.296523 18 C 5.196139 7.335236 1.378391 6.864400 6.497922 19 C 8.220302 10.347259 6.488971 1.162684 9.055934 20 C 5.585061 7.826881 2.462587 5.394848 6.797316 21 C 6.485876 8.745991 3.731879 4.832666 7.653295 22 C 7.216316 9.466124 4.877220 3.510044 8.270876 23 C 7.159034 9.356855 5.091051 2.592507 8.116413 24 C 6.348189 8.498218 4.251778 3.513083 7.307261 25 C 5.511294 7.695715 2.870735 4.835947 6.608247 26 C 4.061632 4.396070 4.436533 11.371206 4.692266 27 C 4.444992 4.492909 5.196916 11.546146 4.820951 28 C 5.540752 5.088459 6.546517 12.862527 5.686693 29 C 6.233781 5.569506 7.218166 13.948927 6.370580 30 C 5.967467 5.487207 6.696536 13.814742 6.273222 31 C 4.950132 4.922762 5.370146 12.591622 5.485161 32 H 2.100013 2.149920 6.310272 9.592516 1.081600 33 H 3.233526 2.147043 6.159786 12.272539 3.144870 34 H 3.195941 4.960908 1.948206 8.181635 4.320580 35 H 5.083251 6.149405 3.323126 10.952241 6.148006 36 H 6.845889 8.901797 3.349730 7.715264 8.146578 37 H 6.841821 9.064214 4.071619 5.636330 8.036739 38 H 8.041137 10.273532 5.836195 3.489287 9.063567 39 H 6.622155 8.649420 4.892459 3.495360 7.458100 40 H 5.113609 7.185498 2.522717 5.651199 6.186914 41 H 4.224849 4.530431 4.941353 10.740954 4.604351 42 H 7.184533 6.300237 8.291610 14.951847 7.201553 43 H 6.762862 6.169254 7.455341 14.724574 7.046089 44 H 3.255141 3.966812 4.099967 10.999736 4.117016 45 H 2.502613 4.183026 2.764901 9.243799 3.735768 46 H 5.630404 6.945453 2.992434 9.638438 6.652176 47 H 6.629851 7.923925 3.467626 10.533774 7.737186 48 H 6.094496 6.953716 4.181372 11.328567 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800544 2.546666 1.566627 0.000000 15 C 5.892319 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206095 4.787704 4.820757 3.915364 4.675141 18 C 6.660410 4.388103 4.276861 3.672043 4.348347 19 C 10.358191 8.983868 8.944991 8.925042 9.262459 20 C 7.370180 5.371396 5.292238 4.935460 5.478753 21 C 8.355652 6.411083 6.535343 6.147800 6.770604 22 C 9.234076 7.494140 7.604149 7.346408 7.885145 23 C 9.239069 7.691971 7.643401 7.547168 7.933273 24 C 8.355043 6.849491 6.613077 6.601596 6.869288 25 C 7.379513 5.649063 5.356425 5.239243 5.559545 26 C 3.316244 2.517184 1.524913 2.537656 2.999822 27 C 3.716683 3.582794 2.533334 3.623907 3.667926 28 C 4.391813 4.724888 3.809145 4.772100 4.662100 29 C 4.720384 5.084929 4.352898 5.125936 5.100761 30 C 4.405540 4.397898 3.851229 4.424036 4.641586 31 C 3.710733 3.113916 2.564685 3.126539 3.619523 32 H 3.128935 4.453167 5.221415 6.623569 7.629431 33 H 1.081168 2.865433 3.577862 4.880648 5.914851 34 H 4.332842 2.645471 1.924003 2.496189 3.096276 35 H 4.931211 2.743122 2.169646 1.093842 2.155545 36 H 8.126073 5.746098 5.880048 4.951643 5.674292 37 H 8.595753 6.557815 6.822924 6.312852 7.049849 38 H 10.069791 8.353946 8.565237 8.278076 8.865375 39 H 8.606191 7.310109 6.956983 7.078419 7.210532 40 H 6.832080 5.163005 4.640570 4.613819 4.785028 41 H 3.981557 3.819016 2.722644 3.864016 3.820953 42 H 5.553779 6.132876 5.436723 6.177140 6.065357 43 H 5.064002 5.079078 4.700320 5.098262 5.354076 44 H 2.736724 1.091636 2.188440 2.824574 4.233865 45 H 3.304696 1.091569 2.178221 2.725677 4.171984 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849722 4.714994 3.515427 2.173403 1.093227 48 H 5.880569 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613042 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232172 0.000000 21 C 4.722972 3.030869 2.503319 3.718858 1.402549 22 C 5.979247 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543669 4.943058 3.763991 2.454114 2.424421 25 C 4.159893 3.762589 2.486173 3.720730 1.401893 26 C 3.865470 6.248567 5.763376 10.314055 6.775112 27 C 4.875677 7.243434 6.564565 10.553808 7.385979 28 C 6.130567 8.535672 7.917334 11.890656 8.766156 29 C 6.579042 8.991061 8.560672 12.937360 9.560426 30 C 5.872800 8.217204 7.969609 12.752481 9.104713 31 C 4.530560 6.854915 6.616142 11.508982 7.774889 32 H 6.732526 7.881514 6.995835 8.833176 7.082008 33 H 5.738239 7.638317 7.222416 11.280761 8.078422 34 H 2.456342 4.208238 3.193655 7.119453 3.801508 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606814 2.938858 37 H 4.829096 2.744593 2.729525 4.584514 2.162162 38 H 6.867998 5.073083 4.649780 2.672766 3.408477 39 H 6.186006 5.882189 4.633842 2.675366 3.408082 40 H 3.779257 4.031218 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791642 6.922747 42 H 7.643647 10.057949 9.637379 13.955934 10.631110 43 H 6.516696 8.774826 8.669031 13.644159 9.878811 44 H 3.395140 5.153363 5.022541 9.905019 6.144470 45 H 2.546485 3.916791 3.536384 8.150684 4.488624 46 H 2.767614 4.804078 4.193189 8.574686 5.087843 47 H 2.691682 4.484078 4.393336 9.424751 5.576530 48 H 3.436137 5.708147 5.405111 10.243408 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045140 9.089743 9.051077 7.944755 6.731758 27 C 8.715151 9.626741 9.389010 8.169847 7.082011 28 C 10.098558 11.010805 10.749378 9.508532 8.444369 29 C 10.856279 11.868258 11.733483 10.547271 9.401756 30 C 10.335036 11.446589 11.474314 10.382455 9.148596 31 C 8.979836 10.114788 10.203108 9.163137 7.898176 32 H 7.841843 8.290708 8.035553 7.286049 6.779480 33 H 9.094858 10.055965 10.113127 9.207932 8.153739 34 H 5.126640 6.019109 5.867297 4.751558 3.563621 35 H 6.803737 8.074428 8.405833 7.547949 6.172320 36 H 2.933473 4.253045 5.274659 5.284449 4.287810 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269443 9.066410 8.697490 7.426853 6.440289 42 H 11.933874 12.934992 12.771598 11.564891 10.440969 43 H 11.062555 12.226349 12.337343 11.291441 10.024915 44 H 7.106657 8.266960 8.584614 7.808158 6.570855 45 H 5.425591 6.531692 6.839285 6.122458 4.929034 46 H 6.445981 7.431453 7.308710 6.148439 4.918947 47 H 6.776853 7.930182 8.081779 7.112778 5.802194 48 H 7.834089 8.936222 8.936440 7.821893 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668380 5.665709 6.507991 7.280112 7.282954 33 H 3.139214 3.621662 4.036802 4.063072 3.627589 34 H 3.197134 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053845 4.100500 36 H 7.302257 8.319310 9.606207 10.030538 9.211751 37 H 8.342906 9.153854 10.523894 11.167582 10.521986 38 H 10.066881 10.649204 12.035382 12.863349 12.395645 39 H 8.171892 8.212934 9.498098 10.629499 10.606097 40 H 5.914396 6.148771 7.488458 8.494803 8.333444 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730594 3.976087 4.913804 4.970043 4.038906 45 H 3.461930 4.492437 5.717569 6.137523 5.430524 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193274 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528024 0.000000 33 H 3.133141 4.160086 0.000000 34 H 4.437306 4.951188 4.913309 0.000000 35 H 2.828818 7.122949 4.811878 3.496323 0.000000 36 H 7.851834 8.679565 8.565716 5.249574 5.203898 37 H 9.143927 8.290000 9.273631 5.652652 6.815319 38 H 11.048064 9.038390 10.897459 7.041312 8.943663 39 H 9.463308 7.351631 9.479817 5.038505 8.087404 40 H 7.142069 6.430448 7.563298 2.781854 5.629944 41 H 3.369128 5.308135 4.159722 3.167092 4.521332 42 H 3.390762 8.069698 4.830277 6.932728 6.061384 43 H 2.135737 8.075718 4.155184 6.558952 4.571774 44 H 2.797210 5.152398 2.705772 3.635791 2.575761 45 H 4.102276 4.582244 3.800277 2.549816 3.015038 46 H 4.249163 7.395451 6.230511 2.672558 3.062344 47 H 4.431903 8.581359 6.845217 3.908535 2.517635 48 H 3.069274 7.893228 5.738724 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316964 0.000000 38 H 4.715529 2.459454 0.000000 39 H 6.298289 4.957897 4.302202 0.000000 40 H 4.757955 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819097 10.110493 7.368290 5.462744 42 H 11.093419 12.250880 13.935322 11.605990 9.513795 43 H 9.719747 11.166030 13.144053 11.567536 9.251533 44 H 6.045251 7.113597 9.073873 8.325018 6.127910 45 H 4.822906 5.519223 7.348713 6.698118 4.618131 46 H 5.815409 6.883750 8.458289 6.373357 4.036100 47 H 5.374400 6.967065 8.861952 7.529229 5.141380 48 H 6.704207 8.114514 9.926685 8.087065 5.700464 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460164 5.969723 4.518991 0.000000 45 H 4.568344 7.196539 6.079202 1.773519 0.000000 46 H 3.496666 6.399376 6.061008 4.768273 4.400705 47 H 4.899461 6.879770 5.990692 4.923651 4.818295 48 H 3.557229 5.138038 4.550290 4.421018 4.733001 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722005 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821707021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000042 -0.000012 0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3336 1988. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 755. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000920 -0.000000855 2 9 0.000000061 -0.000000213 -0.000000129 3 9 0.000000941 0.000001277 0.000000547 4 8 0.000000301 0.000000282 0.000000248 5 7 -0.000000463 -0.000000757 0.000000018 6 7 -0.000001048 0.000001374 0.000001183 7 7 -0.000000305 0.000000284 0.000001046 8 7 0.000000131 -0.000000390 -0.000000178 9 7 -0.000000296 -0.000000098 0.000000123 10 6 -0.000000462 0.000000457 0.000000774 11 6 -0.000001104 0.000001218 0.000001483 12 6 -0.000000327 -0.000000281 -0.000000071 13 6 0.000000034 0.000000208 0.000000005 14 6 0.000000230 -0.000000227 -0.000000347 15 6 0.000000772 -0.000000163 -0.000000531 16 6 -0.000000202 -0.000000496 -0.000000577 17 6 -0.000000180 -0.000001005 -0.000000777 18 6 -0.000000112 -0.000000639 -0.000000444 19 6 -0.000000297 -0.000000166 0.000000013 20 6 -0.000000110 -0.000000508 -0.000000405 21 6 -0.000000481 -0.000000723 -0.000000395 22 6 -0.000000373 -0.000000665 -0.000000218 23 6 -0.000000285 -0.000000250 -0.000000215 24 6 -0.000000054 -0.000000045 -0.000000105 25 6 0.000000145 -0.000000224 -0.000000069 26 6 0.000000189 0.000000299 0.000000073 27 6 0.000000567 0.000000708 0.000000254 28 6 0.000000737 0.000000890 0.000000417 29 6 0.000000646 0.000000757 0.000000248 30 6 0.000000434 0.000000383 0.000000043 31 6 0.000000195 0.000000128 0.000000108 32 1 -0.000000991 0.000000774 0.000001184 33 1 -0.000000678 0.000000474 0.000000584 34 1 0.000000197 0.000000154 0.000000078 35 1 0.000000153 -0.000000443 -0.000000487 36 1 -0.000000339 -0.000001236 -0.000000840 37 1 -0.000000643 -0.000000969 -0.000000512 38 1 -0.000000689 -0.000000821 -0.000000299 39 1 0.000000165 0.000000248 0.000000123 40 1 0.000000250 0.000000043 -0.000000083 41 1 0.000000586 0.000000838 0.000000357 42 1 0.000000789 0.000000935 0.000000334 43 1 0.000000333 0.000000254 0.000000002 44 1 -0.000000484 -0.000000189 0.000000052 45 1 -0.000000509 -0.000000261 0.000000034 46 1 0.000000866 0.000000055 -0.000000460 47 1 0.000000864 -0.000000378 -0.000000829 48 1 0.000000914 0.000000030 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001483 RMS 0.000000559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000104 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 98 DE= 6.37D-11 DEPred=-2.90D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00245 0.00273 0.00306 0.00350 0.00768 Eigenvalues --- 0.00963 0.01113 0.01317 0.01475 0.01623 Eigenvalues --- 0.01797 0.01879 0.02008 0.02053 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02176 0.02182 Eigenvalues --- 0.02192 0.02204 0.02205 0.02228 0.02232 Eigenvalues --- 0.02240 0.02255 0.02263 0.02293 0.02348 Eigenvalues --- 0.02420 0.02485 0.02668 0.03128 0.04153 Eigenvalues --- 0.04353 0.04615 0.04863 0.05106 0.05403 Eigenvalues --- 0.05519 0.05617 0.05986 0.06494 0.06596 Eigenvalues --- 0.07130 0.08242 0.08453 0.09504 0.12721 Eigenvalues --- 0.14902 0.15431 0.15791 0.15915 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16028 0.16205 0.16882 0.18014 Eigenvalues --- 0.19029 0.19194 0.20726 0.21844 0.22047 Eigenvalues --- 0.22508 0.22973 0.23256 0.23490 0.23698 Eigenvalues --- 0.24055 0.24576 0.24805 0.24983 0.24996 Eigenvalues --- 0.25022 0.25218 0.25776 0.25856 0.26524 Eigenvalues --- 0.27233 0.28958 0.29355 0.29863 0.30182 Eigenvalues --- 0.32171 0.33471 0.34129 0.34438 0.34494 Eigenvalues --- 0.34576 0.34705 0.34776 0.34816 0.35362 Eigenvalues --- 0.35416 0.35438 0.35467 0.35477 0.35590 Eigenvalues --- 0.35671 0.35942 0.35966 0.36219 0.36558 Eigenvalues --- 0.38074 0.39730 0.41202 0.42254 0.42382 Eigenvalues --- 0.42978 0.43238 0.45405 0.45662 0.46183 Eigenvalues --- 0.46640 0.46805 0.46892 0.47191 0.47688 Eigenvalues --- 0.47875 0.48106 0.49331 0.51290 0.52248 Eigenvalues --- 0.52756 0.53431 0.54106 0.56055 0.59090 Eigenvalues --- 0.63624 0.66150 1.26951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.46196618D-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= 2.45207401D-03 Quartic linear search produced a step of -0.84632. Iteration 1 RMS(Cart)= 0.00004679 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 -0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 -0.00000 0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 -0.00000 0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64997 R38 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 0.00000 -0.00000 1.91340 A4 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 0.00000 1.78424 A8 1.96209 0.00000 -0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 -0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 -0.00000 0.00000 -0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 -0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 -0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 -0.00000 0.00000 0.00000 1.91380 A26 1.92563 -0.00000 -0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 -0.00000 0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 0.00000 -0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 -0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 -0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 -0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 -0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 0.00000 2.09052 A57 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 -0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 -0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 -0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 -0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 -0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A67 2.14175 -0.00000 -0.00000 0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 -0.00000 0.00000 2.04254 A69 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A70 2.08525 0.00000 -0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 -0.00000 0.00000 -0.00000 2.07600 A74 2.13541 0.00000 -0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 -0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 0.00000 2.12121 A78 2.08220 -0.00000 -0.00000 0.00000 0.00000 2.08220 A79 2.12070 0.00000 0.00000 -0.00000 0.00000 2.12070 A80 2.08028 0.00000 -0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 -0.00000 0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 -0.00000 0.00000 2.05153 A83 2.14743 0.00000 -0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 0.00000 0.00001 -0.00000 0.00001 3.11733 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00707 D4 -3.10947 -0.00000 0.00000 0.00000 0.00001 -3.10947 D5 1.23065 -0.00000 0.00000 0.00000 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00000 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00000 0.00001 -2.97332 D8 0.00298 -0.00000 -0.00001 0.00001 -0.00001 0.00298 D9 3.11117 -0.00000 -0.00001 0.00000 -0.00000 3.11117 D10 -0.00453 0.00000 0.00001 -0.00001 0.00001 -0.00453 D11 -3.13808 0.00000 0.00000 -0.00000 0.00000 -3.13808 D12 -3.10877 0.00000 0.00001 -0.00000 0.00000 -3.10877 D13 0.04087 -0.00000 -0.00000 0.00000 -0.00000 0.04087 D14 -1.58455 -0.00000 -0.00001 -0.00000 -0.00001 -1.58456 D15 2.55183 -0.00000 -0.00001 -0.00000 -0.00001 2.55182 D16 0.51112 -0.00000 -0.00001 -0.00000 -0.00001 0.51111 D17 1.51615 0.00000 -0.00000 -0.00000 -0.00001 1.51614 D18 -0.63066 0.00000 -0.00001 -0.00000 -0.00001 -0.63067 D19 -2.67137 0.00000 -0.00001 -0.00000 -0.00001 -2.67138 D20 -0.00059 0.00000 0.00001 -0.00000 0.00000 -0.00058 D21 3.13344 0.00000 0.00000 -0.00000 0.00000 3.13344 D22 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 D23 -3.13589 0.00000 0.00000 -0.00000 0.00000 -3.13589 D24 0.00383 -0.00000 -0.00001 0.00000 -0.00000 0.00383 D25 3.13702 0.00000 0.00000 -0.00000 0.00000 3.13702 D26 -0.00730 -0.00000 -0.00000 0.00000 -0.00000 -0.00730 D27 -3.12414 -0.00000 -0.00001 0.00000 -0.00001 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-0.00000 0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 -0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.307083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961554 7.975963 6.687832 2 9 0 -2.023080 10.801304 2.789508 3 9 0 2.366684 9.389062 -0.064353 4 8 0 1.086730 8.437002 4.451645 5 7 0 1.114462 11.198082 5.101793 6 7 0 2.091477 10.926245 5.993015 7 7 0 2.730199 12.591046 4.598086 8 7 0 -0.482868 7.381288 6.490169 9 7 0 3.758074 4.204106 11.986491 10 6 0 3.034023 11.786243 5.648988 11 6 0 1.514395 12.187880 4.279505 12 6 0 -0.113723 10.439116 5.102063 13 6 0 -0.055712 9.197590 4.168441 14 6 0 -1.347730 8.334934 4.370519 15 6 0 -1.352025 7.106936 3.450612 16 6 0 -1.466690 7.890380 5.802416 17 6 0 -2.180343 7.281631 8.048478 18 6 0 -0.859625 7.036328 7.770411 19 6 0 2.978128 4.688852 11.273372 20 6 0 0.127342 6.443665 8.683987 21 6 0 -0.105058 6.381639 10.065757 22 6 0 0.823524 5.805785 10.917172 23 6 0 2.016630 5.283155 10.397745 24 6 0 2.264212 5.348833 9.020059 25 6 0 1.326451 5.924060 8.176591 26 6 0 0.056269 9.652060 2.717139 27 6 0 1.174315 9.306652 1.956446 28 6 0 1.280409 9.737414 0.642401 29 6 0 0.304995 10.513592 0.034950 30 6 0 -0.814917 10.866132 0.781474 31 6 0 -0.918335 10.434428 2.093900 32 1 0 3.973720 11.838106 6.182035 33 1 0 0.894729 12.578354 3.484227 34 1 0 0.938639 8.021957 5.322107 35 1 0 -2.212217 8.961749 4.133334 36 1 0 -2.730393 7.073624 8.954853 37 1 0 -1.012187 6.804235 10.485765 38 1 0 0.637341 5.764922 11.985036 39 1 0 3.188276 4.946518 8.618749 40 1 0 1.513899 5.969438 7.109675 41 1 0 1.956510 8.704840 2.401819 42 1 0 0.423444 10.832041 -0.994595 43 1 0 -1.610093 11.470829 0.359335 44 1 0 -0.937218 11.094421 4.812061 45 1 0 -0.271829 10.114802 6.132279 46 1 0 -0.462520 6.499242 3.630768 47 1 0 -2.238520 6.494177 3.634454 48 1 0 -1.357599 7.412355 2.401442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905121 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647762 4.245415 4.789462 0.000000 5 N 5.432446 3.917686 5.615130 2.836728 0.000000 6 N 5.892372 5.216094 6.255428 3.095427 1.350085 7 N 7.619847 5.391455 5.667732 4.469734 2.191957 8 N 2.556676 5.269122 7.423804 2.780962 4.364283 9 N 9.351796 12.709416 13.192520 9.045849 10.163830 10 C 7.179441 5.892454 6.231700 4.054997 2.080882 11 C 6.601091 4.081226 5.237259 3.779102 1.347518 12 C 4.085575 3.020717 5.826395 2.423343 1.443769 13 C 4.035297 2.888579 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880149 2.437950 3.846397 15 C 3.718251 3.812576 5.602845 2.952739 5.054447 16 C 1.739513 4.226188 7.166574 2.939954 4.253717 17 C 1.715735 6.330055 9.535971 4.994582 5.905698 18 C 2.544208 6.351225 8.793631 4.094434 5.323414 19 C 8.192198 11.590949 12.288607 8.010117 9.161425 20 C 3.984200 7.639255 9.498604 4.775619 6.034153 21 C 4.702320 8.726742 10.852337 6.096156 7.023267 22 C 6.076496 9.955766 11.653974 6.985386 7.936002 23 C 6.767347 10.230077 11.244399 6.794671 7.990454 24 C 6.296803 9.323630 9.942862 5.638586 7.133614 25 C 4.981335 8.001720 9.000082 4.499729 6.108570 26 C 5.261459 2.376907 3.625450 2.355150 3.032578 27 C 6.423562 3.626473 2.347800 2.643858 3.670736 28 C 7.592377 4.081050 1.341955 4.029755 4.695452 29 C 7.833948 3.618052 2.350530 4.942726 5.176550 30 C 6.917094 2.344368 3.608288 4.794485 4.743190 31 C 5.596695 1.356071 4.067210 3.683607 3.709832 32 H 7.954244 6.967481 6.899112 4.785025 3.122804 33 H 6.805586 3.486280 4.993060 4.257178 2.137746 34 H 4.132653 4.786502 5.737791 0.975652 3.188607 35 H 2.838792 2.285958 6.226516 3.355553 4.123820 36 H 2.450926 7.239293 10.615438 6.058722 6.829358 37 H 4.426881 8.731027 11.375548 6.594087 7.267439 38 H 6.775037 10.816687 12.700898 8.005869 8.782135 39 H 7.122246 9.768152 9.788129 5.827926 7.466708 40 H 4.922780 7.383833 7.992982 3.651913 5.615145 41 H 6.564184 4.514709 2.591990 2.242775 3.770300 42 H 8.867641 4.506202 2.593014 5.986459 6.146335 43 H 7.354618 2.554323 4.508660 5.764023 5.476176 44 H 4.164280 2.314246 6.132164 3.359783 2.074628 45 H 3.481076 3.835659 6.773972 2.735914 2.038921 46 H 4.215628 4.653042 5.478081 2.613222 5.170095 47 H 3.470099 4.394507 6.577951 3.936960 5.960058 48 H 4.611233 3.475405 4.884444 3.350818 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406665 0.000000 9 N 9.158955 11.224341 7.634765 0.000000 10 C 1.321493 1.358091 5.699100 9.908431 0.000000 11 C 2.204736 1.319930 5.655035 11.321324 2.084722 12 C 2.427756 3.601762 3.378375 10.062878 3.467303 13 C 3.305714 4.411512 2.978563 10.030043 4.294137 14 C 4.601689 5.898795 2.479989 10.056640 5.722393 15 C 5.736606 6.932295 3.173265 10.363434 6.779837 16 C 4.681170 6.415648 1.303872 8.895480 5.954637 17 C 5.979681 8.013021 2.306443 7.761694 7.296485 18 C 5.196114 7.335215 1.378391 6.864398 6.497894 19 C 8.220304 10.347250 6.488971 1.162684 9.055925 20 C 5.585041 7.826861 2.462587 5.394847 6.797291 21 C 6.485787 8.745904 3.731872 4.832666 7.653197 22 C 7.216242 9.466046 4.877215 3.510044 8.270789 23 C 7.159030 9.356842 5.091051 2.592507 8.116399 24 C 6.348257 8.498273 4.251784 3.513082 7.307324 25 C 5.511363 7.695772 2.870744 4.835946 6.608311 26 C 4.061648 4.396078 4.436533 11.371212 4.692280 27 C 4.445015 4.492915 5.196915 11.546151 4.820970 28 C 5.540778 5.088473 6.546516 12.862531 5.686719 29 C 6.233806 5.569528 7.218165 13.948932 6.370609 30 C 5.967487 5.487231 6.696535 13.814747 6.273247 31 C 4.950147 4.922779 5.370147 12.591627 5.485179 32 H 2.100013 2.149920 6.310258 9.592506 1.081600 33 H 3.233526 2.147043 6.159786 12.272542 3.144870 34 H 3.195941 4.960894 1.948206 8.181639 4.320571 35 H 5.083251 6.149412 3.323127 10.952243 6.148009 36 H 6.845846 8.901765 3.349730 7.715256 8.146534 37 H 6.841674 9.064072 4.071604 5.636332 8.036581 38 H 8.041025 10.273415 5.836187 3.489287 9.063438 39 H 6.622280 8.649530 4.892470 3.495359 7.458225 40 H 5.113752 7.185622 2.522734 5.651199 6.187052 41 H 4.224872 4.530429 4.941352 10.740958 4.604366 42 H 7.184560 6.300262 8.291609 14.951852 7.201584 43 H 6.762880 6.169281 7.455341 14.724579 7.046114 44 H 3.255139 3.966815 4.099980 10.999757 4.117016 45 H 2.502609 4.183026 2.764909 9.243822 3.735766 46 H 5.630406 6.945447 2.992423 9.638422 6.652173 47 H 6.629850 7.923923 3.467619 10.533760 7.737184 48 H 6.094501 6.953717 4.181364 11.328555 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379261 1.554478 0.000000 14 C 4.800546 2.546667 1.566628 0.000000 15 C 5.892319 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969354 2.523793 1.504031 2.481515 17 C 7.206075 4.787692 4.820751 3.915364 4.675148 18 C 6.660396 4.388099 4.276858 3.672041 4.348345 19 C 10.358190 8.983882 8.944996 8.925041 9.262448 20 C 7.370169 5.371399 5.292237 4.935458 5.478748 21 C 8.355583 6.411041 6.535315 6.147791 6.770607 22 C 9.234016 7.494110 7.604128 7.346401 7.885146 23 C 9.239065 7.691982 7.643404 7.547167 7.933263 24 C 8.355097 6.849544 6.613106 6.601602 6.869268 25 C 7.379569 5.649120 5.356458 5.239250 5.559524 26 C 3.316248 2.517184 1.524913 2.537656 2.999822 27 C 3.716683 3.582795 2.533334 3.623906 3.667925 28 C 4.391817 4.724889 3.809145 4.772099 4.662099 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405557 4.397897 3.851229 4.424036 4.641587 31 C 3.710747 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221418 6.623567 7.629430 33 H 1.081168 2.865434 3.577856 4.880651 5.914850 34 H 4.332831 2.645475 1.924004 2.496189 3.096272 35 H 4.931219 2.743123 2.169647 1.093842 2.155545 36 H 8.126052 5.746085 5.880042 4.951644 5.674300 37 H 8.595633 6.557732 6.822872 6.312833 7.049858 38 H 10.069698 8.353892 8.565203 8.278064 8.865381 39 H 8.606290 7.310192 6.957033 7.078430 7.210505 40 H 6.832194 5.163107 4.640636 4.613834 4.784994 41 H 3.981549 3.819017 2.722644 3.864015 3.820951 42 H 5.553791 6.132876 5.436723 6.177139 6.065357 43 H 5.064022 5.079077 4.700319 5.098261 5.354078 44 H 2.736727 1.091636 2.188440 2.824580 4.233869 45 H 3.304697 1.091569 2.178221 2.725673 4.171980 46 H 6.057198 4.220068 2.781306 2.168085 1.092230 47 H 6.849723 4.714995 3.515427 2.173403 1.093227 48 H 5.880570 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722966 3.030875 2.503318 3.718858 1.402549 22 C 5.979242 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159899 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763373 10.314060 6.775111 27 C 4.875676 7.243431 6.564562 10.553812 7.385978 28 C 6.130566 8.535669 7.917331 11.890659 8.766154 29 C 6.579041 8.991057 8.560669 12.937364 9.560425 30 C 5.872798 8.217200 7.969606 12.752486 9.104712 31 C 4.530559 6.854910 6.616139 11.508987 7.774888 32 H 6.732511 7.881469 6.995801 8.833162 7.081976 33 H 5.738240 7.638307 7.222409 11.280762 8.078416 34 H 2.456342 4.208233 3.193651 7.119457 3.801506 35 H 2.118839 4.260536 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829083 2.744606 2.729522 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672766 3.408477 39 H 6.186013 5.882179 4.633841 2.675365 3.408082 40 H 3.779266 4.031205 2.684854 4.595676 2.150788 41 H 4.893434 7.143097 6.287791 9.791645 6.922745 42 H 7.643646 10.057946 9.637376 13.955938 10.631109 43 H 6.516695 8.774821 8.669028 13.644163 9.878810 44 H 3.395147 5.153360 5.022546 9.905039 6.144480 45 H 2.546479 3.916772 3.536380 8.150705 4.488630 46 H 2.767613 4.804083 4.193185 8.574671 5.087834 47 H 2.691684 4.484092 4.393338 9.424738 5.576526 48 H 3.436137 5.708154 5.405109 10.243396 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045114 9.089722 9.051080 7.944783 6.731787 27 C 8.715126 9.626720 9.389012 8.169874 7.082039 28 C 10.098533 11.010784 10.749380 9.508558 8.444395 29 C 10.856255 11.868238 11.733485 10.547296 9.401782 30 C 10.335012 11.446570 11.474316 10.382480 9.148622 31 C 8.979811 10.114768 10.203111 9.163163 7.898203 32 H 7.841731 8.290606 8.035533 7.286115 6.779545 33 H 9.094800 10.055916 10.113126 9.207980 8.153790 34 H 5.126613 6.019088 5.867299 4.751588 3.563657 35 H 6.803728 8.074421 8.405834 7.547957 6.172329 36 H 2.933485 4.253050 5.274651 5.284433 4.287794 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407482 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269417 9.066389 8.697492 7.426881 6.440318 42 H 11.933849 12.934972 12.771600 11.564916 10.440994 43 H 11.062531 12.226329 12.337345 11.291466 10.024940 44 H 7.106625 8.266938 8.584631 7.808213 6.570912 45 H 5.425547 6.531663 6.839302 6.122519 4.929100 46 H 6.445983 7.431452 7.308695 6.148412 4.918919 47 H 6.776871 7.930194 8.081768 7.112746 5.802160 48 H 7.834090 8.936220 8.936430 7.821875 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668397 5.665733 6.508024 7.280146 7.282982 33 H 3.139209 3.621645 4.036789 4.063070 3.627598 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053843 4.100498 36 H 7.302252 8.319306 9.606205 10.030535 9.211747 37 H 8.342856 9.153806 10.523847 11.167535 10.521938 38 H 10.066847 10.649170 12.035348 12.863315 12.395612 39 H 8.171940 8.212983 9.498146 10.629545 10.606142 40 H 5.914454 6.148828 7.488511 8.494853 8.333494 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970035 4.038899 45 H 3.461930 4.492440 5.717572 6.137522 5.430520 46 H 3.323270 3.655698 4.738554 5.443711 5.226125 47 H 4.009956 4.730028 5.643919 5.965031 5.411111 48 H 2.667389 3.193269 3.931820 4.240539 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528044 0.000000 33 H 3.133150 4.160086 0.000000 34 H 4.437307 4.951180 4.913297 0.000000 35 H 2.828817 7.122950 4.811890 3.496324 0.000000 36 H 7.851830 8.679512 8.565706 5.249569 5.203899 37 H 9.143878 8.289826 9.273528 5.652604 6.815300 38 H 11.048031 9.038241 10.897379 7.041279 8.943652 39 H 9.463354 7.351767 9.479905 5.038555 8.087419 40 H 7.142121 6.430591 7.563400 2.781934 5.629962 41 H 3.369128 5.308156 4.159699 3.167092 4.521330 42 H 3.390762 8.069736 4.830275 6.932728 6.061382 43 H 2.135737 8.075747 4.155200 6.558952 4.571773 44 H 2.797204 5.152398 2.705778 3.635797 2.575769 45 H 4.102272 4.582241 3.800280 2.549825 3.015032 46 H 4.249166 7.395448 6.230505 2.672552 3.062344 47 H 4.431903 8.581355 6.845219 3.908532 2.517634 48 H 3.069276 7.893232 5.738724 3.764918 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.715543 2.459457 0.000000 39 H 6.298269 4.957898 4.302202 0.000000 40 H 4.757932 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819050 10.110458 7.368341 5.462805 42 H 11.093417 12.250833 13.935289 11.606035 9.513842 43 H 9.719744 11.165983 13.144020 11.567579 9.251579 44 H 6.045247 7.113524 9.073829 8.325100 6.128006 45 H 4.822885 5.519133 7.348661 6.698210 4.618243 46 H 5.815415 6.883760 8.458293 6.373321 4.036053 47 H 5.374416 6.967101 8.861976 7.529181 5.141319 48 H 6.704216 8.114518 9.926687 8.087041 5.700436 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518984 0.000000 45 H 4.568349 7.196538 6.079197 1.773519 0.000000 46 H 3.496667 6.399379 6.061012 4.768277 4.400704 47 H 4.899458 6.879768 5.990692 4.923656 4.818291 48 H 3.557222 5.138037 4.550293 4.421020 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820633720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000013 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000036 0.000014 -0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 3298 3015. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001012 -0.000000770 2 9 0.000000032 -0.000000199 -0.000000160 3 9 0.000000955 0.000001270 0.000000549 4 8 0.000000248 0.000000278 0.000000140 5 7 -0.000000616 0.000000061 0.000000258 6 7 -0.000000730 0.000000544 0.000001018 7 7 -0.000000778 0.000000487 0.000001042 8 7 0.000000053 -0.000000361 -0.000000493 9 7 -0.000000340 -0.000000070 0.000000093 10 6 -0.000000706 0.000000676 0.000000830 11 6 -0.000000660 0.000000791 0.000001017 12 6 -0.000000388 -0.000000196 0.000000058 13 6 0.000000007 0.000000075 0.000000014 14 6 0.000000267 -0.000000232 -0.000000383 15 6 0.000000741 -0.000000138 -0.000000537 16 6 0.000000063 -0.000000484 -0.000000519 17 6 -0.000000285 -0.000000887 -0.000000732 18 6 -0.000000169 -0.000000662 -0.000000317 19 6 -0.000000300 -0.000000161 -0.000000009 20 6 -0.000000144 -0.000000484 -0.000000348 21 6 -0.000000473 -0.000000855 -0.000000344 22 6 -0.000000400 -0.000000673 -0.000000299 23 6 -0.000000251 -0.000000284 -0.000000113 24 6 0.000000026 -0.000000056 0.000000057 25 6 0.000000156 -0.000000076 -0.000000136 26 6 0.000000301 0.000000325 0.000000117 27 6 0.000000570 0.000000698 0.000000267 28 6 0.000000690 0.000000920 0.000000364 29 6 0.000000658 0.000000755 0.000000283 30 6 0.000000429 0.000000368 0.000000082 31 6 0.000000194 0.000000168 0.000000003 32 1 -0.000000978 0.000000761 0.000001225 33 1 -0.000000601 0.000000417 0.000000705 34 1 0.000000160 0.000000171 0.000000089 35 1 0.000000196 -0.000000416 -0.000000470 36 1 -0.000000370 -0.000001214 -0.000000831 37 1 -0.000000661 -0.000001041 -0.000000524 38 1 -0.000000703 -0.000000850 -0.000000340 39 1 0.000000193 0.000000273 0.000000095 40 1 0.000000273 0.000000063 -0.000000145 41 1 0.000000605 0.000000819 0.000000369 42 1 0.000000789 0.000000927 0.000000350 43 1 0.000000356 0.000000240 0.000000012 44 1 -0.000000504 -0.000000220 0.000000092 45 1 -0.000000492 -0.000000223 0.000000128 46 1 0.000000877 0.000000060 -0.000000458 47 1 0.000000875 -0.000000377 -0.000000825 48 1 0.000000909 0.000000024 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000040 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 99 DE= -4.00D-11 DEPred=-4.31D-11 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00221 0.00253 0.00311 0.00334 0.00772 Eigenvalues --- 0.00962 0.01118 0.01334 0.01465 0.01624 Eigenvalues --- 0.01797 0.01879 0.02007 0.02053 0.02069 Eigenvalues --- 0.02129 0.02140 0.02170 0.02176 0.02182 Eigenvalues --- 0.02192 0.02203 0.02205 0.02228 0.02232 Eigenvalues --- 0.02241 0.02255 0.02263 0.02293 0.02351 Eigenvalues --- 0.02444 0.02485 0.02599 0.03129 0.04154 Eigenvalues --- 0.04364 0.04613 0.04857 0.05107 0.05410 Eigenvalues --- 0.05521 0.05617 0.05986 0.06497 0.06590 Eigenvalues --- 0.07128 0.08256 0.08481 0.09543 0.12734 Eigenvalues --- 0.14890 0.15532 0.15802 0.15929 0.15997 Eigenvalues --- 0.16001 0.16003 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16028 0.16208 0.16857 0.18021 Eigenvalues --- 0.19020 0.19271 0.20726 0.22021 0.22064 Eigenvalues --- 0.22487 0.22979 0.23252 0.23504 0.23719 Eigenvalues --- 0.24080 0.24590 0.24832 0.24995 0.24998 Eigenvalues --- 0.25019 0.25249 0.25800 0.25877 0.26653 Eigenvalues --- 0.27240 0.28954 0.29354 0.29902 0.30189 Eigenvalues --- 0.32229 0.33478 0.34128 0.34445 0.34494 Eigenvalues --- 0.34581 0.34706 0.34781 0.34830 0.35363 Eigenvalues --- 0.35418 0.35442 0.35468 0.35481 0.35599 Eigenvalues --- 0.35672 0.35945 0.35967 0.36217 0.36580 Eigenvalues --- 0.38206 0.39847 0.41239 0.42260 0.42380 Eigenvalues --- 0.42990 0.43340 0.45407 0.45787 0.46199 Eigenvalues --- 0.46629 0.46805 0.46852 0.47264 0.47685 Eigenvalues --- 0.47864 0.48116 0.49359 0.51318 0.52271 Eigenvalues --- 0.52848 0.53431 0.54108 0.56115 0.59126 Eigenvalues --- 0.63707 0.66266 1.26958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.34420049D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58907 0.41093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001806 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 -0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 -0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 -0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 -0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 -0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05092 0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 0.00000 2.64997 R38 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 -0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61816 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.742885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961555 7.975969 6.687834 2 9 0 -2.023075 10.801308 2.789511 3 9 0 2.366682 9.389054 -0.064355 4 8 0 1.086729 8.436995 4.451645 5 7 0 1.114467 11.198080 5.101790 6 7 0 2.091487 10.926241 5.993005 7 7 0 2.730202 12.591044 4.598076 8 7 0 -0.482871 7.381289 6.490171 9 7 0 3.758076 4.204110 11.986491 10 6 0 3.034034 11.786236 5.648971 11 6 0 1.514393 12.187885 4.279506 12 6 0 -0.113718 10.439113 5.102063 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347732 8.334936 4.370520 15 6 0 -1.352033 7.106937 3.450613 16 6 0 -1.466691 7.890382 5.802418 17 6 0 -2.180344 7.281636 8.048481 18 6 0 -0.859627 7.036330 7.770413 19 6 0 2.978130 4.688856 11.273373 20 6 0 0.127340 6.443666 8.683989 21 6 0 -0.105074 6.381609 10.065755 22 6 0 0.823508 5.805755 10.917169 23 6 0 2.016630 5.283158 10.397746 24 6 0 2.264226 5.348866 9.020064 25 6 0 1.326464 5.924093 8.176597 26 6 0 0.056269 9.652057 2.717139 27 6 0 1.174314 9.306646 1.956445 28 6 0 1.280408 9.737408 0.642400 29 6 0 0.304996 10.513589 0.034950 30 6 0 -0.814914 10.866132 0.781476 31 6 0 -0.918333 10.434428 2.093901 32 1 0 3.973735 11.838094 6.182011 33 1 0 0.894721 12.578364 3.484236 34 1 0 0.938637 8.021953 5.322107 35 1 0 -2.212217 8.961754 4.133337 36 1 0 -2.730395 7.073634 8.954857 37 1 0 -1.012216 6.804178 10.485762 38 1 0 0.637315 5.764869 11.985031 39 1 0 3.188302 4.946576 8.618757 40 1 0 1.513923 5.969494 7.109684 41 1 0 1.956508 8.704832 2.401818 42 1 0 0.423444 10.832038 -0.994594 43 1 0 -1.610089 11.470831 0.359337 44 1 0 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6.330054 9.535972 4.994582 5.905700 18 C 2.544208 6.351225 8.793632 4.094434 5.323416 19 C 8.192199 11.590946 12.288605 8.010114 9.161423 20 C 3.984201 7.639254 9.498605 4.775618 6.034154 21 C 4.702320 8.726751 10.852347 6.096166 7.023291 22 C 6.076496 9.955773 11.653981 6.985393 7.936022 23 C 6.767348 10.230075 11.244397 6.794669 7.990453 24 C 6.296805 9.323619 9.942851 5.638572 7.133591 25 C 4.981337 8.001708 9.000072 4.499713 6.108545 26 C 5.261459 2.376907 3.625450 2.355150 3.032578 27 C 6.423563 3.626473 2.347800 2.643858 3.670735 28 C 7.592377 4.081050 1.341955 4.029756 4.695451 29 C 7.833948 3.618052 2.350530 4.942726 5.176547 30 C 6.917094 2.344368 3.608288 4.794486 4.743187 31 C 5.596695 1.356071 4.067210 3.683607 3.709830 32 H 7.954251 6.967475 6.899094 4.785023 3.122805 33 H 6.805583 3.486274 4.993082 4.257192 2.137746 34 H 4.132653 4.786502 5.737792 0.975652 3.188611 35 H 2.838792 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239291 10.615438 6.058721 6.829359 37 H 4.426880 8.731046 11.375566 6.594106 7.267483 38 H 6.775036 10.816699 12.700911 8.005882 8.782167 39 H 7.122248 9.768134 9.788110 5.827903 7.466669 40 H 4.922784 7.383812 7.992961 3.651881 5.615097 41 H 6.564185 4.514709 2.591990 2.242776 3.770301 42 H 8.867642 4.506202 2.593014 5.986459 6.146332 43 H 7.354618 2.554323 4.508660 5.764024 5.476172 44 H 4.164277 2.314246 6.132166 3.359784 2.074628 45 H 3.481079 3.835660 6.773970 2.735912 2.038921 46 H 4.215627 4.653041 5.478082 2.613222 5.170097 47 H 3.470096 4.394507 6.577953 3.936961 5.960059 48 H 4.611231 3.475404 4.884448 3.350820 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406670 0.000000 9 N 9.158954 11.224343 7.634765 0.000000 10 C 1.321493 1.358091 5.699105 9.908432 0.000000 11 C 2.204736 1.319930 5.655039 11.321324 2.084722 12 C 2.427757 3.601762 3.378374 10.062873 3.467303 13 C 3.305714 4.411514 2.978562 10.030040 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722394 15 C 5.736608 6.932297 3.173266 10.363437 6.779837 16 C 4.681175 6.415651 1.303872 8.895480 5.954641 17 C 5.979688 8.013025 2.306442 7.761697 7.296493 18 C 5.196121 7.335220 1.378391 6.864399 6.497902 19 C 8.220304 10.347253 6.488971 1.162684 9.055927 20 C 5.585047 7.826866 2.462587 5.394847 6.797298 21 C 6.485819 8.745936 3.731875 4.832666 7.653233 22 C 7.216269 9.466074 4.877217 3.510044 8.270821 23 C 7.159031 9.356845 5.091051 2.592507 8.116403 24 C 6.348231 8.498250 4.251781 3.513082 7.307298 25 C 5.511336 7.695748 2.870740 4.835946 6.608283 26 C 4.061644 4.396076 4.436533 11.371209 4.692275 27 C 4.445010 4.492914 5.196916 11.546148 4.820962 28 C 5.540772 5.088469 6.546516 12.862528 5.686709 29 C 6.233800 5.569521 7.218165 13.948929 6.370598 30 C 5.967481 5.487223 6.696535 13.814744 6.273238 31 C 4.950143 4.922774 5.370146 12.591624 5.485172 32 H 2.100013 2.149920 6.310263 9.592508 1.081600 33 H 3.233526 2.147043 6.159789 12.272542 3.144870 34 H 3.195944 4.960900 1.948206 8.181636 4.320574 35 H 5.083252 6.149410 3.323127 10.952242 6.148007 36 H 6.845852 8.901768 3.349730 7.715260 8.146541 37 H 6.841728 9.064125 4.071611 5.636332 8.036640 38 H 8.041067 10.273459 5.836191 3.489287 9.063486 39 H 6.622233 8.649487 4.892465 3.495359 7.458175 40 H 5.113697 7.185572 2.522726 5.651199 6.186995 41 H 4.224868 4.530431 4.941353 10.740955 4.604359 42 H 7.184552 6.300254 8.291609 14.951849 7.201572 43 H 6.762874 6.169272 7.455340 14.724576 7.046105 44 H 3.255140 3.966814 4.099976 10.999750 4.117017 45 H 2.502610 4.183026 2.764906 9.243814 3.735768 46 H 5.630408 6.945451 2.992425 9.638426 6.652174 47 H 6.629852 7.923925 3.467620 10.533763 7.737185 48 H 6.094503 6.953718 4.181366 11.328558 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379267 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892325 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969354 2.523793 1.504031 2.481515 17 C 7.206076 4.787691 4.820751 3.915364 4.675147 18 C 6.660400 4.388099 4.276858 3.672042 4.348346 19 C 10.358191 8.983877 8.944993 8.925041 9.262451 20 C 7.370172 5.371397 5.292236 4.935459 5.478750 21 C 8.355608 6.411057 6.535326 6.147795 6.770606 22 C 9.234038 7.494122 7.604136 7.346404 7.885145 23 C 9.239066 7.691977 7.643402 7.547167 7.933266 24 C 8.355077 6.849523 6.613094 6.601599 6.869274 25 C 7.379548 5.649097 5.356444 5.239247 5.559531 26 C 3.316254 2.517184 1.524913 2.537656 2.999822 27 C 3.716692 3.582795 2.533334 3.623907 3.667927 28 C 4.391825 4.724888 3.809145 4.772099 4.662101 29 C 4.720399 5.084929 4.352898 5.125935 5.100762 30 C 4.405556 4.397897 3.851229 4.424036 4.641587 31 C 3.710747 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865434 3.577865 4.880654 5.914858 34 H 4.332840 2.645474 1.924004 2.496189 3.096273 35 H 4.931218 2.743122 2.169646 1.093842 2.155545 36 H 8.126050 5.746083 5.880041 4.951644 5.674300 37 H 8.595677 6.557764 6.822892 6.312842 7.049855 38 H 10.069732 8.353913 8.565216 8.278069 8.865378 39 H 8.606254 7.310160 6.957013 7.078425 7.210513 40 H 6.832151 5.163066 4.640609 4.613828 4.785006 41 H 3.981562 3.819017 2.722644 3.864016 3.820953 42 H 5.553794 6.132876 5.436723 6.177139 6.065358 43 H 5.064018 5.079076 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304695 1.091569 2.178220 2.725674 4.171981 46 H 6.057206 4.220068 2.781306 2.168085 1.092230 47 H 6.849728 4.714994 3.515428 2.173403 1.093227 48 H 5.880577 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596857 2.536034 1.469686 4.232171 0.000000 21 C 4.722969 3.030873 2.503319 3.718858 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543672 4.943054 3.763990 2.454113 2.424421 25 C 4.159897 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763373 10.314057 6.775111 27 C 4.875676 7.243431 6.564562 10.553809 7.385977 28 C 6.130566 8.535669 7.917332 11.890657 8.766154 29 C 6.579041 8.991057 8.560670 12.937361 9.560424 30 C 5.872798 8.217200 7.969606 12.752483 9.104711 31 C 4.530558 6.854909 6.616139 11.508984 7.774887 32 H 6.732515 7.881479 6.995810 8.833165 7.081985 33 H 5.738241 7.638304 7.222410 11.280762 8.078418 34 H 2.456341 4.208233 3.193651 7.119454 3.801505 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672765 3.408477 39 H 6.186010 5.882183 4.633842 2.675366 3.408082 40 H 3.779262 4.031211 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791643 6.922746 42 H 7.643646 10.057946 9.637377 13.955935 10.631109 43 H 6.516694 8.774821 8.669028 13.644161 9.878810 44 H 3.395143 5.153356 5.022543 9.905032 6.144475 45 H 2.546479 3.916772 3.536379 8.150698 4.488627 46 H 2.767613 4.804084 4.193187 8.574675 5.087837 47 H 2.691684 4.484090 4.393338 9.424742 5.576527 48 H 3.436137 5.708153 5.405110 10.243399 6.527926 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045124 9.089730 9.051078 7.944771 6.731775 27 C 8.715135 9.626727 9.389010 8.169862 7.082027 28 C 10.098543 11.010792 10.749379 9.508546 8.444384 29 C 10.856264 11.868245 11.733484 10.547285 9.401770 30 C 10.335021 11.446577 11.474315 10.382469 9.148610 31 C 8.979821 10.114775 10.203109 9.163152 7.898191 32 H 7.841772 8.290643 8.035538 7.286086 6.779516 33 H 9.094821 10.055934 10.113127 9.207963 8.153772 34 H 5.126622 6.019095 5.867297 4.751575 3.563641 35 H 6.803733 8.074425 8.405833 7.547954 6.172325 36 H 2.933479 4.253048 5.274655 5.284441 4.287801 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269427 9.066396 8.697490 7.426869 6.440306 42 H 11.933859 12.934979 12.771599 11.564905 10.440983 43 H 11.062540 12.226336 12.337343 11.291455 10.024929 44 H 7.106637 8.266947 8.584625 7.808191 6.570889 45 H 5.425564 6.531674 6.839296 6.122495 4.929074 46 H 6.445981 7.431451 7.308699 6.148420 4.918928 47 H 6.776864 7.930189 8.081771 7.112757 5.802173 48 H 7.834089 8.936220 8.936432 7.821881 6.539998 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282970 33 H 3.139221 3.621665 4.036808 4.063083 3.627603 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302252 8.319306 9.606205 10.030534 9.211746 37 H 8.342876 9.153825 10.523865 11.167553 10.521957 38 H 10.066860 10.649183 12.035361 12.863328 12.395625 39 H 8.171919 8.212963 9.498126 10.629526 10.606123 40 H 5.914430 6.148804 7.488489 8.494832 8.333473 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323269 3.655699 4.738554 5.443711 5.226124 47 H 4.009957 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193272 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133155 4.160086 0.000000 34 H 4.437306 4.951181 4.913307 0.000000 35 H 2.828816 7.122949 4.811888 3.496324 0.000000 36 H 7.851828 8.679523 8.565700 5.249568 5.203898 37 H 9.143897 8.289891 9.273565 5.652622 6.815309 38 H 11.048044 9.038297 10.897408 7.041291 8.943657 39 H 9.463335 7.351711 9.479874 5.038535 8.087413 40 H 7.142099 6.430531 7.563363 2.781901 5.629954 41 H 3.369128 5.308144 4.159720 3.167093 4.521331 42 H 3.390762 8.069720 4.830287 6.932729 6.061382 43 H 2.135737 8.075735 4.155201 6.558952 4.571772 44 H 2.797205 5.152399 2.705773 3.635795 2.575765 45 H 4.102273 4.582244 3.800278 2.549822 3.015033 46 H 4.249165 7.395447 6.230517 2.672554 3.062344 47 H 4.431904 8.581355 6.845225 3.908533 2.517635 48 H 3.069276 7.893229 5.738733 3.764920 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.715537 2.459456 0.000000 39 H 6.298278 4.957898 4.302202 0.000000 40 H 4.757943 4.298369 4.957753 2.475319 0.000000 41 H 8.220108 8.819068 10.110471 7.368319 5.462780 42 H 11.093416 12.250852 13.935301 11.606016 9.513822 43 H 9.719742 11.166001 13.144032 11.567561 9.251559 44 H 6.045241 7.113553 9.073847 8.325068 6.127967 45 H 4.822885 5.519167 7.348682 6.698175 4.618198 46 H 5.815416 6.883756 8.458290 6.373333 4.036069 47 H 5.374415 6.967088 8.861966 7.529197 5.141342 48 H 6.704215 8.114517 9.926686 8.087049 5.700445 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496668 6.399379 6.061011 4.768275 4.400704 47 H 4.899461 6.879769 5.990692 4.923653 4.818291 48 H 3.557226 5.138039 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820947859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000016 -0.000005 0.000008 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2930 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2855 1739. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 -0.000000968 -0.000000748 2 9 0.000000007 -0.000000216 -0.000000208 3 9 0.000000984 0.000001262 0.000000519 4 8 0.000000245 0.000000296 0.000000135 5 7 -0.000000766 0.000000939 0.000001041 6 7 -0.000000380 -0.000000267 0.000000093 7 7 -0.000000946 0.000001085 0.000001236 8 7 0.000000005 -0.000000375 -0.000000251 9 7 -0.000000282 -0.000000108 0.000000152 10 6 -0.000001088 0.000000702 0.000001370 11 6 -0.000000427 -0.000000315 0.000000183 12 6 -0.000000454 0.000000047 0.000000376 13 6 0.000000192 0.000000223 -0.000000044 14 6 0.000000214 -0.000000297 -0.000000397 15 6 0.000000819 -0.000000099 -0.000000555 16 6 0.000000243 -0.000000505 -0.000000390 17 6 -0.000000220 -0.000001002 -0.000000672 18 6 -0.000000068 -0.000000569 -0.000000567 19 6 -0.000000411 -0.000000087 -0.000000127 20 6 -0.000000167 -0.000000522 -0.000000310 21 6 -0.000000454 -0.000000728 -0.000000458 22 6 -0.000000400 -0.000000683 -0.000000293 23 6 -0.000000223 -0.000000307 -0.000000052 24 6 0.000000026 -0.000000038 0.000000013 25 6 0.000000007 -0.000000126 -0.000000153 26 6 0.000000339 0.000000313 0.000000134 27 6 0.000000529 0.000000696 0.000000303 28 6 0.000000686 0.000000896 0.000000442 29 6 0.000000654 0.000000765 0.000000251 30 6 0.000000395 0.000000381 0.000000082 31 6 0.000000256 0.000000178 0.000000069 32 1 -0.000000929 0.000000820 0.000001253 33 1 -0.000000566 0.000000408 0.000000661 34 1 0.000000152 0.000000174 0.000000040 35 1 0.000000152 -0.000000439 -0.000000473 36 1 -0.000000381 -0.000001241 -0.000000855 37 1 -0.000000608 -0.000001026 -0.000000525 38 1 -0.000000694 -0.000000816 -0.000000339 39 1 0.000000178 0.000000238 0.000000091 40 1 0.000000260 0.000000037 -0.000000084 41 1 0.000000590 0.000000829 0.000000349 42 1 0.000000785 0.000000931 0.000000334 43 1 0.000000349 0.000000245 -0.000000003 44 1 -0.000000502 -0.000000224 0.000000084 45 1 -0.000000535 -0.000000234 0.000000075 46 1 0.000000858 0.000000070 -0.000000454 47 1 0.000000865 -0.000000365 -0.000000818 48 1 0.000000908 0.000000022 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001370 RMS 0.000000548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000069 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 100 DE= -9.09D-13 DEPred=-1.74D-11 R= 5.22D-02 Trust test= 5.22D-02 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00247 0.00287 0.00308 0.00345 0.00768 Eigenvalues --- 0.00963 0.01114 0.01320 0.01459 0.01622 Eigenvalues --- 0.01797 0.01878 0.02002 0.02053 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02191 0.02203 0.02205 0.02228 0.02232 Eigenvalues --- 0.02240 0.02255 0.02264 0.02294 0.02362 Eigenvalues --- 0.02438 0.02485 0.02723 0.03128 0.04154 Eigenvalues --- 0.04344 0.04613 0.04863 0.05106 0.05404 Eigenvalues --- 0.05519 0.05617 0.05986 0.06494 0.06594 Eigenvalues --- 0.07132 0.08242 0.08451 0.09510 0.12724 Eigenvalues --- 0.14904 0.15422 0.15787 0.15917 0.15995 Eigenvalues --- 0.16001 0.16003 0.16003 0.16007 0.16011 Eigenvalues --- 0.16014 0.16024 0.16204 0.16891 0.18011 Eigenvalues --- 0.19023 0.19197 0.20727 0.21880 0.22047 Eigenvalues --- 0.22490 0.22974 0.23227 0.23485 0.23667 Eigenvalues --- 0.24062 0.24573 0.24804 0.24981 0.24997 Eigenvalues --- 0.25019 0.25191 0.25778 0.25871 0.26510 Eigenvalues --- 0.27230 0.28963 0.29356 0.29876 0.30179 Eigenvalues --- 0.32183 0.33472 0.34122 0.34437 0.34494 Eigenvalues --- 0.34576 0.34708 0.34776 0.34820 0.35363 Eigenvalues --- 0.35417 0.35440 0.35468 0.35478 0.35593 Eigenvalues --- 0.35671 0.35943 0.35964 0.36215 0.36547 Eigenvalues --- 0.38099 0.39727 0.41193 0.42203 0.42379 Eigenvalues --- 0.42980 0.43260 0.45405 0.45650 0.46196 Eigenvalues --- 0.46636 0.46804 0.46886 0.47214 0.47675 Eigenvalues --- 0.47858 0.48104 0.49321 0.51290 0.52297 Eigenvalues --- 0.52722 0.53434 0.54105 0.56047 0.59059 Eigenvalues --- 0.63594 0.66153 1.26961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.34513923D-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= 2.46692544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 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D29 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D30 0.89589 0.00000 0.00000 0.00000 0.00000 0.89589 D31 3.01360 0.00000 0.00000 0.00000 0.00000 3.01360 D32 -1.15598 0.00000 0.00000 0.00000 0.00000 -1.15598 D33 3.02967 -0.00000 0.00000 0.00000 0.00000 3.02967 D34 -1.13581 -0.00000 0.00000 0.00000 0.00000 -1.13581 D35 0.97779 0.00000 0.00000 0.00000 0.00000 0.97780 D36 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D37 0.95171 -0.00000 0.00000 0.00000 0.00000 0.95171 D38 3.06531 0.00000 0.00000 0.00000 0.00000 3.06532 D39 -1.04510 -0.00000 0.00000 0.00000 0.00000 -1.04510 D40 1.08475 0.00000 0.00000 0.00000 0.00000 1.08475 D41 -3.13485 -0.00000 0.00000 0.00000 0.00000 -3.13485 D42 3.12352 -0.00000 0.00000 0.00000 0.00000 3.12352 D43 -1.02981 -0.00000 0.00000 0.00000 0.00000 -1.02981 D44 1.03377 -0.00000 0.00000 0.00000 0.00000 1.03377 D45 1.01711 -0.00000 0.00000 0.00000 0.00000 1.01711 D46 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D47 -1.07264 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.172593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975974 6.687836 2 9 0 -2.023079 10.801300 2.789508 3 9 0 2.366690 9.389064 -0.064349 4 8 0 1.086731 8.437000 4.451647 5 7 0 1.114459 11.198084 5.101791 6 7 0 2.091480 10.926249 5.993007 7 7 0 2.730187 12.591059 4.598082 8 7 0 -0.482870 7.381284 6.490168 9 7 0 3.758072 4.204096 11.986487 10 6 0 3.034020 11.786254 5.648980 11 6 0 1.514386 12.187885 4.279502 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168442 14 6 0 -1.347730 8.334932 4.370519 15 6 0 -1.352024 7.106934 3.450613 16 6 0 -1.466689 7.890380 5.802417 17 6 0 -2.180340 7.281642 8.048483 18 6 0 -0.859625 7.036330 7.770412 19 6 0 2.978126 4.688844 11.273369 20 6 0 0.127341 6.443664 8.683988 21 6 0 -0.105057 6.381638 10.065757 22 6 0 0.823524 5.805782 10.917171 23 6 0 2.016628 5.283149 10.397743 24 6 0 2.264209 5.348826 9.020057 25 6 0 1.326449 5.924056 8.176590 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306652 1.956448 28 6 0 1.280413 9.737414 0.642404 29 6 0 0.304999 10.513591 0.034952 30 6 0 -0.814914 10.866129 0.781475 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973717 11.838121 6.182025 33 1 0 0.894715 12.578358 3.484227 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212216 8.961748 4.133334 36 1 0 -2.730389 7.073642 8.954860 37 1 0 -1.012185 6.804236 10.485767 38 1 0 0.637343 5.764920 11.985036 39 1 0 3.188271 4.946509 8.618746 40 1 0 1.513895 5.969434 7.109675 41 1 0 1.956514 8.704840 2.401823 42 1 0 0.423449 10.832041 -0.994593 43 1 0 -1.610090 11.470826 0.359335 44 1 0 -0.937221 11.094417 4.812064 45 1 0 -0.271825 10.114800 6.132280 46 1 0 -0.462519 6.499240 3.630769 47 1 0 -2.238519 6.494176 3.634455 48 1 0 -1.357598 7.412353 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432439 3.917682 5.615125 2.836731 0.000000 6 N 5.892370 5.216091 6.255416 3.095427 1.350085 7 N 7.619840 5.391448 5.667730 4.469742 2.191957 8 N 2.556675 5.269122 7.423804 2.780963 4.364289 9 N 9.351796 12.709416 13.192517 9.045847 10.163838 10 C 7.179437 5.892449 6.231692 4.055002 2.080882 11 C 6.601081 4.081220 5.237257 3.779109 1.347518 12 C 4.085567 3.020717 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498484 14 C 2.846617 3.006437 5.880150 2.437950 3.846397 15 C 3.718255 3.812574 5.602848 2.952740 5.054447 16 C 1.739513 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330051 9.535971 4.994580 5.905694 18 C 2.544208 6.351223 8.793631 4.094433 5.323415 19 C 8.192198 11.590948 12.288604 8.010115 9.161432 20 C 3.984200 7.639254 9.498603 4.775618 6.034157 21 C 4.702320 8.726742 10.852336 6.096155 7.023271 22 C 6.076496 9.955766 11.653972 6.985384 7.936008 23 C 6.767347 10.230077 11.244396 6.794670 7.990461 24 C 6.296803 9.323629 9.942860 5.638585 7.133621 25 C 4.981335 8.001719 9.000081 4.499728 6.108576 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670732 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942726 5.176544 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954241 6.967477 6.899102 4.785031 3.122804 33 H 6.805574 3.486272 4.993065 4.257185 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285956 6.226517 3.355553 4.123818 36 H 2.450926 7.239288 10.615438 6.058719 6.829350 37 H 4.426881 8.731027 11.375548 6.594086 7.267442 38 H 6.775037 10.816687 12.700896 8.005867 8.782140 39 H 7.122246 9.768151 9.788127 5.827925 7.466717 40 H 4.922780 7.383831 7.992981 3.651912 5.615151 41 H 6.564184 4.514709 2.591990 2.242775 3.770298 42 H 8.867641 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476171 44 H 4.164267 2.314247 6.132165 3.359784 2.074628 45 H 3.481069 3.835661 6.773970 2.735912 2.038921 46 H 4.215633 4.653041 5.478084 2.613222 5.170096 47 H 3.470106 4.394505 6.577954 3.936961 5.960058 48 H 4.611237 3.475403 4.884448 3.350819 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406675 0.000000 9 N 9.158967 11.224358 7.634764 0.000000 10 C 1.321493 1.358091 5.699111 9.908449 0.000000 11 C 2.204736 1.319930 5.655041 11.321335 2.084722 12 C 2.427756 3.601762 3.378377 10.062879 3.467303 13 C 3.305712 4.411515 2.978564 10.030042 4.294138 14 C 4.601690 5.898797 2.479988 10.056639 5.722396 15 C 5.736606 6.932299 3.173263 10.363431 6.779840 16 C 4.681174 6.415651 1.303872 8.895479 5.954642 17 C 5.979681 8.013017 2.306443 7.761695 7.296485 18 C 5.196120 7.335219 1.378391 6.864398 6.497901 19 C 8.220316 10.347267 6.488970 1.162684 9.055943 20 C 5.585050 7.826870 2.462587 5.394847 6.797302 21 C 6.485797 8.745913 3.731872 4.832666 7.653208 22 C 7.216252 9.466057 4.877215 3.510043 8.270803 23 C 7.159041 9.356857 5.091051 2.592507 8.116416 24 C 6.348268 8.498290 4.251783 3.513082 7.307342 25 C 5.511373 7.695786 2.870742 4.835946 6.608326 26 C 4.061642 4.396077 4.436534 11.371210 4.692277 27 C 4.445006 4.492915 5.196916 11.546148 4.820966 28 C 5.540768 5.088470 6.546516 12.862528 5.686712 29 C 6.233796 5.569522 7.218165 13.948930 6.370600 30 C 5.967479 5.487223 6.696535 13.814745 6.273239 31 C 4.950141 4.922774 5.370147 12.591626 5.485174 32 H 2.100013 2.149920 6.310271 9.592529 1.081600 33 H 3.233526 2.147043 6.159790 12.272551 3.144871 34 H 3.195946 4.960904 1.948207 8.181637 4.320581 35 H 5.083251 6.149410 3.323127 10.952242 6.148008 36 H 6.845843 8.901758 3.349730 7.715257 8.146530 37 H 6.841683 9.064077 4.071605 5.636332 8.036590 38 H 8.041035 10.273425 5.836187 3.489287 9.063450 39 H 6.622291 8.649550 4.892468 3.495359 7.458245 40 H 5.113762 7.185637 2.522732 5.651199 6.187067 41 H 4.224864 4.530433 4.941353 10.740955 4.604363 42 H 7.184549 6.300254 8.291609 14.951849 7.201574 43 H 6.762872 6.169272 7.455341 14.724578 7.046105 44 H 3.255140 3.966813 4.099979 10.999757 4.117016 45 H 2.502610 4.183025 2.764912 9.243822 3.735766 46 H 5.630407 6.945453 2.992420 9.638418 6.652178 47 H 6.629851 7.923926 3.467616 10.533756 7.737187 48 H 6.094500 6.953719 4.181363 11.328551 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379262 1.554478 0.000000 14 C 4.800545 2.546666 1.566628 0.000000 15 C 5.892319 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969353 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820748 3.915364 4.675151 18 C 6.660398 4.388097 4.276857 3.672041 4.348346 19 C 10.358201 8.983883 8.944995 8.925040 9.262445 20 C 7.370174 5.371398 5.292236 4.935458 5.478747 21 C 8.355588 6.411041 6.535315 6.147791 6.770607 22 C 9.234023 7.494110 7.604127 7.346400 7.885144 23 C 9.239074 7.691982 7.643403 7.547166 7.933261 24 C 8.355107 6.849545 6.613106 6.601601 6.869264 25 C 7.379577 5.649120 5.356457 5.239249 5.559521 26 C 3.316246 2.517183 1.524913 2.537656 2.999823 27 C 3.716683 3.582794 2.533334 3.623907 3.667927 28 C 4.391815 4.724888 3.809145 4.772100 4.662102 29 C 4.720390 5.084928 4.352898 5.125936 5.100763 30 C 4.405550 4.397897 3.851229 4.424036 4.641588 31 C 3.710741 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221419 6.623570 7.629434 33 H 1.081168 2.865433 3.577858 4.880649 5.914850 34 H 4.332838 2.645476 1.924004 2.496189 3.096271 35 H 4.931216 2.743122 2.169647 1.093842 2.155545 36 H 8.126042 5.746076 5.880038 4.951644 5.674305 37 H 8.595636 6.557731 6.822872 6.312834 7.049859 38 H 10.069704 8.353892 8.565202 8.278064 8.865380 39 H 8.606303 7.310194 6.957032 7.078428 7.210500 40 H 6.832204 5.163108 4.640635 4.613832 4.784990 41 H 3.981552 3.819016 2.722644 3.864016 3.820954 42 H 5.553785 6.132875 5.436723 6.177139 6.065359 43 H 5.064014 5.079076 4.700319 5.098261 5.354078 44 H 2.736726 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057201 4.220067 2.781306 2.168085 1.092230 47 H 6.849723 4.714994 3.515428 2.173403 1.093227 48 H 5.880570 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718857 1.402549 22 C 5.979242 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314058 6.775110 27 C 4.875677 7.243430 6.564561 10.553809 7.385977 28 C 6.130567 8.535668 7.917331 11.890657 8.766153 29 C 6.579041 8.991056 8.560669 12.937361 9.560424 30 C 5.872798 8.217198 7.969605 12.752484 9.104711 31 C 4.530558 6.854907 6.616138 11.508986 7.774887 32 H 6.732517 7.881471 6.995810 8.833184 7.081990 33 H 5.738238 7.638298 7.222408 11.280770 8.078419 34 H 2.456341 4.208231 3.193650 7.119455 3.801505 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672765 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791642 6.922745 42 H 7.643646 10.057945 9.637376 13.955935 10.631108 43 H 6.516694 8.774819 8.669027 13.644162 9.878809 44 H 3.395142 5.153349 5.022541 9.905038 6.144476 45 H 2.546479 3.916765 3.536377 8.150704 4.488629 46 H 2.767613 4.804087 4.193185 8.574667 5.087833 47 H 2.691684 4.484097 4.393338 9.424734 5.576525 48 H 3.436137 5.708157 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045113 9.089721 9.051079 7.944782 6.731786 27 C 8.715125 9.626718 9.389010 8.169872 7.082038 28 C 10.098532 11.010782 10.749378 9.508556 8.444394 29 C 10.856254 11.868237 11.733484 10.547294 9.401780 30 C 10.335011 11.446569 11.474315 10.382479 9.148620 31 C 8.979811 10.114767 10.203109 9.163162 7.898202 32 H 7.841746 8.290623 8.035554 7.286137 6.779563 33 H 9.094802 10.055920 10.113133 9.207989 8.153797 34 H 5.126611 6.019086 5.867297 4.751586 3.563655 35 H 6.803729 8.074422 8.405833 7.547956 6.172328 36 H 2.933484 4.253050 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269416 9.066387 8.697490 7.426879 6.440317 42 H 11.933849 12.934970 12.771598 11.564914 10.440992 43 H 11.062531 12.226329 12.337344 11.291465 10.024939 44 H 7.106622 8.266935 8.584630 7.808212 6.570910 45 H 5.425546 6.531662 6.839301 6.122518 4.929099 46 H 6.445982 7.431450 7.308692 6.148408 4.918916 47 H 6.776870 7.930192 8.081765 7.112741 5.802157 48 H 7.834089 8.936218 8.936427 7.821872 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668393 5.665728 6.508015 7.280136 7.282973 33 H 3.139210 3.621650 4.036791 4.063068 3.627592 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342856 9.153806 10.523847 11.167535 10.521938 38 H 10.066846 10.649168 12.035346 12.863314 12.395611 39 H 8.171938 8.212981 9.498143 10.629543 10.606140 40 H 5.914452 6.148827 7.488510 8.494851 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323270 3.655700 4.738556 5.443712 5.226125 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931823 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133146 4.160087 0.000000 34 H 4.437306 4.951190 4.913304 0.000000 35 H 2.828816 7.122950 4.811884 3.496324 0.000000 36 H 7.851826 8.679511 8.565694 5.249566 5.203899 37 H 9.143878 8.289837 9.273528 5.652603 6.815302 38 H 11.048030 9.038257 10.897383 7.041278 8.943653 39 H 9.463352 7.351792 9.479916 5.038554 8.087418 40 H 7.142119 6.430610 7.563407 2.781933 5.629960 41 H 3.369128 5.308153 4.159706 3.167092 4.521331 42 H 3.390762 8.069724 4.830273 6.932728 6.061382 43 H 2.135737 8.075737 4.155193 6.558952 4.571772 44 H 2.797205 5.152397 2.705776 3.635797 2.575765 45 H 4.102273 4.582241 3.800279 2.549824 3.015034 46 H 4.249166 7.395454 6.230508 2.672551 3.062344 47 H 4.431903 8.581360 6.845218 3.908531 2.517635 48 H 3.069276 7.893234 5.738724 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.715543 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819049 10.110456 7.368339 5.462804 42 H 11.093415 12.250833 13.935287 11.606033 9.513841 43 H 9.719740 11.165983 13.144020 11.567577 9.251577 44 H 6.045233 7.113521 9.073826 8.325099 6.128004 45 H 4.822876 5.519132 7.348660 6.698210 4.618242 46 H 5.815420 6.883760 8.458292 6.373316 4.036049 47 H 5.374423 6.967102 8.861975 7.529175 5.141314 48 H 6.704220 8.114519 9.926686 8.087037 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399380 6.061012 4.768275 4.400704 47 H 4.899462 6.879770 5.990691 4.923653 4.818292 48 H 3.557226 5.138039 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821944036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000006 -0.000009 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3196 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1618 1402. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 -0.000000958 -0.000000739 2 9 0.000000010 -0.000000174 -0.000000172 3 9 0.000000951 0.000001265 0.000000556 4 8 0.000000234 0.000000316 0.000000130 5 7 -0.000000285 -0.000000408 -0.000000022 6 7 -0.000001062 0.000000993 0.000001398 7 7 -0.000000597 0.000000352 0.000000857 8 7 0.000000105 -0.000000292 -0.000000405 9 7 -0.000000296 -0.000000095 0.000000131 10 6 -0.000000650 0.000000494 0.000000663 11 6 -0.000000947 0.000001212 0.000001367 12 6 -0.000000305 -0.000000206 0.000000007 13 6 -0.000000011 -0.000000018 0.000000049 14 6 0.000000239 -0.000000285 -0.000000412 15 6 0.000000746 -0.000000133 -0.000000564 16 6 0.000000104 -0.000000458 -0.000000509 17 6 -0.000000262 -0.000000967 -0.000000737 18 6 -0.000000181 -0.000000642 -0.000000361 19 6 -0.000000323 -0.000000150 -0.000000025 20 6 -0.000000197 -0.000000483 -0.000000356 21 6 -0.000000446 -0.000000758 -0.000000316 22 6 -0.000000491 -0.000000666 -0.000000251 23 6 -0.000000222 -0.000000298 -0.000000077 24 6 0.000000091 -0.000000047 -0.000000005 25 6 0.000000108 -0.000000150 -0.000000190 26 6 0.000000273 0.000000308 0.000000106 27 6 0.000000558 0.000000707 0.000000270 28 6 0.000000709 0.000000931 0.000000325 29 6 0.000000640 0.000000740 0.000000301 30 6 0.000000414 0.000000387 0.000000077 31 6 0.000000220 0.000000161 -0.000000039 32 1 -0.000000981 0.000000742 0.000001202 33 1 -0.000000581 0.000000429 0.000000727 34 1 0.000000128 0.000000177 0.000000065 35 1 0.000000202 -0.000000454 -0.000000452 36 1 -0.000000385 -0.000001234 -0.000000844 37 1 -0.000000650 -0.000001059 -0.000000531 38 1 -0.000000708 -0.000000854 -0.000000346 39 1 0.000000207 0.000000269 0.000000087 40 1 0.000000285 0.000000070 -0.000000134 41 1 0.000000609 0.000000806 0.000000370 42 1 0.000000791 0.000000928 0.000000348 43 1 0.000000364 0.000000239 0.000000012 44 1 -0.000000463 -0.000000212 0.000000114 45 1 -0.000000512 -0.000000234 0.000000105 46 1 0.000000888 0.000000049 -0.000000449 47 1 0.000000886 -0.000000362 -0.000000829 48 1 0.000000907 0.000000022 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001398 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000071 Search for a local minimum. Step number 101 out of a maximum of 270 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 101 DE= -2.32D-11 DEPred=-2.17D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 1 Eigenvalues --- 0.00224 0.00250 0.00309 0.00335 0.00773 Eigenvalues --- 0.00963 0.01118 0.01343 0.01479 0.01624 Eigenvalues --- 0.01797 0.01879 0.02005 0.02055 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02183 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02255 0.02264 0.02294 0.02359 Eigenvalues --- 0.02455 0.02486 0.02906 0.03132 0.04154 Eigenvalues --- 0.04367 0.04612 0.04860 0.05106 0.05409 Eigenvalues --- 0.05518 0.05617 0.05987 0.06495 0.06592 Eigenvalues --- 0.07126 0.08253 0.08478 0.09536 0.12734 Eigenvalues --- 0.14841 0.15527 0.15797 0.15928 0.15997 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16025 0.16205 0.16874 0.18035 Eigenvalues --- 0.19023 0.19286 0.20742 0.21997 0.22055 Eigenvalues --- 0.22491 0.22979 0.23253 0.23517 0.23681 Eigenvalues --- 0.24075 0.24589 0.24830 0.24993 0.24997 Eigenvalues --- 0.25020 0.25268 0.25794 0.25865 0.26690 Eigenvalues --- 0.27203 0.28955 0.29359 0.29887 0.30205 Eigenvalues --- 0.32215 0.33482 0.34117 0.34440 0.34493 Eigenvalues --- 0.34578 0.34706 0.34782 0.34834 0.35363 Eigenvalues --- 0.35418 0.35443 0.35467 0.35481 0.35596 Eigenvalues --- 0.35671 0.35945 0.35967 0.36213 0.36578 Eigenvalues --- 0.38217 0.39779 0.41175 0.42200 0.42379 Eigenvalues --- 0.42997 0.43338 0.45406 0.45801 0.46279 Eigenvalues --- 0.46629 0.46805 0.46886 0.47249 0.47692 Eigenvalues --- 0.47855 0.48117 0.49357 0.51301 0.52280 Eigenvalues --- 0.52801 0.53432 0.54094 0.56122 0.59133 Eigenvalues --- 0.63701 0.66211 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.55123338D-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= 2.23719421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004490 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 -0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 -0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 -0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11734 -0.00000 0.00000 -0.00001 -0.00001 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 0.00000 -0.00001 -0.00001 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00001 -0.00001 -0.87695 D7 -2.97332 0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00298 -0.00000 0.00000 -0.00002 -0.00002 0.00296 D9 3.11117 -0.00000 0.00000 -0.00001 -0.00001 3.11116 D10 -0.00453 0.00000 0.00000 0.00002 0.00002 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.706789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975958 6.687832 2 9 0 -2.023072 10.801316 2.789514 3 9 0 2.366674 9.389045 -0.064359 4 8 0 1.086724 8.436988 4.451641 5 7 0 1.114477 11.198072 5.101788 6 7 0 2.091499 10.926228 5.993000 7 7 0 2.730220 12.591026 4.598068 8 7 0 -0.482873 7.381296 6.490175 9 7 0 3.758084 4.204133 11.986497 10 6 0 3.034051 11.786214 5.648961 11 6 0 1.514406 12.187877 4.279505 12 6 0 -0.113711 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168440 14 6 0 -1.347737 8.334941 4.370523 15 6 0 -1.352047 7.106944 3.450614 16 6 0 -1.466694 7.890385 5.802420 17 6 0 -2.180351 7.281625 8.048478 18 6 0 -0.859631 7.036328 7.770414 19 6 0 2.978135 4.688874 11.273377 20 6 0 0.127337 6.443669 8.683991 21 6 0 -0.105096 6.381571 10.065752 22 6 0 0.823489 5.805722 10.917167 23 6 0 2.016634 5.283170 10.397749 24 6 0 2.264248 5.348918 9.020073 25 6 0 1.326483 5.924139 8.176605 26 6 0 0.056267 9.652056 2.717139 27 6 0 1.174309 9.306641 1.956442 28 6 0 1.280403 9.737403 0.642397 29 6 0 0.304993 10.513589 0.034950 30 6 0 -0.814914 10.866136 0.781477 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973755 11.838065 6.181996 33 1 0 0.894733 12.578362 3.484237 34 1 0 0.938633 8.021951 5.322107 35 1 0 -2.212219 8.961764 4.133344 36 1 0 -2.730404 7.073618 8.954852 37 1 0 -1.012257 6.804103 10.485756 38 1 0 0.637280 5.764804 11.985024 39 1 0 3.188341 4.946662 8.618770 40 1 0 1.513958 5.969570 7.109697 41 1 0 1.956501 8.704823 2.401813 42 1 0 0.423442 10.832038 -0.994595 43 1 0 -1.610087 11.470839 0.359340 44 1 0 -0.937204 11.094422 4.812067 45 1 0 -0.271813 10.114798 6.132280 46 1 0 -0.462545 6.499244 3.630763 47 1 0 -2.238545 6.494192 3.634462 48 1 0 -1.357627 7.412365 2.401445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789462 0.000000 5 N 5.432463 3.917683 5.615127 2.836732 0.000000 6 N 5.892393 5.216092 6.255418 3.095429 1.350085 7 N 7.619865 5.391448 5.667722 4.469737 2.191958 8 N 2.556675 5.269121 7.423805 2.780960 4.364279 9 N 9.351799 12.709409 13.192515 9.045843 10.163811 10 C 7.179462 5.892449 6.231680 4.054994 2.080882 11 C 6.601105 4.081222 5.237268 3.779115 1.347518 12 C 4.085590 3.020717 5.826394 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498486 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718239 3.812573 5.602848 2.952740 5.054449 16 C 1.739513 4.226189 7.166575 2.939953 4.253719 17 C 1.715735 6.330060 9.535973 4.994585 5.905712 18 C 2.544209 6.351228 8.793634 4.094436 5.323419 19 C 8.192200 11.590943 12.288603 8.010111 9.161408 20 C 3.984201 7.639255 9.498606 4.775619 6.034151 21 C 4.702319 8.726764 10.852359 6.096181 7.023317 22 C 6.076496 9.955782 11.653992 6.985404 7.936041 23 C 6.767350 10.230073 11.244396 6.794667 7.990442 24 C 6.296807 9.323606 9.942838 5.638556 7.133550 25 C 4.981339 8.001695 9.000059 4.499695 6.108504 26 C 5.261464 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592380 4.081050 1.341955 4.029755 4.695450 29 C 7.833952 3.618052 2.350530 4.942726 5.176547 30 C 6.917099 2.344368 3.608288 4.794485 4.743187 31 C 5.596701 1.356071 4.067210 3.683607 3.709830 32 H 7.954266 6.967475 6.899084 4.785019 3.122804 33 H 6.805597 3.486275 4.993084 4.257195 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226519 3.355552 4.123817 36 H 2.450924 7.239298 10.615440 6.058725 6.829373 37 H 4.426879 8.731071 11.375589 6.594132 7.267536 38 H 6.775035 10.816715 12.700928 8.005900 8.782202 39 H 7.122250 9.768112 9.788086 5.827875 7.466605 40 H 4.922787 7.383788 7.992935 3.651841 5.615026 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867645 4.506202 2.593014 5.986459 6.146332 43 H 7.354624 2.554323 4.508660 5.764024 5.476172 44 H 4.164293 2.314247 6.132165 3.359784 2.074627 45 H 3.481095 3.835661 6.773970 2.735913 2.038921 46 H 4.215619 4.653039 5.478080 2.613221 5.170097 47 H 3.470080 4.394506 6.577955 3.936960 5.960059 48 H 4.611222 3.475400 4.884452 3.350822 5.266378 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406662 0.000000 9 N 9.158934 11.224320 7.634765 0.000000 10 C 1.321493 1.358091 5.699097 9.908408 0.000000 11 C 2.204736 1.319930 5.655034 11.321307 2.084721 12 C 2.427756 3.601762 3.378368 10.062862 3.467303 13 C 3.305713 4.411512 2.978561 10.030036 4.294133 14 C 4.601689 5.898794 2.479990 10.056642 5.722391 15 C 5.736608 6.932295 3.173273 10.363448 6.779835 16 C 4.681175 6.415651 1.303872 8.895480 5.954640 17 C 5.979701 8.013038 2.306442 7.761698 7.296506 18 C 5.196123 7.335222 1.378392 6.864399 6.497903 19 C 8.220285 10.347233 6.488971 1.162684 9.055906 20 C 5.585043 7.826862 2.462587 5.394848 6.797293 21 C 6.485850 8.745966 3.731879 4.832666 7.653265 22 C 7.216290 9.466096 4.877220 3.510043 8.270844 23 C 7.159017 9.356830 5.091052 2.592506 8.116386 24 C 6.348181 8.498199 4.251779 3.513082 7.307242 25 C 5.511286 7.695699 2.870736 4.835946 6.608230 26 C 4.061644 4.396073 4.436533 11.371206 4.692271 27 C 4.445008 4.492909 5.196916 11.546145 4.820956 28 C 5.540770 5.088463 6.546517 12.862526 5.686703 29 C 6.233798 5.569517 7.218166 13.948926 6.370593 30 C 5.967480 5.487220 6.696535 13.814741 6.273235 31 C 4.950143 4.922772 5.370146 12.591621 5.485170 32 H 2.100013 2.149920 6.310254 9.592480 1.081600 33 H 3.233526 2.147043 6.159785 12.272527 3.144870 34 H 3.195938 4.960893 1.948205 8.181634 4.320566 35 H 5.083250 6.149408 3.323126 10.952241 6.148005 36 H 6.845868 8.901784 3.349730 7.715264 8.146558 37 H 6.841788 9.064187 4.071618 5.636330 8.036705 38 H 8.041107 10.273501 5.836194 3.489286 9.063531 39 H 6.622154 8.649405 4.892460 3.495360 7.458086 40 H 5.113612 7.185489 2.522719 5.651199 6.186905 41 H 4.224865 4.530425 4.941353 10.740953 4.604352 42 H 7.184551 6.300249 8.291610 14.951846 7.201567 43 H 6.762874 6.169270 7.455341 14.724573 7.046103 44 H 3.255140 3.966815 4.099972 10.999739 4.117018 45 H 2.502611 4.183027 2.764900 9.243803 3.735769 46 H 5.630408 6.945447 2.992434 9.638440 6.652170 47 H 6.629851 7.923923 3.467626 10.533775 7.737182 48 H 6.094504 6.953717 4.181372 11.328569 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379267 1.554478 0.000000 14 C 4.800548 2.546666 1.566627 0.000000 15 C 5.892325 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206087 4.787701 4.820756 3.915364 4.675142 18 C 6.660402 4.388101 4.276860 3.672043 4.348348 19 C 10.358176 8.983867 8.944990 8.925042 9.262460 20 C 7.370169 5.371395 5.292237 4.935460 5.478754 21 C 8.355635 6.411078 6.535340 6.147800 6.770606 22 C 9.234057 7.494136 7.604146 7.346408 7.885147 23 C 9.239054 7.691970 7.643400 7.547169 7.933275 24 C 8.355035 6.849494 6.613078 6.601597 6.869288 25 C 7.379507 5.649066 5.356427 5.239244 5.559545 26 C 3.316254 2.517184 1.524913 2.537656 2.999822 27 C 3.716692 3.582794 2.533334 3.623907 3.667927 28 C 4.391825 4.724888 3.809145 4.772100 4.662101 29 C 4.720399 5.084929 4.352898 5.125936 5.100762 30 C 4.405557 4.397897 3.851229 4.424036 4.641587 31 C 3.710747 3.113915 2.564685 3.126539 3.619523 32 H 3.128935 4.453168 5.221412 6.623563 7.629425 33 H 1.081168 2.865434 3.577866 4.880655 5.914860 34 H 4.332836 2.645471 1.924003 2.496190 3.096278 35 H 4.931217 2.743120 2.169646 1.093842 2.155545 36 H 8.126064 5.746095 5.880046 4.951643 5.674294 37 H 8.595732 6.557807 6.822919 6.312851 7.049851 38 H 10.069769 8.353939 8.565233 8.278075 8.865378 39 H 8.606187 7.310114 6.956987 7.078420 7.210532 40 H 6.832081 5.163013 4.640576 4.613822 4.785028 41 H 3.981562 3.819016 2.722644 3.864016 3.820954 42 H 5.553794 6.132876 5.436723 6.177140 6.065358 43 H 5.064019 5.079077 4.700319 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304695 1.091569 2.178220 2.725673 4.171981 46 H 6.057206 4.220067 2.781305 2.168085 1.092230 47 H 6.849728 4.714994 3.515427 2.173403 1.093227 48 H 5.880578 4.242861 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718857 1.402549 22 C 5.979247 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802350 24 C 5.543670 4.943057 3.763991 2.454113 2.424421 25 C 4.159894 3.762589 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314054 6.775111 27 C 4.875677 7.243434 6.564564 10.553807 7.385978 28 C 6.130567 8.535672 7.917334 11.890655 8.766155 29 C 6.579042 8.991060 8.560672 12.937359 9.560426 30 C 5.872800 8.217204 7.969609 12.752481 9.104712 31 C 4.530560 6.854914 6.616142 11.508981 7.774888 32 H 6.732514 7.881492 6.995811 8.833140 7.081979 33 H 5.738243 7.638315 7.222413 11.280749 8.078416 34 H 2.456341 4.208235 3.193653 7.119452 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606814 2.938858 37 H 4.829095 2.744594 2.729525 4.584514 2.162162 38 H 6.867998 5.073084 4.649780 2.672765 3.408477 39 H 6.186007 5.882188 4.633842 2.675366 3.408082 40 H 3.779258 4.031218 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791641 6.922747 42 H 7.643648 10.057949 9.637379 13.955933 10.631110 43 H 6.516696 8.774825 8.669030 13.644158 9.878811 44 H 3.395145 5.153367 5.022545 9.905022 6.144474 45 H 2.546480 3.916785 3.536381 8.150687 4.488624 46 H 2.767614 4.804080 4.193191 8.574688 5.087845 47 H 2.691682 4.484080 4.393338 9.424752 5.576531 48 H 3.436137 5.708148 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045137 9.089740 9.051076 7.944757 6.731760 27 C 8.715149 9.626738 9.389009 8.169848 7.082013 28 C 10.098556 11.010802 10.749378 9.508533 8.444370 29 C 10.856277 11.868256 11.733483 10.547272 9.401758 30 C 10.335034 11.446587 11.474313 10.382456 9.148598 31 C 8.979834 10.114785 10.203107 9.163139 7.898178 32 H 7.841806 8.290668 8.035518 7.286023 6.779457 33 H 9.094845 10.055952 10.113117 9.207927 8.153736 34 H 5.126635 6.019105 5.867296 4.751560 3.563623 35 H 6.803737 8.074427 8.405833 7.547950 6.172321 36 H 2.933474 4.253046 5.274659 5.284448 4.287809 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269440 9.066407 8.697489 7.426855 6.440291 42 H 11.933871 12.934989 12.771598 11.564893 10.440971 43 H 11.062553 12.226346 12.337342 11.291443 10.024917 44 H 7.106657 8.266960 8.584617 7.808164 6.570862 45 H 5.425586 6.531689 6.839287 6.122465 4.929041 46 H 6.445983 7.431456 7.308712 6.148440 4.918948 47 H 6.776856 7.930185 8.081780 7.112778 5.802194 48 H 7.834091 8.936223 8.936442 7.821895 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665713 6.508001 7.280126 7.282967 33 H 3.139224 3.621668 4.036811 4.063086 3.627606 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998673 5.053845 4.100500 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342901 9.153850 10.523890 11.167578 10.521981 38 H 10.066877 10.649200 12.035379 12.863346 12.395641 39 H 8.171895 8.212937 9.498102 10.629503 10.606101 40 H 5.914401 6.148775 7.488463 8.494807 8.333449 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461930 4.492439 5.717571 6.137522 5.430521 46 H 3.323266 3.655697 4.738551 5.443708 5.226121 47 H 4.009957 4.730031 5.643923 5.965034 5.411113 48 H 2.667391 3.193275 3.931825 4.240542 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133157 4.160086 0.000000 34 H 4.437306 4.951172 4.913305 0.000000 35 H 2.828818 7.122946 4.811888 3.496323 0.000000 36 H 7.851833 8.679541 8.565713 5.249572 5.203897 37 H 9.143922 8.289960 9.273615 5.652646 6.815318 38 H 11.048060 9.038347 10.897442 7.041307 8.943662 39 H 9.463312 7.351610 9.479815 5.038509 8.087406 40 H 7.142074 6.430433 7.563302 2.781860 5.629946 41 H 3.369128 5.308135 4.159723 3.167093 4.521332 42 H 3.390762 8.069713 4.830290 6.932729 6.061385 43 H 2.135737 8.075733 4.155202 6.558952 4.571775 44 H 2.797206 5.152400 2.705772 3.635792 2.575763 45 H 4.102273 4.582245 3.800277 2.549818 3.015030 46 H 4.249162 7.395442 6.230517 2.672560 3.062344 47 H 4.431904 8.581351 6.845226 3.908536 2.517636 48 H 3.069275 7.893226 5.738736 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316968 0.000000 38 H 4.715531 2.459454 0.000000 39 H 6.298288 4.957897 4.302202 0.000000 40 H 4.757954 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819093 10.110489 7.368293 5.462748 42 H 11.093419 12.250876 13.935319 11.605994 9.513799 43 H 9.719747 11.166026 13.144049 11.567539 9.251537 44 H 6.045254 7.113594 9.073872 8.325026 6.127920 45 H 4.822899 5.519213 7.348708 6.698129 4.618143 46 H 5.815411 6.883753 8.458292 6.373357 4.036099 47 H 5.374403 6.967070 8.861956 7.529227 5.141377 48 H 6.704208 8.114515 9.926687 8.087066 5.700464 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399376 6.061008 4.768274 4.400704 47 H 4.899462 6.879771 5.990693 4.923653 4.818290 48 H 3.557231 5.138040 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822262924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000024 -0.000015 0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3147 1506. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 -0.000000964 -0.000000836 2 9 0.000000021 -0.000000235 -0.000000180 3 9 0.000000941 0.000001276 0.000000537 4 8 0.000000274 0.000000418 0.000000113 5 7 -0.000001157 0.000001218 0.000001290 6 7 -0.000000041 -0.000000642 -0.000000321 7 7 -0.000001166 0.000001157 0.000001478 8 7 0.000000111 -0.000000472 -0.000000212 9 7 -0.000000326 -0.000000083 0.000000092 10 6 -0.000001015 0.000000952 0.000001555 11 6 -0.000000031 -0.000000585 -0.000000193 12 6 -0.000000641 0.000000135 0.000000402 13 6 0.000000374 0.000000323 -0.000000068 14 6 0.000000183 -0.000000335 -0.000000300 15 6 0.000000876 -0.000000105 -0.000000526 16 6 -0.000000201 -0.000000414 -0.000000483 17 6 -0.000000226 -0.000001011 -0.000000698 18 6 -0.000000101 -0.000000537 -0.000000546 19 6 -0.000000281 -0.000000174 0.000000030 20 6 -0.000000128 -0.000000539 -0.000000293 21 6 -0.000000434 -0.000000707 -0.000000405 22 6 -0.000000383 -0.000000673 -0.000000292 23 6 -0.000000330 -0.000000234 -0.000000160 24 6 -0.000000034 -0.000000028 -0.000000073 25 6 0.000000084 -0.000000229 -0.000000109 26 6 0.000000288 0.000000354 0.000000131 27 6 0.000000527 0.000000707 0.000000275 28 6 0.000000734 0.000000861 0.000000446 29 6 0.000000623 0.000000782 0.000000269 30 6 0.000000430 0.000000369 0.000000059 31 6 0.000000268 0.000000153 0.000000106 32 1 -0.000000942 0.000000833 0.000001259 33 1 -0.000000582 0.000000349 0.000000658 34 1 0.000000198 0.000000070 0.000000118 35 1 0.000000115 -0.000000463 -0.000000490 36 1 -0.000000355 -0.000001268 -0.000000827 37 1 -0.000000647 -0.000000979 -0.000000529 38 1 -0.000000699 -0.000000827 -0.000000317 39 1 0.000000192 0.000000244 0.000000101 40 1 0.000000258 0.000000063 -0.000000117 41 1 0.000000588 0.000000828 0.000000355 42 1 0.000000786 0.000000927 0.000000335 43 1 0.000000342 0.000000247 -0.000000005 44 1 -0.000000529 -0.000000245 0.000000074 45 1 -0.000000536 -0.000000258 0.000000090 46 1 0.000000830 0.000000076 -0.000000465 47 1 0.000000850 -0.000000371 -0.000000818 48 1 0.000000913 0.000000035 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001555 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000791 RMS 0.000000108 Search for a local minimum. Step number 102 out of a maximum of 270 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 3 4 5 6 7 8 9 10 11 12 13 14 15 102 DE= 5.50D-11 DEPred=-3.71D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 -1 Eigenvalues --- 0.00239 0.00275 0.00308 0.00340 0.00765 Eigenvalues --- 0.00963 0.01111 0.01320 0.01455 0.01623 Eigenvalues --- 0.01797 0.01879 0.02010 0.02053 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02183 Eigenvalues --- 0.02191 0.02203 0.02205 0.02228 0.02232 Eigenvalues --- 0.02241 0.02255 0.02264 0.02294 0.02366 Eigenvalues --- 0.02469 0.02485 0.03089 0.03217 0.04154 Eigenvalues --- 0.04350 0.04613 0.04864 0.05106 0.05404 Eigenvalues --- 0.05522 0.05617 0.05986 0.06494 0.06590 Eigenvalues --- 0.07129 0.08244 0.08463 0.09519 0.12721 Eigenvalues --- 0.14944 0.15437 0.15792 0.15921 0.15996 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16022 0.16202 0.16899 0.18011 Eigenvalues --- 0.19027 0.19209 0.20731 0.21929 0.22048 Eigenvalues --- 0.22500 0.22976 0.23226 0.23483 0.23694 Eigenvalues --- 0.24068 0.24579 0.24815 0.24988 0.24996 Eigenvalues --- 0.25019 0.25227 0.25778 0.25860 0.26517 Eigenvalues --- 0.27226 0.28956 0.29358 0.29880 0.30173 Eigenvalues --- 0.32186 0.33485 0.34131 0.34435 0.34495 Eigenvalues --- 0.34582 0.34707 0.34774 0.34818 0.35363 Eigenvalues --- 0.35417 0.35442 0.35467 0.35478 0.35592 Eigenvalues --- 0.35670 0.35945 0.35966 0.36221 0.36563 Eigenvalues --- 0.38081 0.39760 0.41132 0.42183 0.42379 Eigenvalues --- 0.42983 0.43286 0.45405 0.45697 0.46225 Eigenvalues --- 0.46634 0.46806 0.46870 0.47226 0.47685 Eigenvalues --- 0.47865 0.48111 0.49318 0.51289 0.52252 Eigenvalues --- 0.52733 0.53435 0.54105 0.56072 0.59075 Eigenvalues --- 0.63662 0.66192 1.26924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.49783562D-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= 2.39264397D-03 Quartic linear search produced a step of -0.78719. Iteration 1 RMS(Cart)= 0.00005373 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 -0.00000 -0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 -0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 0.00000 2.06289 R20 2.06277 0.00000 -0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.178083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975974 6.687835 2 9 0 -2.023079 10.801300 2.789507 3 9 0 2.366690 9.389066 -0.064349 4 8 0 1.086733 8.437004 4.451648 5 7 0 1.114456 11.198088 5.101792 6 7 0 2.091474 10.926258 5.993012 7 7 0 2.730184 12.591061 4.598081 8 7 0 -0.482868 7.381283 6.490168 9 7 0 3.758067 4.204088 11.986488 10 6 0 3.034016 11.786259 5.648980 11 6 0 1.514380 12.187892 4.279505 12 6 0 -0.113725 10.439115 5.102063 13 6 0 -0.055710 9.197589 4.168442 14 6 0 -1.347727 8.334931 4.370518 15 6 0 -1.352017 7.106931 3.450613 16 6 0 -1.466688 7.890380 5.802416 17 6 0 -2.180339 7.281641 8.048482 18 6 0 -0.859623 7.036329 7.770412 19 6 0 2.978123 4.688838 11.273370 20 6 0 0.127342 6.443663 8.683988 21 6 0 -0.105050 6.381653 10.065759 22 6 0 0.823530 5.805794 10.917173 23 6 0 2.016627 5.283145 10.397743 24 6 0 2.264201 5.348807 9.020055 25 6 0 1.326442 5.924039 8.176588 26 6 0 0.056271 9.652060 2.717140 27 6 0 1.174319 9.306654 1.956448 28 6 0 1.280414 9.737416 0.642403 29 6 0 0.304999 10.513592 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918334 10.434425 2.093900 32 1 0 3.973714 11.838125 6.182024 33 1 0 0.894709 12.578364 3.484230 34 1 0 0.938640 8.021956 5.322108 35 1 0 -2.212215 8.961743 4.133331 36 1 0 -2.730388 7.073640 8.954859 37 1 0 -1.012171 6.804264 10.485769 38 1 0 0.637354 5.764944 11.985039 39 1 0 3.188257 4.946477 8.618743 40 1 0 1.513883 5.969405 7.109671 41 1 0 1.956515 8.704843 2.401823 42 1 0 0.423448 10.832041 -0.994593 43 1 0 -1.610091 11.470825 0.359334 44 1 0 -0.937224 11.094416 4.812065 45 1 0 -0.271826 10.114800 6.132280 46 1 0 -0.462511 6.499240 3.630773 47 1 0 -2.238511 6.494172 3.634454 48 1 0 -1.357588 7.412349 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647759 4.245415 4.789462 0.000000 5 N 5.432436 3.917682 5.615128 2.836731 0.000000 6 N 5.892367 5.216091 6.255424 3.095431 1.350085 7 N 7.619838 5.391447 5.667729 4.469739 2.191958 8 N 2.556676 5.269123 7.423804 2.780963 4.364290 9 N 9.351796 12.709419 13.192521 9.045851 10.163846 10 C 7.179435 5.892448 6.231692 4.055000 2.080882 11 C 6.601079 4.081219 5.237263 3.779110 1.347518 12 C 4.085564 3.020717 5.826396 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006439 5.880149 2.437950 3.846398 15 C 3.718257 3.812578 5.602846 2.952738 5.054448 16 C 1.739512 4.226187 7.166574 2.939954 4.253717 17 C 1.715735 6.330051 9.535971 4.994580 5.905693 18 C 2.544208 6.351224 8.793631 4.094433 5.323416 19 C 8.192197 11.590951 12.288607 8.010118 9.161439 20 C 3.984200 7.639255 9.498604 4.775619 6.034160 21 C 4.702320 8.726739 10.852333 6.096151 7.023262 22 C 6.076496 9.955764 11.653970 6.985381 7.936002 23 C 6.767346 10.230079 11.244399 6.794672 7.990467 24 C 6.296802 9.323636 9.942867 5.638593 7.133638 25 C 4.981334 8.001726 9.000088 4.499737 6.108593 26 C 5.261456 2.376907 3.625450 2.355150 3.032577 27 C 6.423561 3.626473 2.347800 2.643858 3.670735 28 C 7.592376 4.081050 1.341955 4.029756 4.695450 29 C 7.833946 3.618052 2.350530 4.942726 5.176546 30 C 6.917090 2.344368 3.608288 4.794486 4.743186 31 C 5.596691 1.356071 4.067210 3.683607 3.709829 32 H 7.954239 6.967475 6.899101 4.785027 3.122804 33 H 6.805572 3.486271 4.993071 4.257186 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188615 35 H 2.838791 2.285958 6.226516 3.355553 4.123820 36 H 2.450926 7.239289 10.615438 6.058719 6.829350 37 H 4.426881 8.731019 11.375540 6.594077 7.267423 38 H 6.775037 10.816682 12.700891 8.005862 8.782129 39 H 7.122245 9.768161 9.788139 5.827938 7.466742 40 H 4.922779 7.383843 7.992992 3.651929 5.615180 41 H 6.564183 4.514709 2.591990 2.242775 3.770301 42 H 8.867640 4.506202 2.593014 5.986459 6.146332 43 H 7.354614 2.554323 4.508660 5.764024 5.476171 44 H 4.164263 2.314247 6.132168 3.359783 2.074628 45 H 3.481067 3.835662 6.773970 2.735911 2.038920 46 H 4.215634 4.653045 5.478084 2.613221 5.170097 47 H 3.470110 4.394508 6.577951 3.936960 5.960059 48 H 4.611239 3.475408 4.884444 3.350816 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406675 0.000000 9 N 9.158977 11.224368 7.634765 0.000000 10 C 1.321493 1.358091 5.699112 9.908459 0.000000 11 C 2.204736 1.319930 5.655043 11.321344 2.084722 12 C 2.427756 3.601762 3.378378 10.062884 3.467303 13 C 3.305715 4.411513 2.978564 10.030045 4.294137 14 C 4.601692 5.898796 2.479988 10.056639 5.722395 15 C 5.736609 6.932296 3.173260 10.363427 6.779838 16 C 4.681175 6.415650 1.303872 8.895479 5.954641 17 C 5.979680 8.013017 2.306443 7.761694 7.296484 18 C 5.196121 7.335220 1.378391 6.864398 6.497902 19 C 8.220325 10.347275 6.488971 1.162684 9.055952 20 C 5.585054 7.826872 2.462587 5.394846 6.797305 21 C 6.485786 8.745903 3.731871 4.832666 7.653198 22 C 7.216246 9.466051 4.877214 3.510043 8.270796 23 C 7.159049 9.356863 5.091051 2.592506 8.116423 24 C 6.348290 8.498309 4.251785 3.513082 7.307363 25 C 5.511396 7.695804 2.870745 4.835946 6.608346 26 C 4.061646 4.396075 4.436534 11.371214 4.692276 27 C 4.445013 4.492913 5.196916 11.546152 4.820965 28 C 5.540774 5.088469 6.546516 12.862532 5.686712 29 C 6.233801 5.569520 7.218166 13.948934 6.370600 30 C 5.967482 5.487222 6.696536 13.814749 6.273239 31 C 4.950143 4.922772 5.370147 12.591629 5.485173 32 H 2.100013 2.149920 6.310270 9.592540 1.081600 33 H 3.233526 2.147043 6.159791 12.272559 3.144870 34 H 3.195952 4.960904 1.948207 8.181641 4.320581 35 H 5.083254 6.149410 3.323128 10.952243 6.148009 36 H 6.845842 8.901759 3.349730 7.715255 8.146531 37 H 6.841660 9.064056 4.071602 5.636332 8.036568 38 H 8.041021 10.273411 5.836186 3.489287 9.063436 39 H 6.622324 8.649579 4.892471 3.495358 7.458277 40 H 5.113798 7.185666 2.522736 5.651199 6.187100 41 H 4.224871 4.530431 4.941352 10.740959 4.604363 42 H 7.184554 6.300253 8.291609 14.951853 7.201574 43 H 6.762874 6.169270 7.455341 14.724582 7.046105 44 H 3.255138 3.966815 4.099979 10.999761 4.117016 45 H 2.502608 4.183026 2.764912 9.243826 3.735766 46 H 5.630409 6.945450 2.992416 9.638412 6.652175 47 H 6.629854 7.923924 3.467615 10.533751 7.737186 48 H 6.094502 6.953716 4.181360 11.328546 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481515 17 C 7.206069 4.787684 4.820748 3.915364 4.675151 18 C 6.660399 4.388097 4.276857 3.672041 4.348344 19 C 10.358209 8.983888 8.944998 8.925040 9.262441 20 C 7.370177 5.371400 5.292237 4.935458 5.478744 21 C 8.355579 6.411034 6.535311 6.147789 6.770606 22 C 9.234017 7.494105 7.604125 7.346399 7.885143 23 C 9.239081 7.691986 7.643406 7.547166 7.933257 24 C 8.355126 6.849557 6.613113 6.601603 6.869259 25 C 7.379596 5.649133 5.356465 5.239251 5.559516 26 C 3.316249 2.517184 1.524913 2.537656 2.999823 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391820 4.724889 3.809145 4.772099 4.662100 29 C 4.720394 5.084929 4.352898 5.125935 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641589 31 C 3.710743 3.113915 2.564685 3.126539 3.619526 32 H 3.128936 4.453168 5.221418 6.623569 7.629430 33 H 1.081168 2.865434 3.577860 4.880651 5.914853 34 H 4.332841 2.645477 1.924004 2.496188 3.096268 35 H 4.931218 2.743124 2.169647 1.093842 2.155545 36 H 8.126042 5.746075 5.880038 4.951644 5.674305 37 H 8.595616 6.557715 6.822862 6.312831 7.049860 38 H 10.069692 8.353883 8.565197 8.278062 8.865380 39 H 8.606331 7.310212 6.957044 7.078431 7.210493 40 H 6.832233 5.163129 4.640649 4.613836 4.784982 41 H 3.981557 3.819017 2.722644 3.864015 3.820951 42 H 5.553790 6.132876 5.436723 6.177139 6.065359 43 H 5.064015 5.079077 4.700319 5.098261 5.354081 44 H 2.736727 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057204 4.220067 2.781307 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829179 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613037 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722966 3.030876 2.503318 3.718857 1.402549 22 C 5.979242 4.408032 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543674 4.943049 3.763990 2.454113 2.424421 25 C 4.159899 3.762580 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314061 6.775111 27 C 4.875676 7.243430 6.564561 10.553813 7.385978 28 C 6.130566 8.535668 7.917331 11.890660 8.766154 29 C 6.579040 8.991056 8.560669 12.937365 9.560425 30 C 5.872798 8.217198 7.969606 12.752488 9.104712 31 C 4.530558 6.854907 6.616139 11.508989 7.774888 32 H 6.732516 7.881470 6.995811 8.833194 7.081993 33 H 5.738238 7.638298 7.222409 11.280778 8.078422 34 H 2.456341 4.208231 3.193650 7.119458 3.801506 35 H 2.118839 4.260536 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606805 2.938854 37 H 4.829081 2.744608 2.729522 4.584516 2.162161 38 H 6.867991 5.073091 4.649780 2.672765 3.408477 39 H 6.186014 5.882177 4.633841 2.675365 3.408082 40 H 3.779267 4.031204 2.684853 4.595676 2.150788 41 H 4.893434 7.143096 6.287791 9.791646 6.922745 42 H 7.643646 10.057945 9.637376 13.955939 10.631109 43 H 6.516694 8.774819 8.669027 13.644165 9.878811 44 H 3.395140 5.153347 5.022540 9.905041 6.144477 45 H 2.546478 3.916764 3.536377 8.150708 4.488630 46 H 2.767612 4.804085 4.193182 8.574661 5.087828 47 H 2.691685 4.484098 4.393337 9.424730 5.576523 48 H 3.436137 5.708157 5.405107 10.243388 6.527920 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045109 9.089719 9.051081 7.944789 6.731794 27 C 8.715121 9.626716 9.389013 8.169880 7.082046 28 C 10.098529 11.010780 10.749381 9.508563 8.444401 29 C 10.856250 11.868235 11.733486 10.547302 9.401787 30 C 10.335008 11.446567 11.474318 10.382486 9.148627 31 C 8.979807 10.114765 10.203112 9.163169 7.898209 32 H 7.841735 8.290616 8.035561 7.286159 6.779584 33 H 9.094794 10.055915 10.113139 9.208006 8.153813 34 H 5.126608 6.019084 5.867300 4.751595 3.563664 35 H 6.803728 8.074421 8.405834 7.547959 6.172331 36 H 2.933487 4.253051 5.274650 5.284431 4.287791 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873039 3.396340 2.144222 1.084207 41 H 8.269412 9.066385 8.697492 7.426887 6.440325 42 H 11.933845 12.934968 12.771601 11.564922 10.440999 43 H 11.062527 12.226326 12.337347 11.291472 10.024945 44 H 7.106614 8.266930 8.584632 7.808222 6.570921 45 H 5.425538 6.531657 6.839304 6.122530 4.929112 46 H 6.445979 7.431446 7.308686 6.148400 4.918907 47 H 6.776873 7.930193 8.081761 7.112734 5.802148 48 H 7.834088 8.936216 8.936423 7.821866 6.539984 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665726 6.508014 7.280135 7.282972 33 H 3.139213 3.621655 4.036797 4.063073 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040593 4.998669 5.053842 4.100497 36 H 7.302250 8.319305 9.606203 10.030533 9.211744 37 H 8.342847 9.153797 10.523838 11.167526 10.521930 38 H 10.066841 10.649163 12.035342 12.863309 12.395606 39 H 8.171950 8.212994 9.498155 10.629555 10.606152 40 H 5.914466 6.148840 7.488522 8.494863 8.333503 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913802 4.970039 4.038903 45 H 3.461930 4.492439 5.717571 6.137523 5.430522 46 H 3.323272 3.655701 4.738557 5.443715 5.226128 47 H 4.009956 4.730028 5.643920 5.965032 5.411112 48 H 2.667390 3.193269 3.931820 4.240541 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437307 4.951189 4.913306 0.000000 35 H 2.828816 7.122951 4.811887 3.496324 0.000000 36 H 7.851826 8.679511 8.565693 5.249566 5.203899 37 H 9.143869 8.289814 9.273509 5.652595 6.815299 38 H 11.048025 9.038242 10.897371 7.041273 8.943651 39 H 9.463363 7.351826 9.479941 5.038566 8.087421 40 H 7.142132 6.430643 7.563434 2.781951 5.629964 41 H 3.369128 5.308151 4.159711 3.167092 4.521330 42 H 3.390762 8.069723 4.830278 6.932728 6.061381 43 H 2.135737 8.075736 4.155195 6.558952 4.571772 44 H 2.797207 5.152398 2.705777 3.635797 2.575767 45 H 4.102274 4.582241 3.800279 2.549824 3.015037 46 H 4.249169 7.395449 6.230512 2.672547 3.062344 47 H 4.431904 8.581357 6.845220 3.908528 2.517634 48 H 3.069279 7.893229 5.738727 3.764913 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.715545 2.459457 0.000000 39 H 6.298266 4.957898 4.302202 0.000000 40 H 4.757929 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819041 10.110452 7.368351 5.462818 42 H 11.093415 12.250825 13.935282 11.606044 9.513852 43 H 9.719740 11.165975 13.144015 11.567588 9.251588 44 H 6.045231 7.113504 9.073816 8.325116 6.128023 45 H 4.822876 5.519115 7.348650 6.698227 4.618263 46 H 5.815418 6.883759 8.458290 6.373306 4.036037 47 H 5.374424 6.967108 8.861978 7.529164 5.141301 48 H 6.704220 8.114519 9.926684 8.087030 5.700425 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460163 5.969719 4.518987 0.000000 45 H 4.568347 7.196539 6.079199 1.773519 0.000000 46 H 3.496669 6.399383 6.061016 4.768276 4.400702 47 H 4.899458 6.879769 5.990693 4.923654 4.818292 48 H 3.557221 5.138039 4.550296 4.421021 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2818735667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000029 0.000018 -0.000025 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1507. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 -0.000001037 -0.000000742 2 9 0.000000032 -0.000000215 -0.000000170 3 9 0.000000982 0.000001258 0.000000526 4 8 0.000000281 0.000000268 0.000000112 5 7 -0.000000815 0.000000649 0.000000798 6 7 -0.000000476 0.000000009 0.000000357 7 7 -0.000000863 0.000000861 0.000001218 8 7 -0.000000004 -0.000000352 -0.000000434 9 7 -0.000000384 -0.000000045 0.000000059 10 6 -0.000000879 0.000000737 0.000001179 11 6 -0.000000516 0.000000006 0.000000467 12 6 -0.000000421 -0.000000051 0.000000219 13 6 0.000000095 0.000000209 -0.000000028 14 6 0.000000266 -0.000000262 -0.000000386 15 6 0.000000775 -0.000000119 -0.000000534 16 6 0.000000174 -0.000000529 -0.000000447 17 6 -0.000000237 -0.000000898 -0.000000720 18 6 -0.000000137 -0.000000649 -0.000000376 19 6 0.000000053 -0.000000373 0.000000299 20 6 -0.000000168 -0.000000483 -0.000000326 21 6 -0.000000499 -0.000000821 -0.000000500 22 6 -0.000000648 -0.000000566 -0.000000247 23 6 -0.000000357 -0.000000225 -0.000000171 24 6 0.000000058 -0.000000018 -0.000000209 25 6 0.000000007 0.000000006 -0.000000162 26 6 0.000000305 0.000000312 0.000000127 27 6 0.000000551 0.000000693 0.000000283 28 6 0.000000658 0.000000918 0.000000416 29 6 0.000000670 0.000000752 0.000000259 30 6 0.000000420 0.000000368 0.000000086 31 6 0.000000212 0.000000181 0.000000048 32 1 -0.000000942 0.000000801 0.000001247 33 1 -0.000000590 0.000000429 0.000000681 34 1 0.000000178 0.000000177 0.000000103 35 1 0.000000179 -0.000000396 -0.000000465 36 1 -0.000000376 -0.000001216 -0.000000842 37 1 -0.000000642 -0.000001077 -0.000000517 38 1 -0.000000690 -0.000000880 -0.000000277 39 1 0.000000270 0.000000249 0.000000099 40 1 0.000000293 0.000000063 -0.000000118 41 1 0.000000602 0.000000823 0.000000357 42 1 0.000000787 0.000000930 0.000000344 43 1 0.000000353 0.000000246 0.000000006 44 1 -0.000000505 -0.000000214 0.000000064 45 1 -0.000000542 -0.000000240 0.000000105 46 1 0.000000860 0.000000072 -0.000000465 47 1 0.000000860 -0.000000379 -0.000000816 48 1 0.000000906 0.000000028 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000061 Search for a local minimum. Step number 103 out of a maximum of 270 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 4 5 6 7 8 9 10 11 12 13 14 15 103 DE= -2.23D-11 DEPred=-4.18D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 1 Eigenvalues --- 0.00189 0.00250 0.00311 0.00333 0.00773 Eigenvalues --- 0.00960 0.01120 0.01340 0.01487 0.01624 Eigenvalues --- 0.01797 0.01878 0.01995 0.02054 0.02069 Eigenvalues --- 0.02129 0.02140 0.02171 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02241 0.02255 0.02264 0.02294 0.02366 Eigenvalues --- 0.02449 0.02486 0.03008 0.03137 0.04153 Eigenvalues --- 0.04368 0.04615 0.04856 0.05108 0.05423 Eigenvalues --- 0.05523 0.05617 0.05985 0.06500 0.06610 Eigenvalues --- 0.07145 0.08261 0.08484 0.09534 0.12742 Eigenvalues --- 0.14981 0.15560 0.15807 0.15929 0.15997 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16014 0.16025 0.16219 0.16908 0.18041 Eigenvalues --- 0.19021 0.19278 0.20702 0.22027 0.22060 Eigenvalues --- 0.22500 0.22976 0.23271 0.23526 0.23690 Eigenvalues --- 0.24078 0.24592 0.24845 0.24996 0.25007 Eigenvalues --- 0.25019 0.25288 0.25804 0.25877 0.26723 Eigenvalues --- 0.27271 0.28967 0.29376 0.29918 0.30212 Eigenvalues --- 0.32324 0.33496 0.34147 0.34454 0.34498 Eigenvalues --- 0.34589 0.34707 0.34787 0.34844 0.35363 Eigenvalues --- 0.35418 0.35443 0.35466 0.35483 0.35597 Eigenvalues --- 0.35672 0.35953 0.35968 0.36226 0.36582 Eigenvalues --- 0.38263 0.39890 0.41286 0.42262 0.42383 Eigenvalues --- 0.43000 0.43378 0.45407 0.45881 0.46249 Eigenvalues --- 0.46639 0.46806 0.46895 0.47290 0.47709 Eigenvalues --- 0.47878 0.48123 0.49394 0.51340 0.52305 Eigenvalues --- 0.52888 0.53445 0.54106 0.56118 0.59153 Eigenvalues --- 0.63763 0.66268 1.26957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-9.69243089D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43207 0.56793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003069 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 3.28720 0.00000 0.00000 -0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R13 2.46396 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-0.00000 0.00000 -0.00026 D98 -3.13440 -0.00000 0.00000 -0.00000 0.00000 -3.13439 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 0.00000 -0.00000 -0.00000 -3.12636 D102 0.01108 -0.00000 0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 -0.00000 0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 -0.00000 0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 -0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 -0.00000 0.00000 0.00075 D109 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 -0.00000 0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 -0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 0.00000 0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.109848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975967 6.687835 2 9 0 -2.023074 10.801309 2.789513 3 9 0 2.366680 9.389052 -0.064355 4 8 0 1.086729 8.436994 4.451645 5 7 0 1.114470 11.198079 5.101788 6 7 0 2.091494 10.926238 5.992998 7 7 0 2.730200 12.591050 4.598076 8 7 0 -0.482872 7.381289 6.490171 9 7 0 3.758076 4.204111 11.986491 10 6 0 3.034035 11.786241 5.648970 11 6 0 1.514396 12.187881 4.279500 12 6 0 -0.113716 10.439113 5.102064 13 6 0 -0.055711 9.197587 4.168442 14 6 0 -1.347732 8.334937 4.370522 15 6 0 -1.352034 7.106939 3.450614 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180346 7.281634 8.048481 18 6 0 -0.859629 7.036329 7.770413 19 6 0 2.978129 4.688856 11.273373 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105077 6.381605 10.065755 22 6 0 0.823506 5.805751 10.917169 23 6 0 2.016630 5.283158 10.397746 24 6 0 2.264227 5.348870 9.020065 25 6 0 1.326465 5.924096 8.176598 26 6 0 0.056270 9.652057 2.717140 27 6 0 1.174314 9.306645 1.956445 28 6 0 1.280407 9.737407 0.642400 29 6 0 0.304995 10.513589 0.034951 30 6 0 -0.814914 10.866132 0.781477 31 6 0 -0.918332 10.434428 2.093903 32 1 0 3.973735 11.838103 6.182010 33 1 0 0.894722 12.578358 3.484228 34 1 0 0.938637 8.021951 5.322108 35 1 0 -2.212216 8.961756 4.133339 36 1 0 -2.730397 7.073630 8.954856 37 1 0 -1.012221 6.804171 10.485762 38 1 0 0.637311 5.764862 11.985031 39 1 0 3.188305 4.946583 8.618758 40 1 0 1.513925 5.969500 7.109685 41 1 0 1.956507 8.704830 2.401818 42 1 0 0.423444 10.832038 -0.994594 43 1 0 -1.610088 11.470832 0.359339 44 1 0 -0.937212 11.094419 4.812067 45 1 0 -0.271816 10.114799 6.132281 46 1 0 -0.462531 6.499243 3.630767 47 1 0 -2.238531 6.494184 3.634459 48 1 0 -1.357610 7.412359 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905121 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789462 0.000000 5 N 5.432452 3.917680 5.615126 2.836731 0.000000 6 N 5.892386 5.216089 6.255413 3.095424 1.350085 7 N 7.619853 5.391445 5.667733 4.469745 2.191957 8 N 2.556675 5.269121 7.423805 2.780962 4.364286 9 N 9.351798 12.709411 13.192517 9.045845 10.163828 10 C 7.179452 5.892447 6.231690 4.055002 2.080883 11 C 6.601093 4.081217 5.237261 3.779111 1.347518 12 C 4.085579 3.020716 5.826395 2.423343 1.443769 13 C 4.035298 2.888579 4.880697 1.401383 2.498484 14 C 2.846616 3.006437 5.880149 2.437950 3.846397 15 C 3.718248 3.812574 5.602846 2.952740 5.054447 16 C 1.739513 4.226186 7.166574 2.939955 4.253720 17 C 1.715735 6.330054 9.535972 4.994583 5.905705 18 C 2.544208 6.351224 8.793632 4.094435 5.323419 19 C 8.192199 11.590944 12.288604 8.010113 9.161423 20 C 3.984201 7.639253 9.498605 4.775618 6.034157 21 C 4.702320 8.726751 10.852348 6.096168 7.023296 22 C 6.076496 9.955772 11.653982 6.985394 7.936027 23 C 6.767348 10.230074 11.244397 6.794668 7.990454 24 C 6.296805 9.323616 9.942849 5.638570 7.133589 25 C 4.981337 8.001706 9.000070 4.499711 6.108543 26 C 5.261460 2.376907 3.625450 2.355150 3.032575 27 C 6.423563 3.626473 2.347800 2.643858 3.670733 28 C 7.592378 4.081050 1.341955 4.029756 4.695448 29 C 7.833948 3.618052 2.350530 4.942726 5.176544 30 C 6.917094 2.344368 3.608288 4.794485 4.743184 31 C 5.596696 1.356071 4.067210 3.683607 3.709827 32 H 7.954257 6.967474 6.899098 4.785030 3.122805 33 H 6.805584 3.486268 4.993073 4.257189 2.137746 34 H 4.132654 4.786502 5.737792 0.975652 3.188612 35 H 2.838792 2.285956 6.226516 3.355553 4.123818 36 H 2.450925 7.239292 10.615439 6.058723 6.829364 37 H 4.426880 8.731047 11.375568 6.594109 7.267491 38 H 6.775036 10.816699 12.700912 8.005883 8.782173 39 H 7.122248 9.768130 9.788107 5.827900 7.466664 40 H 4.922784 7.383808 7.992958 3.651877 5.615092 41 H 6.564185 4.514709 2.591990 2.242776 3.770299 42 H 8.867641 4.506202 2.593014 5.986459 6.146329 43 H 7.354618 2.554323 4.508660 5.764023 5.476169 44 H 4.164278 2.314246 6.132167 3.359784 2.074628 45 H 3.481084 3.835661 6.773970 2.735911 2.038921 46 H 4.215626 4.653040 5.478080 2.613222 5.170096 47 H 3.470094 4.394506 6.577952 3.936961 5.960058 48 H 4.611230 3.475403 4.884446 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409218 6.406673 0.000000 9 N 9.158955 11.224347 7.634765 0.000000 10 C 1.321493 1.358091 5.699110 9.908437 0.000000 11 C 2.204736 1.319930 5.655039 11.321325 2.084722 12 C 2.427756 3.601762 3.378374 10.062871 3.467303 13 C 3.305711 4.411516 2.978562 10.030038 4.294138 14 C 4.601689 5.898797 2.479989 10.056640 5.722396 15 C 5.736605 6.932299 3.173267 10.363438 6.779840 16 C 4.681177 6.415654 1.303872 8.895480 5.954645 17 C 5.979696 8.013030 2.306442 7.761697 7.296500 18 C 5.196126 7.335225 1.378391 6.864399 6.497908 19 C 8.220305 10.347257 6.488971 1.162684 9.055933 20 C 5.585051 7.826871 2.462587 5.394847 6.797304 21 C 6.485828 8.745943 3.731875 4.832666 7.653242 22 C 7.216276 9.466082 4.877217 3.510044 8.270830 23 C 7.159034 9.356850 5.091051 2.592507 8.116408 24 C 6.348229 8.498252 4.251781 3.513082 7.307301 25 C 5.511334 7.695750 2.870739 4.835946 6.608286 26 C 4.061639 4.396077 4.436533 11.371207 4.692275 27 C 4.445003 4.492917 5.196916 11.546147 4.820964 28 C 5.540764 5.088472 6.546516 12.862527 5.686710 29 C 6.233793 5.569521 7.218165 13.948928 6.370597 30 C 5.967476 5.487221 6.696535 13.814743 6.273236 31 C 4.950138 4.922772 5.370146 12.591623 5.485171 32 H 2.100013 2.149920 6.310269 9.592515 1.081600 33 H 3.233526 2.147043 6.159788 12.272542 3.144870 34 H 3.195943 4.960905 1.948207 8.181635 4.320580 35 H 5.083251 6.149409 3.323127 10.952242 6.148008 36 H 6.845861 8.901773 3.349730 7.715260 8.146549 37 H 6.841740 9.064134 4.071611 5.636332 8.036652 38 H 8.041076 10.273468 5.836191 3.489287 9.063497 39 H 6.622226 8.649487 4.892464 3.495359 7.458174 40 H 5.113690 7.185571 2.522725 5.651199 6.186995 41 H 4.224860 4.530436 4.941353 10.740954 4.604362 42 H 7.184546 6.300253 8.291609 14.951848 7.201571 43 H 6.762869 6.169268 7.455340 14.724575 7.046102 44 H 3.255140 3.966813 4.099975 10.999747 4.117016 45 H 2.502612 4.183025 2.764907 9.243811 3.735767 46 H 5.630405 6.945454 2.992426 9.638427 6.652177 47 H 6.629851 7.923927 3.467620 10.533764 7.737187 48 H 6.094499 6.953720 4.181366 11.328558 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800545 2.546666 1.566628 0.000000 15 C 5.892320 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206080 4.787694 4.820752 3.915364 4.675147 18 C 6.660402 4.388100 4.276859 3.672042 4.348346 19 C 10.358192 8.983876 8.944992 8.925040 9.262451 20 C 7.370174 5.371397 5.292236 4.935458 5.478750 21 C 8.355614 6.411059 6.535327 6.147795 6.770606 22 C 9.234043 7.494123 7.604136 7.346404 7.885145 23 C 9.239068 7.691976 7.643401 7.547167 7.933267 24 C 8.355075 6.849520 6.613092 6.601598 6.869275 25 C 7.379545 5.649094 5.356441 5.239246 5.559532 26 C 3.316247 2.517183 1.524913 2.537656 2.999822 27 C 3.716686 3.582795 2.533334 3.623906 3.667926 28 C 4.391818 4.724888 3.809145 4.772099 4.662100 29 C 4.720391 5.084929 4.352898 5.125935 5.100761 30 C 4.405549 4.397897 3.851229 4.424035 4.641586 31 C 3.710740 3.113914 2.564684 3.126538 3.619523 32 H 3.128936 4.453168 5.221419 6.623570 7.629433 33 H 1.081168 2.865433 3.577860 4.880650 5.914852 34 H 4.332839 2.645475 1.924004 2.496190 3.096274 35 H 4.931215 2.743122 2.169646 1.093842 2.155545 36 H 8.126055 5.746086 5.880042 4.951644 5.674299 37 H 8.595686 6.557768 6.822894 6.312842 7.049854 38 H 10.069740 8.353915 8.565217 8.278069 8.865378 39 H 8.606249 7.310154 6.957009 7.078424 7.210515 40 H 6.832145 5.163061 4.640605 4.613826 4.785007 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553786 6.132875 5.436723 6.177138 6.065357 43 H 5.064012 5.079076 4.700319 5.098260 5.354077 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714994 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030873 2.503319 3.718858 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763373 10.314056 6.775110 27 C 4.875677 7.243432 6.564563 10.553808 7.385977 28 C 6.130566 8.535670 7.917332 11.890656 8.766154 29 C 6.579040 8.991057 8.560670 12.937360 9.560424 30 C 5.872798 8.217200 7.969606 12.752482 9.104711 31 C 4.530558 6.854910 6.616139 11.508983 7.774887 32 H 6.732520 7.881487 6.995818 8.833173 7.081993 33 H 5.738240 7.638307 7.222411 11.280763 8.078419 34 H 2.456343 4.208234 3.193652 7.119453 3.801505 35 H 2.118839 4.260536 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672766 3.408477 39 H 6.186010 5.882184 4.633841 2.675366 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643646 10.057946 9.637377 13.955934 10.631108 43 H 6.516694 8.774821 8.669027 13.644159 9.878809 44 H 3.395143 5.153357 5.022542 9.905029 6.144474 45 H 2.546481 3.916776 3.536380 8.150695 4.488626 46 H 2.767613 4.804083 4.193187 8.574676 5.087838 47 H 2.691683 4.484089 4.393337 9.424742 5.576527 48 H 3.436137 5.708152 5.405110 10.243399 6.527926 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045125 9.089730 9.051077 7.944769 6.731773 27 C 8.715137 9.626728 9.389010 8.169860 7.082025 28 C 10.098544 11.010792 10.749378 9.508545 8.444382 29 C 10.856265 11.868246 11.733483 10.547283 9.401769 30 C 10.335022 11.446577 11.474314 10.382467 9.148608 31 C 8.979821 10.114775 10.203107 9.163150 7.898189 32 H 7.841783 8.290654 8.035546 7.286091 6.779521 33 H 9.094825 10.055938 10.113128 9.207960 8.153768 34 H 5.126623 6.019095 5.867296 4.751572 3.563639 35 H 6.803733 8.074425 8.405833 7.547953 6.172325 36 H 2.933479 4.253048 5.274655 5.284441 4.287802 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269428 9.066397 8.697490 7.426867 6.440304 42 H 11.933859 12.934979 12.771598 11.564904 10.440981 43 H 11.062541 12.226336 12.337342 11.291453 10.024927 44 H 7.106638 8.266946 8.584623 7.808188 6.570886 45 H 5.425566 6.531675 6.839294 6.122491 4.929070 46 H 6.445981 7.431451 7.308700 6.148422 4.918930 47 H 6.776863 7.930188 8.081772 7.112758 5.802174 48 H 7.834089 8.936220 8.936433 7.821882 6.539999 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665725 6.508012 7.280132 7.282969 33 H 3.139214 3.621657 4.036799 4.063073 3.627594 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302252 8.319307 9.606205 10.030535 9.211746 37 H 8.342878 9.153827 10.523867 11.167555 10.521958 38 H 10.066861 10.649184 12.035362 12.863329 12.395625 39 H 8.171916 8.212960 9.498123 10.629523 10.606120 40 H 5.914426 6.148801 7.488486 8.494829 8.333470 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655697 4.738552 5.443709 5.226122 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133146 4.160087 0.000000 34 H 4.437306 4.951188 4.913306 0.000000 35 H 2.828815 7.122950 4.811883 3.496324 0.000000 36 H 7.851829 8.679531 8.565704 5.249570 5.203899 37 H 9.143899 8.289904 9.273572 5.652624 6.815310 38 H 11.048044 9.038309 10.897414 7.041292 8.943657 39 H 9.463331 7.351713 9.479868 5.038531 8.087412 40 H 7.142096 6.430533 7.563356 2.781896 5.629953 41 H 3.369128 5.308150 4.159714 3.167093 4.521331 42 H 3.390762 8.069720 4.830278 6.932728 6.061381 43 H 2.135737 8.075733 4.155192 6.558952 4.571771 44 H 2.797206 5.152398 2.705774 3.635796 2.575764 45 H 4.102273 4.582243 3.800278 2.549822 3.015034 46 H 4.249164 7.395453 6.230510 2.672554 3.062344 47 H 4.431903 8.581360 6.845219 3.908533 2.517635 48 H 3.069275 7.893233 5.738725 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316983 0.000000 38 H 4.715537 2.459456 0.000000 39 H 6.298279 4.957898 4.302202 0.000000 40 H 4.757944 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819071 10.110473 7.368316 5.462777 42 H 11.093416 12.250853 13.935302 11.606014 9.513819 43 H 9.719742 11.166003 13.144033 11.567558 9.251556 44 H 6.045242 7.113555 9.073847 8.325062 6.127962 45 H 4.822889 5.519172 7.348683 6.698168 4.618192 46 H 5.815415 6.883755 8.458290 6.373335 4.036072 47 H 5.374413 6.967086 8.861965 7.529200 5.141344 48 H 6.704214 8.114517 9.926685 8.087050 5.700447 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399377 6.061010 4.768274 4.400704 47 H 4.899460 6.879768 5.990691 4.923652 4.818292 48 H 3.557226 5.138037 4.550291 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821806761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000020 -0.000010 0.000014 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3619 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1103 310. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 -0.000000929 -0.000000780 2 9 0.000000017 -0.000000175 -0.000000221 3 9 0.000000997 0.000001261 0.000000514 4 8 0.000000205 0.000000255 0.000000105 5 7 -0.000000085 -0.000000318 -0.000000168 6 7 -0.000001057 0.000001085 0.000001513 7 7 -0.000000594 0.000000437 0.000000666 8 7 0.000000030 -0.000000342 -0.000000163 9 7 -0.000000263 -0.000000126 0.000000178 10 6 -0.000000800 0.000000232 0.000000786 11 6 -0.000001063 0.000001225 0.000001480 12 6 -0.000000360 -0.000000377 0.000000051 13 6 0.000000053 0.000000182 -0.000000003 14 6 0.000000193 -0.000000393 -0.000000394 15 6 0.000000812 -0.000000123 -0.000000551 16 6 0.000000219 -0.000000463 -0.000000500 17 6 -0.000000148 -0.000000983 -0.000000719 18 6 -0.000000066 -0.000000653 -0.000000505 19 6 -0.000000339 -0.000000126 -0.000000072 20 6 -0.000000159 -0.000000499 -0.000000381 21 6 -0.000000465 -0.000000720 -0.000000518 22 6 -0.000000414 -0.000000677 -0.000000227 23 6 -0.000000285 -0.000000268 -0.000000123 24 6 0.000000026 -0.000000034 -0.000000080 25 6 0.000000009 -0.000000124 -0.000000090 26 6 0.000000304 0.000000268 0.000000129 27 6 0.000000545 0.000000715 0.000000280 28 6 0.000000666 0.000000901 0.000000464 29 6 0.000000647 0.000000763 0.000000250 30 6 0.000000403 0.000000392 0.000000062 31 6 0.000000232 0.000000140 0.000000065 32 1 -0.000000948 0.000000773 0.000001198 33 1 -0.000000573 0.000000434 0.000000725 34 1 0.000000099 0.000000228 0.000000039 35 1 0.000000180 -0.000000444 -0.000000460 36 1 -0.000000383 -0.000001240 -0.000000847 37 1 -0.000000626 -0.000001032 -0.000000509 38 1 -0.000000691 -0.000000832 -0.000000322 39 1 0.000000183 0.000000243 0.000000113 40 1 0.000000263 0.000000034 -0.000000068 41 1 0.000000598 0.000000825 0.000000350 42 1 0.000000784 0.000000932 0.000000342 43 1 0.000000353 0.000000246 -0.000000003 44 1 -0.000000425 -0.000000192 0.000000105 45 1 -0.000000492 -0.000000199 0.000000086 46 1 0.000000853 0.000000058 -0.000000462 47 1 0.000000861 -0.000000376 -0.000000831 48 1 0.000000904 0.000000016 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000081 Search for a local minimum. Step number 104 out of a maximum of 270 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 5 6 7 8 9 10 11 12 13 14 15 104 DE= -2.00D-11 DEPred=-4.11D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00243 0.00270 0.00309 0.00341 0.00763 Eigenvalues --- 0.00962 0.01111 0.01309 0.01462 0.01621 Eigenvalues --- 0.01797 0.01879 0.02010 0.02053 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02183 Eigenvalues --- 0.02192 0.02203 0.02205 0.02228 0.02232 Eigenvalues --- 0.02240 0.02255 0.02264 0.02293 0.02363 Eigenvalues --- 0.02463 0.02485 0.03097 0.03174 0.04152 Eigenvalues --- 0.04331 0.04612 0.04861 0.05107 0.05410 Eigenvalues --- 0.05524 0.05617 0.05986 0.06496 0.06593 Eigenvalues --- 0.07138 0.08236 0.08447 0.09494 0.12717 Eigenvalues --- 0.14947 0.15388 0.15791 0.15918 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16025 0.16214 0.16900 0.18011 Eigenvalues --- 0.19018 0.19192 0.20694 0.21789 0.22047 Eigenvalues --- 0.22497 0.22980 0.23254 0.23487 0.23690 Eigenvalues --- 0.24048 0.24573 0.24805 0.24973 0.24996 Eigenvalues --- 0.25021 0.25171 0.25771 0.25853 0.26423 Eigenvalues --- 0.27241 0.28957 0.29372 0.29920 0.30174 Eigenvalues --- 0.32201 0.33500 0.34167 0.34443 0.34495 Eigenvalues --- 0.34586 0.34706 0.34777 0.34810 0.35363 Eigenvalues --- 0.35416 0.35436 0.35468 0.35475 0.35598 Eigenvalues --- 0.35669 0.35949 0.35966 0.36240 0.36551 Eigenvalues --- 0.38091 0.39798 0.41302 0.42356 0.42383 Eigenvalues --- 0.42966 0.43202 0.45407 0.45598 0.46153 Eigenvalues --- 0.46666 0.46805 0.46889 0.47230 0.47680 Eigenvalues --- 0.47876 0.48113 0.49320 0.51315 0.52238 Eigenvalues --- 0.52708 0.53448 0.54108 0.56056 0.59087 Eigenvalues --- 0.63640 0.66272 1.26977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.77400254D-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= 2.42722175D-03 Quartic linear search produced a step of -0.28437. Iteration 1 RMS(Cart)= 0.00001640 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 3.28720 0.00000 -0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 0.00000 -0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 -0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 -0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 0.00000 -0.00000 2.64997 R38 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 -0.00000 0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 -0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 -0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 -0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 -0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 -0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 -0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 -0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 -0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 0.00000 -0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 -0.00000 0.00000 0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 0.00000 0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 -0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 -0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 -0.00000 0.00000 0.00000 2.11643 A49 2.09312 0.00000 -0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 -0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 -0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 -0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 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-0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 -0.00000 -0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12071 -0.00000 -0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 -0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 -0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 0.00000 0.00000 -0.00000 -0.00000 3.11733 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 -0.00000 0.00000 -0.00001 -0.00001 1.23065 D6 -0.87694 0.00000 0.00000 -0.00001 -0.00000 -0.87695 D7 -2.97333 -0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00298 -0.00000 -0.00000 -0.00001 -0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.161636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975967 6.687835 2 9 0 -2.023073 10.801312 2.789513 3 9 0 2.366679 9.389048 -0.064356 4 8 0 1.086726 8.436989 4.451642 5 7 0 1.114474 11.198075 5.101787 6 7 0 2.091498 10.926232 5.992997 7 7 0 2.730210 12.591037 4.598069 8 7 0 -0.482873 7.381292 6.490174 9 7 0 3.758080 4.204120 11.986494 10 6 0 3.034045 11.786225 5.648961 11 6 0 1.514399 12.187880 4.279503 12 6 0 -0.113713 10.439112 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347735 8.334939 4.370523 15 6 0 -1.352043 7.106941 3.450615 16 6 0 -1.466693 7.890385 5.802420 17 6 0 -2.180347 7.281634 8.048481 18 6 0 -0.859630 7.036330 7.770415 19 6 0 2.978133 4.688864 11.273375 20 6 0 0.127338 6.443668 8.683991 21 6 0 -0.105091 6.381579 10.065753 22 6 0 0.823494 5.805728 10.917167 23 6 0 2.016632 5.283164 10.397748 24 6 0 2.264242 5.348903 9.020070 25 6 0 1.326478 5.924127 8.176603 26 6 0 0.056268 9.652056 2.717139 27 6 0 1.174312 9.306642 1.956444 28 6 0 1.280406 9.737404 0.642399 29 6 0 0.304996 10.513588 0.034950 30 6 0 -0.814913 10.866133 0.781476 31 6 0 -0.918332 10.434429 2.093902 32 1 0 3.973748 11.838080 6.181996 33 1 0 0.894724 12.578364 3.484236 34 1 0 0.938635 8.021951 5.322107 35 1 0 -2.212218 8.961761 4.133342 36 1 0 -2.730399 7.073632 8.954857 37 1 0 -1.012246 6.804121 10.485759 38 1 0 0.637288 5.764817 11.985026 39 1 0 3.188330 4.946638 8.618765 40 1 0 1.513948 5.969551 7.109694 41 1 0 1.956505 8.704826 2.401816 42 1 0 0.423444 10.832037 -0.994594 43 1 0 -1.610087 11.470835 0.359339 44 1 0 -0.937207 11.094420 4.812066 45 1 0 -0.271814 10.114799 6.132280 46 1 0 -0.462540 6.499243 3.630765 47 1 0 -2.238540 6.494188 3.634463 48 1 0 -1.357622 7.412362 2.401445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647763 4.245415 4.789461 0.000000 5 N 5.432455 3.917682 5.615126 2.836733 0.000000 6 N 5.892388 5.216091 6.255412 3.095427 1.350085 7 N 7.619857 5.391446 5.667724 4.469742 2.191957 8 N 2.556675 5.269122 7.423805 2.780961 4.364283 9 N 9.351799 12.709411 13.192515 9.045844 10.163820 10 C 7.179455 5.892447 6.231679 4.054997 2.080882 11 C 6.601096 4.081219 5.237266 3.779116 1.347518 12 C 4.085582 3.020718 5.826394 2.423344 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437949 3.846397 15 C 3.718244 3.812573 5.602849 2.952741 5.054449 16 C 1.739513 4.226188 7.166575 2.939953 4.253719 17 C 1.715735 6.330057 9.535972 4.994583 5.905706 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590945 12.288602 8.010112 9.161417 20 C 3.984201 7.639254 9.498605 4.775619 6.034154 21 C 4.702319 8.726762 10.852356 6.096177 7.023314 22 C 6.076496 9.955781 11.653989 6.985402 7.936040 23 C 6.767349 10.230074 11.244396 6.794668 7.990449 24 C 6.296806 9.323609 9.942840 5.638560 7.133564 25 C 4.981338 8.001698 9.000061 4.499699 6.108516 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643857 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695448 29 C 7.833950 3.618052 2.350530 4.942725 5.176545 30 C 6.917096 2.344368 3.608288 4.794485 4.743185 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954261 6.967474 6.899083 4.785022 3.122804 33 H 6.805587 3.486272 4.993085 4.257197 2.137746 34 H 4.132654 4.786501 5.737792 0.975652 3.188609 35 H 2.838791 2.285958 6.226519 3.355552 4.123817 36 H 2.450924 7.239294 10.615439 6.058723 6.829365 37 H 4.426879 8.731066 11.375584 6.594126 7.267526 38 H 6.775035 10.816712 12.700923 8.005896 8.782197 39 H 7.122250 9.768117 9.788090 5.827881 7.466625 40 H 4.922786 7.383793 7.992940 3.651850 5.615045 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146330 43 H 7.354621 2.554323 4.508660 5.764023 5.476170 44 H 4.164283 2.314247 6.132165 3.359784 2.074627 45 H 3.481087 3.835662 6.773970 2.735913 2.038921 46 H 4.215624 4.653038 5.478081 2.613221 5.170097 47 H 3.470088 4.394506 6.577957 3.936960 5.960059 48 H 4.611226 3.475400 4.884453 3.350822 5.266378 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158945 11.224335 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908424 0.000000 11 C 2.204736 1.319930 5.655037 11.321318 2.084722 12 C 2.427757 3.601762 3.378371 10.062867 3.467303 13 C 3.305712 4.411513 2.978562 10.030038 4.294134 14 C 4.601689 5.898795 2.479990 10.056641 5.722392 15 C 5.736607 6.932297 3.173270 10.363443 6.779837 16 C 4.681176 6.415652 1.303872 8.895480 5.954642 17 C 5.979696 8.013032 2.306442 7.761698 7.296501 18 C 5.196124 7.335223 1.378391 6.864399 6.497905 19 C 8.220296 10.347246 6.488971 1.162684 9.055920 20 C 5.585047 7.826867 2.462587 5.394848 6.797299 21 C 6.485847 8.745963 3.731878 4.832666 7.653262 22 C 7.216290 9.466097 4.877219 3.510044 8.270845 23 C 7.159026 9.356841 5.091051 2.592507 8.116398 24 C 6.348197 8.498219 4.251779 3.513083 7.307263 25 C 5.511301 7.695717 2.870736 4.835946 6.608249 26 C 4.061640 4.396074 4.436533 11.371207 4.692271 27 C 4.445003 4.492911 5.196916 11.546146 4.820956 28 C 5.540765 5.088464 6.546517 12.862526 5.686701 29 C 6.233794 5.569516 7.218166 13.948927 6.370591 30 C 5.967477 5.487219 6.696536 13.814742 6.273233 31 C 4.950140 4.922770 5.370146 12.591622 5.485169 32 H 2.100013 2.149920 6.310261 9.592499 1.081600 33 H 3.233526 2.147043 6.159788 12.272536 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320571 35 H 5.083250 6.149407 3.323127 10.952241 6.148005 36 H 6.845862 8.901776 3.349730 7.715263 8.146551 37 H 6.841779 9.064175 4.071617 5.636331 8.036694 38 H 8.041103 10.273497 5.836193 3.489287 9.063527 39 H 6.622178 8.649434 4.892460 3.495360 7.458116 40 H 5.113634 7.185515 2.522719 5.651199 6.186932 41 H 4.224860 4.530428 4.941353 10.740953 4.604352 42 H 7.184546 6.300248 8.291610 14.951847 7.201564 43 H 6.762871 6.169267 7.455341 14.724574 7.046100 44 H 3.255140 3.966813 4.099973 10.999744 4.117017 45 H 2.502612 4.183026 2.764903 9.243808 3.735769 46 H 5.630407 6.945450 2.992431 9.638435 6.652173 47 H 6.629851 7.923925 3.467623 10.533769 7.737184 48 H 6.094502 6.953719 4.181370 11.328565 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379267 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447445 2.969354 2.523793 1.504031 2.481515 17 C 7.206081 4.787695 4.820753 3.915363 4.675145 18 C 6.660402 4.388100 4.276860 3.672043 4.348348 19 C 10.358185 8.983872 8.944991 8.925041 9.262456 20 C 7.370172 5.371395 5.292236 4.935459 5.478753 21 C 8.355631 6.411074 6.535336 6.147799 6.770605 22 C 9.234057 7.494133 7.604144 7.346407 7.885145 23 C 9.239062 7.691973 7.643401 7.547168 7.933271 24 C 8.355050 6.849502 6.613082 6.601597 6.869283 25 C 7.379520 5.649074 5.356430 5.239244 5.559540 26 C 3.316253 2.517183 1.524913 2.537657 2.999822 27 C 3.716691 3.582794 2.533334 3.623907 3.667928 28 C 4.391823 4.724888 3.809145 4.772100 4.662102 29 C 4.720396 5.084928 4.352898 5.125936 5.100763 30 C 4.405554 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221414 6.623565 7.629428 33 H 1.081168 2.865433 3.577866 4.880654 5.914859 34 H 4.332839 2.645472 1.924003 2.496189 3.096277 35 H 4.931215 2.743120 2.169646 1.093842 2.155545 36 H 8.126055 5.746087 5.880043 4.951643 5.674298 37 H 8.595721 6.557797 6.822913 6.312849 7.049852 38 H 10.069764 8.353934 8.565229 8.278073 8.865377 39 H 8.606209 7.310126 6.956993 7.078420 7.210525 40 H 6.832101 5.163026 4.640583 4.613822 4.785021 41 H 3.981562 3.819016 2.722644 3.864017 3.820956 42 H 5.553791 6.132875 5.436723 6.177140 6.065359 43 H 5.064015 5.079077 4.700319 5.098261 5.354077 44 H 2.736723 1.091636 2.188439 2.824576 4.233866 45 H 3.304695 1.091569 2.178221 2.725674 4.171982 46 H 6.057206 4.220067 2.781305 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880577 4.242861 2.829182 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802349 24 C 5.543670 4.943057 3.763990 2.454114 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314055 6.775111 27 C 4.875677 7.243432 6.564563 10.553807 7.385978 28 C 6.130567 8.535670 7.917333 11.890655 8.766155 29 C 6.579042 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104712 31 C 4.530559 6.854911 6.616141 11.508982 7.774887 32 H 6.732516 7.881488 6.995814 8.833158 7.081986 33 H 5.738242 7.638308 7.222411 11.280757 8.078418 34 H 2.456341 4.208234 3.193652 7.119453 3.801506 35 H 2.118838 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829094 2.744595 2.729525 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186007 5.882187 4.633841 2.675366 3.408082 40 H 3.779258 4.031216 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057947 9.637378 13.955933 10.631109 43 H 6.516696 8.774823 8.669029 13.644159 9.878810 44 H 3.395143 5.153360 5.022543 9.905026 6.144473 45 H 2.546480 3.916778 3.536380 8.150692 4.488625 46 H 2.767614 4.804084 4.193191 8.574683 5.087843 47 H 2.691683 4.484085 4.393337 9.424747 5.576529 48 H 3.436137 5.708151 5.405112 10.243405 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045134 9.089737 9.051077 7.944760 6.731763 27 C 8.715145 9.626735 9.389009 8.169851 7.082015 28 C 10.098552 11.010799 10.749377 9.508535 8.444373 29 C 10.856273 11.868253 11.733482 10.547274 9.401760 30 C 10.335031 11.446585 11.474313 10.382459 9.148600 31 C 8.979831 10.114783 10.203107 9.163141 7.898180 32 H 7.841805 8.290671 8.035533 7.286048 6.779479 33 H 9.094841 10.055950 10.113123 9.207939 8.153747 34 H 5.126632 6.019103 5.867296 4.751563 3.563627 35 H 6.803736 8.074427 8.405833 7.547950 6.172321 36 H 2.933474 4.253046 5.274658 5.284447 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269437 9.066404 8.697489 7.426857 6.440294 42 H 11.933868 12.934987 12.771597 11.564895 10.440973 43 H 11.062550 12.226344 12.337342 11.291445 10.024919 44 H 7.106653 8.266957 8.584620 7.808171 6.570868 45 H 5.425581 6.531687 6.839290 6.122473 4.929049 46 H 6.445983 7.431454 7.308707 6.148434 4.918942 47 H 6.776857 7.930184 8.081776 7.112770 5.802186 48 H 7.834090 8.936222 8.936438 7.821890 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665713 6.508000 7.280123 7.282964 33 H 3.139223 3.621668 4.036810 4.063084 3.627603 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998673 5.053845 4.100500 36 H 7.302253 8.319307 9.606206 10.030536 9.211748 37 H 8.342895 9.153844 10.523884 11.167572 10.521976 38 H 10.066873 10.649196 12.035374 12.863342 12.395638 39 H 8.171900 8.212943 9.498106 10.629507 10.606105 40 H 5.914407 6.148781 7.488468 8.494812 8.333453 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461930 4.492438 5.717570 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443708 5.226121 47 H 4.009958 4.730032 5.643924 5.965035 5.411113 48 H 2.667392 3.193276 3.931826 4.240542 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528032 0.000000 33 H 3.133155 4.160086 0.000000 34 H 4.437306 4.951178 4.913308 0.000000 35 H 2.828817 7.122947 4.811886 3.496323 0.000000 36 H 7.851830 8.679534 8.565704 5.249570 5.203897 37 H 9.143917 8.289949 9.273604 5.652640 6.815316 38 H 11.048057 9.038343 10.897437 7.041303 8.943661 39 H 9.463316 7.351646 9.479834 5.038515 8.087407 40 H 7.142079 6.430464 7.563319 2.781869 5.629947 41 H 3.369128 5.308136 4.159724 3.167093 4.521333 42 H 3.390762 8.069710 4.830288 6.932728 6.061385 43 H 2.135737 8.075730 4.155199 6.558952 4.571774 44 H 2.797206 5.152399 2.705771 3.635793 2.575763 45 H 4.102273 4.582245 3.800277 2.549819 3.015032 46 H 4.249162 7.395445 6.230517 2.672559 3.062344 47 H 4.431904 8.581354 6.845225 3.908535 2.517636 48 H 3.069275 7.893229 5.738735 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316969 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298286 4.957897 4.302202 0.000000 40 H 4.757952 4.298370 4.957753 2.475318 0.000000 41 H 8.220109 8.819087 10.110484 7.368298 5.462755 42 H 11.093417 12.250870 13.935314 11.605998 9.513803 43 H 9.719744 11.166021 13.144046 11.567544 9.251541 44 H 6.045245 7.113585 9.073867 8.325036 6.127931 45 H 4.822890 5.519203 7.348703 6.698141 4.618156 46 H 5.815416 6.883754 8.458291 6.373349 4.036091 47 H 5.374409 6.967074 8.861957 7.529216 5.141366 48 H 6.704212 8.114516 9.926686 8.087060 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399376 6.061008 4.768274 4.400705 47 H 4.899463 6.879772 5.990693 4.923652 4.818291 48 H 3.557232 5.138041 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822902870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000005 0.000007 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2510. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3168 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2949 2785. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 -0.000000988 -0.000000743 2 9 0.000000018 -0.000000219 -0.000000164 3 9 0.000000909 0.000001279 0.000000573 4 8 0.000000246 0.000000415 0.000000155 5 7 -0.000000881 0.000000555 0.000000922 6 7 -0.000000509 -0.000000104 0.000000173 7 7 -0.000000952 0.000000887 0.000001327 8 7 0.000000257 -0.000000344 -0.000000509 9 7 -0.000000359 -0.000000051 0.000000064 10 6 -0.000000833 0.000000911 0.000001198 11 6 -0.000000276 -0.000000006 0.000000333 12 6 -0.000000462 0.000000171 0.000000296 13 6 0.000000237 0.000000043 0.000000011 14 6 0.000000177 -0.000000265 -0.000000349 15 6 0.000000790 -0.000000096 -0.000000561 16 6 -0.000000196 -0.000000371 -0.000000499 17 6 -0.000000497 -0.000001002 -0.000000687 18 6 -0.000000258 -0.000000515 -0.000000451 19 6 -0.000000396 -0.000000112 -0.000000087 20 6 -0.000000195 -0.000000538 -0.000000186 21 6 -0.000000396 -0.000000719 -0.000000113 22 6 -0.000000361 -0.000000720 -0.000000332 23 6 -0.000000267 -0.000000280 -0.000000029 24 6 0.000000108 -0.000000092 0.000000160 25 6 0.000000214 -0.000000298 -0.000000267 26 6 0.000000228 0.000000379 0.000000118 27 6 0.000000551 0.000000699 0.000000261 28 6 0.000000809 0.000000885 0.000000299 29 6 0.000000584 0.000000772 0.000000316 30 6 0.000000418 0.000000381 0.000000068 31 6 0.000000237 0.000000174 -0.000000002 32 1 -0.000000969 0.000000791 0.000001242 33 1 -0.000000588 0.000000374 0.000000666 34 1 0.000000187 0.000000088 0.000000089 35 1 0.000000165 -0.000000495 -0.000000477 36 1 -0.000000344 -0.000001266 -0.000000860 37 1 -0.000000622 -0.000000996 -0.000000565 38 1 -0.000000694 -0.000000815 -0.000000391 39 1 0.000000187 0.000000248 0.000000068 40 1 0.000000264 0.000000075 -0.000000210 41 1 0.000000610 0.000000803 0.000000377 42 1 0.000000797 0.000000924 0.000000338 43 1 0.000000364 0.000000235 0.000000011 44 1 -0.000000530 -0.000000250 0.000000104 45 1 -0.000000542 -0.000000277 0.000000092 46 1 0.000000891 0.000000043 -0.000000440 47 1 0.000000888 -0.000000346 -0.000000827 48 1 0.000000917 0.000000033 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001327 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000068 Search for a local minimum. Step number 105 out of a maximum of 270 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 6 7 8 9 10 11 12 13 14 15 105 DE= 3.64D-11 DEPred=-1.16D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00248 0.00287 0.00309 0.00344 0.00770 Eigenvalues --- 0.00963 0.01115 0.01334 0.01464 0.01623 Eigenvalues --- 0.01797 0.01879 0.02009 0.02053 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02205 0.02228 0.02231 Eigenvalues --- 0.02242 0.02255 0.02264 0.02293 0.02366 Eigenvalues --- 0.02475 0.02485 0.03108 0.03240 0.04154 Eigenvalues --- 0.04365 0.04608 0.04858 0.05107 0.05407 Eigenvalues --- 0.05509 0.05617 0.05987 0.06493 0.06577 Eigenvalues --- 0.07114 0.08248 0.08479 0.09538 0.12719 Eigenvalues --- 0.14603 0.15490 0.15797 0.15927 0.15996 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16011 Eigenvalues --- 0.16015 0.16026 0.16204 0.16796 0.18035 Eigenvalues --- 0.19021 0.19300 0.20720 0.21955 0.22051 Eigenvalues --- 0.22494 0.22981 0.23226 0.23500 0.23667 Eigenvalues --- 0.24070 0.24588 0.24807 0.24988 0.24997 Eigenvalues --- 0.25023 0.25231 0.25786 0.25859 0.26596 Eigenvalues --- 0.27261 0.28941 0.29370 0.29882 0.30191 Eigenvalues --- 0.32231 0.33493 0.34156 0.34435 0.34483 Eigenvalues --- 0.34588 0.34703 0.34774 0.34820 0.35363 Eigenvalues --- 0.35418 0.35442 0.35469 0.35479 0.35602 Eigenvalues --- 0.35668 0.35950 0.35967 0.36251 0.36567 Eigenvalues --- 0.38178 0.39785 0.41265 0.42352 0.42390 Eigenvalues --- 0.42992 0.43279 0.45406 0.45684 0.46216 Eigenvalues --- 0.46640 0.46805 0.46874 0.47230 0.47658 Eigenvalues --- 0.47874 0.48114 0.49322 0.51255 0.52282 Eigenvalues --- 0.52754 0.53435 0.54102 0.56119 0.59116 Eigenvalues --- 0.63611 0.66270 1.26904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.05733667D-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= 2.48328626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003549 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.596324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975978 6.687837 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366689 9.389062 -0.064350 4 8 0 1.086731 8.437000 4.451647 5 7 0 1.114460 11.198085 5.101790 6 7 0 2.091480 10.926249 5.993006 7 7 0 2.730188 12.591059 4.598081 8 7 0 -0.482870 7.381284 6.490169 9 7 0 3.758071 4.204094 11.986487 10 6 0 3.034021 11.786253 5.648978 11 6 0 1.514385 12.187888 4.279504 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334932 4.370519 15 6 0 -1.352024 7.106933 3.450613 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180340 7.281645 8.048483 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978126 4.688843 11.273369 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105060 6.381634 10.065758 22 6 0 0.823522 5.805776 10.917171 23 6 0 2.016628 5.283149 10.397743 24 6 0 2.264211 5.348830 9.020058 25 6 0 1.326451 5.924061 8.176591 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973719 11.838118 6.182021 33 1 0 0.894713 12.578363 3.484230 34 1 0 0.938639 8.021955 5.322109 35 1 0 -2.212216 8.961748 4.133333 36 1 0 -2.730389 7.073646 8.954861 37 1 0 -1.012189 6.804227 10.485767 38 1 0 0.637339 5.764910 11.985036 39 1 0 3.188275 4.946517 8.618747 40 1 0 1.513899 5.969443 7.109676 41 1 0 1.956513 8.704839 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470825 0.359334 44 1 0 -0.937220 11.094416 4.812063 45 1 0 -0.271825 10.114800 6.132279 46 1 0 -0.462519 6.499240 3.630770 47 1 0 -2.238519 6.494175 3.634456 48 1 0 -1.357597 7.412352 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432437 3.917682 5.615127 2.836732 0.000000 6 N 5.892369 5.216091 6.255417 3.095428 1.350085 7 N 7.619838 5.391448 5.667732 4.469743 2.191958 8 N 2.556675 5.269122 7.423805 2.780963 4.364290 9 N 9.351797 12.709416 13.192518 9.045848 10.163840 10 C 7.179436 5.892449 6.231691 4.055001 2.080883 11 C 6.601079 4.081220 5.237262 3.779111 1.347518 12 C 4.085565 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330050 9.535972 4.994580 5.905693 18 C 2.544208 6.351224 8.793632 4.094433 5.323415 19 C 8.192198 11.590949 12.288605 8.010116 9.161434 20 C 3.984200 7.639254 9.498604 4.775619 6.034158 21 C 4.702320 8.726745 10.852339 6.096158 7.023276 22 C 6.076496 9.955768 11.653974 6.985386 7.936012 23 C 6.767347 10.230077 11.244397 6.794670 7.990463 24 C 6.296803 9.323628 9.942859 5.638584 7.133619 25 C 4.981335 8.001717 9.000081 4.499726 6.108573 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954240 6.967476 6.899100 4.785029 3.122805 33 H 6.805572 3.486272 4.993072 4.257189 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829349 37 H 4.426882 8.731031 11.375552 6.594090 7.267450 38 H 6.775037 10.816690 12.700899 8.005870 8.782146 39 H 7.122246 9.768149 9.788125 5.827922 7.466713 40 H 4.922781 7.383828 7.992978 3.651907 5.615145 41 H 6.564184 4.514709 2.591989 2.242776 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354614 2.554323 4.508660 5.764023 5.476171 44 H 4.164265 2.314246 6.132166 3.359784 2.074628 45 H 3.481067 3.835661 6.773970 2.735912 2.038921 46 H 4.215634 4.653042 5.478084 2.613222 5.170097 47 H 3.470108 4.394506 6.577954 3.936961 5.960059 48 H 4.611237 3.475404 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158969 11.224360 7.634765 0.000000 10 C 1.321493 1.358091 5.699112 9.908451 0.000000 11 C 2.204736 1.319930 5.655043 11.321338 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294138 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173262 10.363430 6.779840 16 C 4.681174 6.415651 1.303872 8.895479 5.954641 17 C 5.979680 8.013017 2.306443 7.761696 7.296484 18 C 5.196120 7.335220 1.378391 6.864398 6.497902 19 C 8.220317 10.347268 6.488970 1.162683 9.055945 20 C 5.585051 7.826871 2.462587 5.394847 6.797303 21 C 6.485802 8.745918 3.731873 4.832666 7.653214 22 C 7.216257 9.466062 4.877216 3.510043 8.270808 23 C 7.159043 9.356858 5.091051 2.592506 8.116417 24 C 6.348266 8.498287 4.251783 3.513082 7.307339 25 C 5.511370 7.695783 2.870742 4.835946 6.608322 26 C 4.061642 4.396078 4.436534 11.371211 4.692277 27 C 4.445007 4.492916 5.196916 11.546149 4.820965 28 C 5.540769 5.088471 6.546516 12.862529 5.686711 29 C 6.233797 5.569522 7.218166 13.948931 6.370599 30 C 5.967479 5.487224 6.696536 13.814746 6.273239 31 C 4.950141 4.922774 5.370147 12.591627 5.485173 32 H 2.100013 2.149920 6.310270 9.592531 1.081600 33 H 3.233525 2.147043 6.159791 12.272554 3.144870 34 H 3.195946 4.960905 1.948207 8.181638 4.320580 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845843 8.901757 3.349730 7.715258 8.146530 37 H 6.841691 9.064086 4.071607 5.636332 8.036599 38 H 8.041043 10.273432 5.836188 3.489286 9.063458 39 H 6.622286 8.649544 4.892467 3.495359 7.458238 40 H 5.113754 7.185629 2.522730 5.651199 6.187058 41 H 4.224865 4.530434 4.941353 10.740956 4.604363 42 H 7.184550 6.300255 8.291610 14.951850 7.201573 43 H 6.762872 6.169272 7.455341 14.724579 7.046105 44 H 3.255140 3.966814 4.099979 10.999758 4.117016 45 H 2.502610 4.183025 2.764912 9.243823 3.735766 46 H 5.630407 6.945454 2.992420 9.638417 6.652177 47 H 6.629852 7.923927 3.467616 10.533755 7.737187 48 H 6.094500 6.953719 4.181362 11.328550 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206068 4.787684 4.820748 3.915364 4.675151 18 C 6.660399 4.388097 4.276858 3.672042 4.348346 19 C 10.358203 8.983884 8.944996 8.925040 9.262444 20 C 7.370175 5.371399 5.292237 4.935458 5.478747 21 C 8.355592 6.411045 6.535318 6.147792 6.770607 22 C 9.234028 7.494113 7.604130 7.346401 7.885144 23 C 9.239076 7.691983 7.643404 7.547166 7.933260 24 C 8.355106 6.849543 6.613105 6.601600 6.869264 25 C 7.379576 5.649118 5.356455 5.239249 5.559522 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667927 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084928 4.352898 5.125936 5.100763 30 C 4.405552 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113914 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221419 6.623569 7.629432 33 H 1.081168 2.865434 3.577861 4.880651 5.914854 34 H 4.332840 2.645476 1.924004 2.496189 3.096271 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126041 5.746074 5.880038 4.951644 5.674305 37 H 8.595643 6.557737 6.822876 6.312837 7.049859 38 H 10.069710 8.353897 8.565205 8.278065 8.865379 39 H 8.606300 7.310190 6.957030 7.078427 7.210500 40 H 6.832198 5.163102 4.640631 4.613831 4.784991 41 H 3.981557 3.819017 2.722644 3.864017 3.820954 42 H 5.553789 6.132875 5.436723 6.177139 6.065359 43 H 5.064015 5.079076 4.700319 5.098261 5.354079 44 H 2.736726 1.091636 2.188439 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030875 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943052 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553810 7.385978 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579040 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217198 7.969606 12.752485 9.104712 31 C 4.530558 6.854907 6.616138 11.508986 7.774887 32 H 6.732516 7.881470 6.995811 8.833186 7.081991 33 H 5.738239 7.638297 7.222408 11.280772 8.078420 34 H 2.456341 4.208231 3.193651 7.119455 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702871 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744605 2.729523 4.584515 2.162161 38 H 6.867993 5.073090 4.649780 2.672765 3.408477 39 H 6.186012 5.882181 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791643 6.922746 42 H 7.643646 10.057945 9.637376 13.955936 10.631109 43 H 6.516694 8.774818 8.669027 13.644163 9.878810 44 H 3.395141 5.153348 5.022541 9.905039 6.144477 45 H 2.546478 3.916764 3.536377 8.150705 4.488629 46 H 2.767613 4.804087 4.193185 8.574666 5.087833 47 H 2.691685 4.484098 4.393338 9.424734 5.576525 48 H 3.436137 5.708157 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089723 9.051079 7.944781 6.731785 27 C 8.715127 9.626721 9.389011 8.169872 7.082037 28 C 10.098535 11.010785 10.749379 9.508555 8.444393 29 C 10.856256 11.868239 11.733485 10.547294 9.401779 30 C 10.335014 11.446571 11.474316 10.382478 9.148619 31 C 8.979813 10.114769 10.203110 9.163161 7.898200 32 H 7.841752 8.290629 8.035555 7.286133 6.779558 33 H 9.094807 10.055924 10.113135 9.207988 8.153796 34 H 5.126614 6.019088 5.867298 4.751585 3.563654 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933484 4.253050 5.274653 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269419 9.066389 8.697491 7.426879 6.440316 42 H 11.933851 12.934973 12.771599 11.564914 10.440991 43 H 11.062533 12.226331 12.337345 11.291464 10.024938 44 H 7.106625 8.266939 8.584630 7.808210 6.570908 45 H 5.425550 6.531666 6.839302 6.122517 4.929096 46 H 6.445981 7.431449 7.308692 6.148408 4.918916 47 H 6.776869 7.930191 8.081765 7.112742 5.802158 48 H 7.834089 8.936218 8.936427 7.821872 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665726 6.508013 7.280135 7.282972 33 H 3.139215 3.621656 4.036799 4.063075 3.627597 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342860 9.153810 10.523851 11.167539 10.521942 38 H 10.066849 10.649171 12.035350 12.863317 12.395614 39 H 8.171936 8.212979 9.498141 10.629541 10.606138 40 H 5.914449 6.148824 7.488507 8.494849 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323270 3.655701 4.738556 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931823 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437307 4.951188 4.913306 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679510 8.565692 5.249567 5.203898 37 H 9.143882 8.289847 9.273534 5.652607 6.815304 38 H 11.048033 9.038266 10.897388 7.041280 8.943654 39 H 9.463350 7.351784 9.479914 5.038552 8.087417 40 H 7.142116 6.430600 7.563403 2.781929 5.629958 41 H 3.369128 5.308151 4.159713 3.167092 4.521331 42 H 3.390762 8.069723 4.830279 6.932728 6.061382 43 H 2.135737 8.075736 4.155196 6.558952 4.571772 44 H 2.797205 5.152398 2.705775 3.635797 2.575765 45 H 4.102273 4.582242 3.800278 2.549824 3.015034 46 H 4.249167 7.395452 6.230513 2.672551 3.062344 47 H 4.431903 8.581359 6.845221 3.908531 2.517634 48 H 3.069277 7.893232 5.738728 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110460 7.368337 5.462801 42 H 11.093415 12.250837 13.935290 11.606031 9.513838 43 H 9.719739 11.165987 13.144023 11.567576 9.251574 44 H 6.045231 7.113527 9.073831 8.325096 6.127999 45 H 4.822875 5.519138 7.348665 6.698206 4.618236 46 H 5.815421 6.883759 8.458290 6.373316 4.036050 47 H 5.374424 6.967100 8.861973 7.529176 5.141317 48 H 6.704220 8.114519 9.926685 8.087037 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818291 48 H 3.557226 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820668248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000020 0.000012 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3167 1613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000287 -0.000000931 -0.000000766 2 9 -0.000000030 -0.000000174 -0.000000169 3 9 0.000000930 0.000001273 0.000000562 4 8 0.000000191 0.000000326 0.000000178 5 7 -0.000000309 -0.000000041 0.000000388 6 7 -0.000000884 0.000000620 0.000000969 7 7 -0.000000713 0.000000586 0.000000935 8 7 0.000000023 -0.000000345 -0.000000193 9 7 -0.000000220 -0.000000135 0.000000186 10 6 -0.000000840 0.000000487 0.000000917 11 6 -0.000000877 0.000000768 0.000000968 12 6 -0.000000300 -0.000000057 0.000000137 13 6 0.000000053 -0.000000018 0.000000036 14 6 0.000000305 -0.000000206 -0.000000440 15 6 0.000000748 -0.000000153 -0.000000567 16 6 0.000000238 -0.000000562 -0.000000386 17 6 -0.000000098 -0.000001022 -0.000000696 18 6 -0.000000007 -0.000000631 -0.000000535 19 6 -0.000000422 -0.000000102 -0.000000079 20 6 -0.000000154 -0.000000503 -0.000000399 21 6 -0.000000484 -0.000000721 -0.000000555 22 6 -0.000000561 -0.000000633 -0.000000235 23 6 -0.000000093 -0.000000358 -0.000000088 24 6 0.000000004 0.000000012 -0.000000118 25 6 -0.000000061 -0.000000073 -0.000000140 26 6 0.000000353 0.000000292 0.000000086 27 6 0.000000512 0.000000703 0.000000314 28 6 0.000000732 0.000000906 0.000000345 29 6 0.000000668 0.000000738 0.000000280 30 6 0.000000387 0.000000391 0.000000094 31 6 0.000000282 0.000000146 -0.000000021 32 1 -0.000000958 0.000000765 0.000001219 33 1 -0.000000565 0.000000434 0.000000691 34 1 0.000000127 0.000000202 -0.000000013 35 1 0.000000173 -0.000000435 -0.000000463 36 1 -0.000000404 -0.000001228 -0.000000841 37 1 -0.000000634 -0.000001066 -0.000000515 38 1 -0.000000711 -0.000000862 -0.000000286 39 1 0.000000211 0.000000269 0.000000101 40 1 0.000000282 0.000000057 -0.000000024 41 1 0.000000585 0.000000829 0.000000362 42 1 0.000000791 0.000000933 0.000000337 43 1 0.000000347 0.000000251 0.000000006 44 1 -0.000000476 -0.000000213 0.000000115 45 1 -0.000000522 -0.000000234 0.000000077 46 1 0.000000874 0.000000071 -0.000000447 47 1 0.000000881 -0.000000367 -0.000000824 48 1 0.000000909 0.000000013 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000048 Search for a local minimum. Step number 106 out of a maximum of 270 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 7 8 9 10 11 12 13 14 15 106 DE= -3.14D-11 DEPred=-2.60D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00226 0.00249 0.00309 0.00332 0.00773 Eigenvalues --- 0.00962 0.01118 0.01341 0.01478 0.01624 Eigenvalues --- 0.01797 0.01879 0.02006 0.02055 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02183 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02255 0.02264 0.02293 0.02366 Eigenvalues --- 0.02467 0.02486 0.03111 0.03238 0.04154 Eigenvalues --- 0.04367 0.04613 0.04856 0.05109 0.05414 Eigenvalues --- 0.05521 0.05617 0.05984 0.06495 0.06598 Eigenvalues --- 0.07137 0.08242 0.08485 0.09540 0.12739 Eigenvalues --- 0.14946 0.15530 0.15808 0.15926 0.15997 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16011 Eigenvalues --- 0.16015 0.16025 0.16204 0.16917 0.18045 Eigenvalues --- 0.19020 0.19299 0.20704 0.22025 0.22060 Eigenvalues --- 0.22514 0.22977 0.23260 0.23513 0.23689 Eigenvalues --- 0.24081 0.24590 0.24855 0.24996 0.25004 Eigenvalues --- 0.25026 0.25280 0.25791 0.25855 0.26710 Eigenvalues --- 0.27274 0.28970 0.29374 0.29914 0.30197 Eigenvalues --- 0.32262 0.33502 0.34134 0.34439 0.34495 Eigenvalues --- 0.34588 0.34709 0.34790 0.34842 0.35364 Eigenvalues --- 0.35418 0.35445 0.35471 0.35483 0.35595 Eigenvalues --- 0.35673 0.35952 0.35969 0.36231 0.36561 Eigenvalues --- 0.38248 0.39819 0.41248 0.42272 0.42387 Eigenvalues --- 0.42997 0.43353 0.45408 0.45826 0.46287 Eigenvalues --- 0.46658 0.46807 0.46885 0.47271 0.47703 Eigenvalues --- 0.47890 0.48115 0.49338 0.51285 0.52308 Eigenvalues --- 0.52807 0.53442 0.54103 0.56124 0.59138 Eigenvalues --- 0.63713 0.66281 1.26963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.20073742D-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= 2.25775678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004403 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.068505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975954 6.687831 2 9 0 -2.023071 10.801318 2.789517 3 9 0 2.366672 9.389044 -0.064360 4 8 0 1.086724 8.436987 4.451641 5 7 0 1.114480 11.198071 5.101787 6 7 0 2.091503 10.926224 5.992997 7 7 0 2.730221 12.591026 4.598068 8 7 0 -0.482873 7.381296 6.490175 9 7 0 3.758085 4.204138 11.986498 10 6 0 3.034053 11.786214 5.648960 11 6 0 1.514409 12.187873 4.279502 12 6 0 -0.113709 10.439111 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347738 8.334941 4.370523 15 6 0 -1.352048 7.106945 3.450613 16 6 0 -1.466695 7.890385 5.802420 17 6 0 -2.180352 7.281620 8.048476 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978136 4.688878 11.273378 20 6 0 0.127337 6.443668 8.683991 21 6 0 -0.105098 6.381570 10.065752 22 6 0 0.823488 5.805723 10.917167 23 6 0 2.016633 5.283172 10.397750 24 6 0 2.264249 5.348921 9.020074 25 6 0 1.326484 5.924140 8.176606 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174308 9.306641 1.956443 28 6 0 1.280402 9.737403 0.642398 29 6 0 0.304992 10.513590 0.034951 30 6 0 -0.814914 10.866137 0.781479 31 6 0 -0.918333 10.434433 2.093904 32 1 0 3.973756 11.838066 6.181996 33 1 0 0.894735 12.578358 3.484235 34 1 0 0.938633 8.021949 5.322106 35 1 0 -2.212219 8.961765 4.133345 36 1 0 -2.730405 7.073611 8.954849 37 1 0 -1.012259 6.804101 10.485755 38 1 0 0.637277 5.764804 11.985024 39 1 0 3.188343 4.946667 8.618771 40 1 0 1.513959 5.969572 7.109697 41 1 0 1.956500 8.704821 2.401813 42 1 0 0.423440 10.832039 -0.994594 43 1 0 -1.610087 11.470842 0.359343 44 1 0 -0.937202 11.094422 4.812069 45 1 0 -0.271810 10.114797 6.132281 46 1 0 -0.462547 6.499245 3.630762 47 1 0 -2.238547 6.494194 3.634461 48 1 0 -1.357627 7.412367 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905130 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647766 4.245414 4.789461 0.000000 5 N 5.432467 3.917682 5.615126 2.836732 0.000000 6 N 5.892399 5.216091 6.255414 3.095426 1.350085 7 N 7.619869 5.391447 5.667724 4.469739 2.191957 8 N 2.556676 5.269121 7.423805 2.780960 4.364279 9 N 9.351799 12.709407 13.192515 9.045842 10.163808 10 C 7.179467 5.892448 6.231681 4.054996 2.080882 11 C 6.601109 4.081220 5.237264 3.779113 1.347518 12 C 4.085593 3.020717 5.826394 2.423344 1.443769 13 C 4.035304 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718238 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939953 4.253720 17 C 1.715735 6.330061 9.535973 4.994586 5.905716 18 C 2.544209 6.351227 8.793633 4.094436 5.323420 19 C 8.192200 11.590941 12.288603 8.010111 9.161405 20 C 3.984201 7.639254 9.498605 4.775619 6.034151 21 C 4.702319 8.726763 10.852359 6.096181 7.023318 22 C 6.076495 9.955781 11.653992 6.985404 7.936040 23 C 6.767349 10.230072 11.244396 6.794667 7.990440 24 C 6.296807 9.323604 9.942838 5.638555 7.133547 25 C 4.981339 8.001694 9.000059 4.499694 6.108502 26 C 5.261465 2.376907 3.625450 2.355150 3.032576 27 C 6.423565 3.626473 2.347800 2.643857 3.670733 28 C 7.592380 4.081050 1.341955 4.029755 4.695448 29 C 7.833952 3.618052 2.350530 4.942725 5.176545 30 C 6.917099 2.344368 3.608288 4.794485 4.743185 31 C 5.596702 1.356071 4.067210 3.683607 3.709829 32 H 7.954272 6.967475 6.899086 4.785021 3.122804 33 H 6.805600 3.486273 4.993080 4.257193 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226519 3.355552 4.123818 36 H 2.450924 7.239299 10.615440 6.058726 6.829377 37 H 4.426878 8.731069 11.375589 6.594133 7.267537 38 H 6.775035 10.816713 12.700928 8.005900 8.782202 39 H 7.122250 9.768110 9.788085 5.827874 7.466601 40 H 4.922787 7.383787 7.992935 3.651840 5.615023 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867645 4.506202 2.593014 5.986459 6.146330 43 H 7.354624 2.554323 4.508660 5.764023 5.476171 44 H 4.164296 2.314247 6.132166 3.359784 2.074627 45 H 3.481100 3.835662 6.773970 2.735912 2.038921 46 H 4.215617 4.653038 5.478078 2.613221 5.170096 47 H 3.470077 4.394506 6.577953 3.936960 5.960058 48 H 4.611220 3.475400 4.884449 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406663 0.000000 9 N 9.158930 11.224318 7.634765 0.000000 10 C 1.321493 1.358091 5.699098 9.908405 0.000000 11 C 2.204736 1.319930 5.655033 11.321303 2.084722 12 C 2.427756 3.601762 3.378368 10.062858 3.467302 13 C 3.305712 4.411513 2.978560 10.030035 4.294134 14 C 4.601689 5.898795 2.479990 10.056641 5.722392 15 C 5.736606 6.932295 3.173274 10.363449 6.779836 16 C 4.681176 6.415653 1.303872 8.895480 5.954643 17 C 5.979706 8.013042 2.306442 7.761698 7.296510 18 C 5.196125 7.335224 1.378391 6.864399 6.497906 19 C 8.220282 10.347231 6.488971 1.162684 9.055904 20 C 5.585043 7.826863 2.462587 5.394848 6.797294 21 C 6.485851 8.745967 3.731878 4.832666 7.653267 22 C 7.216290 9.466097 4.877219 3.510043 8.270845 23 C 7.159015 9.356829 5.091051 2.592506 8.116385 24 C 6.348177 8.498198 4.251779 3.513082 7.307240 25 C 5.511283 7.695699 2.870736 4.835946 6.608229 26 C 4.061641 4.396074 4.436532 11.371204 4.692271 27 C 4.445005 4.492910 5.196915 11.546145 4.820957 28 C 5.540766 5.088464 6.546516 12.862525 5.686703 29 C 6.233795 5.569517 7.218166 13.948925 6.370593 30 C 5.967478 5.487220 6.696535 13.814739 6.273234 31 C 4.950140 4.922771 5.370146 12.591619 5.485170 32 H 2.100013 2.149920 6.310256 9.592478 1.081600 33 H 3.233526 2.147043 6.159784 12.272523 3.144870 34 H 3.195937 4.960896 1.948205 8.181633 4.320568 35 H 5.083250 6.149408 3.323126 10.952240 6.148006 36 H 6.845874 8.901789 3.349730 7.715263 8.146564 37 H 6.841792 9.064189 4.071617 5.636330 8.036708 38 H 8.041108 10.273502 5.836194 3.489287 9.063533 39 H 6.622148 8.649402 4.892460 3.495360 7.458082 40 H 5.113607 7.185488 2.522719 5.651199 6.186903 41 H 4.224862 4.530427 4.941352 10.740952 4.604353 42 H 7.184548 6.300249 8.291610 14.951845 7.201566 43 H 6.762872 6.169268 7.455340 14.724571 7.046101 44 H 3.255140 3.966814 4.099971 10.999735 4.117017 45 H 2.502611 4.183026 2.764899 9.243798 3.735768 46 H 5.630406 6.945448 2.992435 9.638443 6.652171 47 H 6.629850 7.923923 3.467628 10.533778 7.737183 48 H 6.094501 6.953716 4.181373 11.328571 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206091 4.787704 4.820756 3.915363 4.675141 18 C 6.660403 4.388101 4.276860 3.672043 4.348348 19 C 10.358173 8.983864 8.944989 8.925042 9.262462 20 C 7.370169 5.371394 5.292236 4.935460 5.478755 21 C 8.355636 6.411077 6.535339 6.147799 6.770606 22 C 9.234057 7.494134 7.604145 7.346408 7.885148 23 C 9.239052 7.691967 7.643399 7.547168 7.933276 24 C 8.355032 6.849491 6.613077 6.601597 6.869290 25 C 7.379504 5.649064 5.356426 5.239245 5.559547 26 C 3.316251 2.517184 1.524913 2.537656 2.999821 27 C 3.716689 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772100 4.662100 29 C 4.720395 5.084929 4.352898 5.125936 5.100761 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453167 5.221414 6.623565 7.629427 33 H 1.081168 2.865433 3.577864 4.880653 5.914856 34 H 4.332836 2.645471 1.924003 2.496190 3.096278 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126069 5.746098 5.880047 4.951643 5.674292 37 H 8.595734 6.557806 6.822918 6.312850 7.049850 38 H 10.069769 8.353937 8.565232 8.278074 8.865378 39 H 8.606183 7.310111 6.956985 7.078420 7.210534 40 H 6.832077 5.163011 4.640574 4.613822 4.785030 41 H 3.981559 3.819016 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064015 5.079077 4.700319 5.098261 5.354076 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304695 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613041 5.701731 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718857 1.402549 22 C 5.979246 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543670 4.943057 3.763990 2.454113 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248567 5.763375 10.314053 6.775111 27 C 4.875677 7.243434 6.564564 10.553806 7.385978 28 C 6.130567 8.535672 7.917333 11.890654 8.766155 29 C 6.579042 8.991060 8.560671 12.937358 9.560425 30 C 5.872800 8.217204 7.969609 12.752479 9.104712 31 C 4.530560 6.854914 6.616142 11.508980 7.774887 32 H 6.732516 7.881498 6.995815 8.833139 7.081981 33 H 5.738243 7.638318 7.222413 11.280746 8.078415 34 H 2.456341 4.208236 3.193653 7.119451 3.801506 35 H 2.118839 4.260535 4.331867 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829094 2.744594 2.729524 4.584514 2.162162 38 H 6.867997 5.073084 4.649780 2.672765 3.408477 39 H 6.186007 5.882187 4.633841 2.675366 3.408082 40 H 3.779258 4.031217 2.684855 4.595675 2.150788 41 H 4.893434 7.143099 6.287794 9.791640 6.922746 42 H 7.643647 10.057949 9.637378 13.955932 10.631109 43 H 6.516696 8.774825 8.669030 13.644156 9.878810 44 H 3.395145 5.153369 5.022545 9.905018 6.144472 45 H 2.546482 3.916788 3.536382 8.150683 4.488623 46 H 2.767614 4.804079 4.193191 8.574690 5.087846 47 H 2.691682 4.484079 4.393338 9.424755 5.576533 48 H 3.436137 5.708147 5.405112 10.243410 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045136 9.089739 9.051075 7.944756 6.731759 27 C 8.715148 9.626738 9.389009 8.169848 7.082012 28 C 10.098555 11.010802 10.749377 9.508533 8.444370 29 C 10.856276 11.868255 11.733482 10.547272 9.401757 30 C 10.335033 11.446586 11.474312 10.382455 9.148597 31 C 8.979833 10.114784 10.203106 9.163137 7.898177 32 H 7.841809 8.290670 8.035518 7.286022 6.779457 33 H 9.094845 10.055951 10.113115 9.207923 8.153733 34 H 5.126636 6.019105 5.867295 4.751559 3.563622 35 H 6.803736 8.074427 8.405832 7.547949 6.172321 36 H 2.933473 4.253045 5.274658 5.284448 4.287808 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269440 9.066407 8.697489 7.426854 6.440290 42 H 11.933871 12.934989 12.771597 11.564892 10.440970 43 H 11.062552 12.226345 12.337341 11.291442 10.024916 44 H 7.106655 8.266957 8.584614 7.808161 6.570859 45 H 5.425585 6.531687 6.839284 6.122461 4.929038 46 H 6.445984 7.431457 7.308714 6.148442 4.918950 47 H 6.776857 7.930186 8.081783 7.112781 5.802197 48 H 7.834091 8.936224 8.936443 7.821896 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668385 5.665715 6.508002 7.280126 7.282966 33 H 3.139220 3.621663 4.036806 4.063081 3.627601 34 H 3.197134 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053845 4.100500 36 H 7.302256 8.319309 9.606207 10.030538 9.211750 37 H 8.342900 9.153849 10.523889 11.167577 10.521980 38 H 10.066876 10.649200 12.035378 12.863345 12.395640 39 H 8.171894 8.212937 9.498101 10.629502 10.606100 40 H 5.914400 6.148774 7.488462 8.494807 8.333448 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323266 3.655696 4.738550 5.443707 5.226120 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193273 3.931823 4.240540 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951175 4.913304 0.000000 35 H 2.828818 7.122947 4.811887 3.496323 0.000000 36 H 7.851834 8.679547 8.565717 5.249573 5.203897 37 H 9.143921 8.289964 9.273616 5.652646 6.815316 38 H 11.048059 9.038349 10.897442 7.041307 8.943661 39 H 9.463310 7.351607 9.479811 5.038507 8.087406 40 H 7.142073 6.430433 7.563298 2.781858 5.629947 41 H 3.369128 5.308138 4.159720 3.167093 4.521332 42 H 3.390762 8.069713 4.830285 6.932728 6.061384 43 H 2.135737 8.075732 4.155198 6.558952 4.571774 44 H 2.797206 5.152399 2.705773 3.635792 2.575764 45 H 4.102273 4.582244 3.800277 2.549818 3.015032 46 H 4.249162 7.395444 6.230514 2.672560 3.062344 47 H 4.431903 8.581353 6.845223 3.908536 2.517635 48 H 3.069274 7.893227 5.738731 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316967 0.000000 38 H 4.715530 2.459455 0.000000 39 H 6.298287 4.957897 4.302202 0.000000 40 H 4.757953 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819092 10.110489 7.368292 5.462747 42 H 11.093419 12.250875 13.935318 11.605993 9.513798 43 H 9.719747 11.166024 13.144048 11.567538 9.251536 44 H 6.045256 7.113593 9.073869 8.325022 6.127918 45 H 4.822903 5.519213 7.348706 6.698124 4.618139 46 H 5.815410 6.883753 8.458293 6.373361 4.036102 47 H 5.374401 6.967070 8.861957 7.529231 5.141381 48 H 6.704207 8.114515 9.926687 8.087068 5.700466 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496666 6.399375 6.061007 4.768274 4.400705 47 H 4.899460 6.879769 5.990692 4.923653 4.818292 48 H 3.557229 5.138038 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823545202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000018 -0.000016 0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3529 3352. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3461 1082. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000000990 -0.000000843 2 9 0.000000047 -0.000000227 -0.000000182 3 9 0.000000947 0.000001276 0.000000534 4 8 0.000000259 0.000000347 0.000000137 5 7 -0.000000886 0.000000550 0.000000699 6 7 -0.000000445 0.000000070 0.000000356 7 7 -0.000000961 0.000000856 0.000001212 8 7 0.000000030 -0.000000365 -0.000000353 9 7 -0.000000412 -0.000000038 0.000000027 10 6 -0.000000803 0.000000751 0.000001219 11 6 -0.000000365 0.000000109 0.000000516 12 6 -0.000000549 -0.000000068 0.000000229 13 6 0.000000237 0.000000269 -0.000000022 14 6 0.000000232 -0.000000339 -0.000000269 15 6 0.000000821 -0.000000124 -0.000000528 16 6 -0.000000138 -0.000000392 -0.000000578 17 6 -0.000000302 -0.000000950 -0.000000672 18 6 -0.000000178 -0.000000590 -0.000000484 19 6 -0.000000152 -0.000000244 0.000000120 20 6 -0.000000184 -0.000000508 -0.000000290 21 6 -0.000000384 -0.000000778 -0.000000231 22 6 -0.000000362 -0.000000664 -0.000000330 23 6 -0.000000420 -0.000000195 -0.000000138 24 6 -0.000000010 -0.000000056 -0.000000004 25 6 0.000000212 -0.000000255 -0.000000138 26 6 0.000000242 0.000000344 0.000000102 27 6 0.000000574 0.000000694 0.000000252 28 6 0.000000710 0.000000887 0.000000419 29 6 0.000000630 0.000000784 0.000000256 30 6 0.000000443 0.000000362 0.000000076 31 6 0.000000198 0.000000181 0.000000063 32 1 -0.000000945 0.000000818 0.000001234 33 1 -0.000000566 0.000000370 0.000000692 34 1 0.000000193 0.000000113 0.000000122 35 1 0.000000146 -0.000000436 -0.000000486 36 1 -0.000000357 -0.000001263 -0.000000825 37 1 -0.000000652 -0.000000977 -0.000000524 38 1 -0.000000684 -0.000000825 -0.000000364 39 1 0.000000200 0.000000233 0.000000096 40 1 0.000000265 0.000000055 -0.000000187 41 1 0.000000599 0.000000828 0.000000367 42 1 0.000000788 0.000000924 0.000000350 43 1 0.000000348 0.000000239 0.000000005 44 1 -0.000000499 -0.000000232 0.000000069 45 1 -0.000000534 -0.000000249 0.000000109 46 1 0.000000852 0.000000064 -0.000000466 47 1 0.000000857 -0.000000379 -0.000000824 48 1 0.000000915 0.000000020 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000059 Search for a local minimum. Step number 107 out of a maximum of 270 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 8 9 10 11 12 13 14 15 107 DE= -9.55D-12 DEPred=-2.07D-11 R= 4.62D-01 Trust test= 4.62D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00244 0.00288 0.00309 0.00346 0.00763 Eigenvalues --- 0.00962 0.01113 0.01319 0.01463 0.01622 Eigenvalues --- 0.01797 0.01879 0.02005 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02183 Eigenvalues --- 0.02192 0.02203 0.02205 0.02228 0.02232 Eigenvalues --- 0.02241 0.02255 0.02264 0.02293 0.02366 Eigenvalues --- 0.02468 0.02485 0.03110 0.03267 0.04153 Eigenvalues --- 0.04346 0.04612 0.04857 0.05110 0.05407 Eigenvalues --- 0.05522 0.05617 0.05983 0.06493 0.06597 Eigenvalues --- 0.07139 0.08252 0.08459 0.09515 0.12722 Eigenvalues --- 0.14941 0.15450 0.15802 0.15922 0.15996 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16023 0.16206 0.16908 0.18031 Eigenvalues --- 0.19025 0.19245 0.20711 0.21911 0.22048 Eigenvalues --- 0.22509 0.22979 0.23238 0.23497 0.23682 Eigenvalues --- 0.24047 0.24583 0.24818 0.24995 0.24997 Eigenvalues --- 0.25027 0.25238 0.25772 0.25853 0.26514 Eigenvalues --- 0.27247 0.28962 0.29369 0.29901 0.30188 Eigenvalues --- 0.32210 0.33498 0.34108 0.34433 0.34495 Eigenvalues --- 0.34580 0.34708 0.34778 0.34821 0.35364 Eigenvalues --- 0.35418 0.35441 0.35469 0.35477 0.35598 Eigenvalues --- 0.35669 0.35948 0.35968 0.36227 0.36562 Eigenvalues --- 0.38141 0.39783 0.41174 0.42266 0.42382 Eigenvalues --- 0.42987 0.43281 0.45404 0.45702 0.46228 Eigenvalues --- 0.46658 0.46806 0.46886 0.47204 0.47692 Eigenvalues --- 0.47889 0.48103 0.49294 0.51273 0.52233 Eigenvalues --- 0.52744 0.53444 0.54108 0.56088 0.59094 Eigenvalues --- 0.63625 0.66218 1.26935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.62252265D-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= 2.43510923D-03 Quartic linear search produced a step of -0.34271. Iteration 1 RMS(Cart)= 0.00001223 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 -0.00000 0.00000 0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 -0.00000 0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 -0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 -0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 -0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 -0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 -0.00000 0.00000 -0.00000 1.92563 A27 1.94516 0.00000 -0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 -0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 -0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 -0.00000 0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 0.00000 1.98961 A46 2.08830 0.00000 -0.00000 0.00000 0.00000 2.08830 A47 2.20515 0.00000 -0.00000 0.00000 -0.00000 2.20515 A48 2.11643 0.00000 -0.00000 0.00000 0.00000 2.11643 A49 2.09312 -0.00000 -0.00000 0.00000 -0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 0.00000 2.07363 A51 2.10930 -0.00000 -0.00000 0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 -0.00000 0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 -0.00000 0.00000 2.07637 A54 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 -0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 -0.00000 -0.00000 -0.00000 2.09464 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0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 -0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 -0.00000 0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 -0.00000 -0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00000 0.00000 3.11733 D3 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 -0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 -0.00000 0.00000 1.23065 D6 -0.87695 0.00000 0.00000 -0.00000 0.00000 -0.87695 D7 -2.97333 -0.00000 0.00000 -0.00000 0.00000 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00298 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11116 D10 -0.00452 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0.00000 -0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 -0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D121 3.13892 0.00000 -0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.530264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975964 6.687834 2 9 0 -2.023073 10.801311 2.789513 3 9 0 2.366678 9.389049 -0.064357 4 8 0 1.086726 8.436990 4.451643 5 7 0 1.114474 11.198074 5.101788 6 7 0 2.091497 10.926230 5.992998 7 7 0 2.730210 12.591038 4.598074 8 7 0 -0.482873 7.381292 6.490173 9 7 0 3.758081 4.204123 11.986493 10 6 0 3.034043 11.786227 5.648967 11 6 0 1.514402 12.187877 4.279502 12 6 0 -0.113713 10.439112 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347736 8.334939 4.370522 15 6 0 -1.352043 7.106942 3.450613 16 6 0 -1.466694 7.890384 5.802420 17 6 0 -2.180348 7.281631 8.048480 18 6 0 -0.859630 7.036329 7.770414 19 6 0 2.978133 4.688866 11.273375 20 6 0 0.127338 6.443668 8.683991 21 6 0 -0.105087 6.381586 10.065753 22 6 0 0.823497 5.805736 10.917167 23 6 0 2.016632 5.283165 10.397747 24 6 0 2.264239 5.348896 9.020069 25 6 0 1.326475 5.924120 8.176601 26 6 0 0.056268 9.652056 2.717140 27 6 0 1.174312 9.306643 1.956444 28 6 0 1.280406 9.737405 0.642399 29 6 0 0.304995 10.513589 0.034950 30 6 0 -0.814914 10.866133 0.781477 31 6 0 -0.918333 10.434429 2.093903 32 1 0 3.973744 11.838084 6.182006 33 1 0 0.894729 12.578359 3.484233 34 1 0 0.938635 8.021950 5.322107 35 1 0 -2.212218 8.961761 4.133342 36 1 0 -2.730399 7.073628 8.954855 37 1 0 -1.012240 6.804134 10.485759 38 1 0 0.637294 5.764830 11.985027 39 1 0 3.188324 4.946627 8.618764 40 1 0 1.513943 5.969539 7.109691 41 1 0 1.956505 8.704826 2.401816 42 1 0 0.423444 10.832038 -0.994594 43 1 0 -1.610087 11.470835 0.359339 44 1 0 -0.937207 11.094420 4.812066 45 1 0 -0.271815 10.114798 6.132280 46 1 0 -0.462540 6.499243 3.630763 47 1 0 -2.238541 6.494189 3.634460 48 1 0 -1.357621 7.412363 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432456 3.917682 5.615126 2.836732 0.000000 6 N 5.892388 5.216091 6.255414 3.095426 1.350085 7 N 7.619858 5.391448 5.667728 4.469742 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364282 9 N 9.351798 12.709409 13.192515 9.045843 10.163818 10 C 7.179456 5.892449 6.231685 4.054999 2.080883 11 C 6.601098 4.081221 5.237263 3.779113 1.347518 12 C 4.085583 3.020717 5.826394 2.423344 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006437 5.880150 2.437950 3.846397 15 C 3.718244 3.812571 5.602849 2.952741 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253719 17 C 1.715735 6.330056 9.535973 4.994583 5.905707 18 C 2.544209 6.351225 8.793633 4.094435 5.323418 19 C 8.192199 11.590943 12.288602 8.010111 9.161414 20 C 3.984201 7.639253 9.498605 4.775618 6.034153 21 C 4.702319 8.726758 10.852354 6.096174 7.023307 22 C 6.076496 9.955777 11.653987 6.985399 7.936033 23 C 6.767349 10.230073 11.244396 6.794667 7.990446 24 C 6.296806 9.323610 9.942842 5.638561 7.133567 25 C 4.981338 8.001699 9.000063 4.499701 6.108520 26 C 5.261462 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695448 29 C 7.833950 3.618052 2.350530 4.942726 5.176545 30 C 6.917096 2.344368 3.608288 4.794485 4.743185 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954260 6.967476 6.899092 4.785025 3.122805 33 H 6.805590 3.486273 4.993078 4.257192 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188608 35 H 2.838791 2.285957 6.226519 3.355553 4.123817 36 H 2.450924 7.239294 10.615439 6.058723 6.829366 37 H 4.426880 8.731060 11.375580 6.594121 7.267515 38 H 6.775036 10.816708 12.700920 8.005892 8.782188 39 H 7.122249 9.768119 9.788094 5.827885 7.466631 40 H 4.922786 7.383796 7.992945 3.651856 5.615054 41 H 6.564186 4.514709 2.591989 2.242775 3.770298 42 H 8.867643 4.506202 2.593014 5.986459 6.146330 43 H 7.354621 2.554323 4.508660 5.764023 5.476171 44 H 4.164285 2.314246 6.132165 3.359784 2.074627 45 H 3.481088 3.835661 6.773970 2.735913 2.038921 46 H 4.215623 4.653037 5.478081 2.613223 5.170097 47 H 3.470087 4.394504 6.577956 3.936961 5.960059 48 H 4.611226 3.475399 4.884452 3.350822 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406668 0.000000 9 N 9.158942 11.224331 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908419 0.000000 11 C 2.204736 1.319930 5.655036 11.321314 2.084722 12 C 2.427756 3.601762 3.378371 10.062865 3.467303 13 C 3.305711 4.411515 2.978561 10.030036 4.294136 14 C 4.601689 5.898797 2.479990 10.056640 5.722394 15 C 5.736606 6.932299 3.173271 10.363444 6.779839 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979696 8.013032 2.306442 7.761697 7.296500 18 C 5.196122 7.335222 1.378391 6.864399 6.497904 19 C 8.220293 10.347242 6.488971 1.162684 9.055916 20 C 5.585045 7.826865 2.462587 5.394847 6.797296 21 C 6.485839 8.745954 3.731877 4.832666 7.653253 22 C 7.216282 9.466088 4.877219 3.510043 8.270836 23 C 7.159023 9.356838 5.091051 2.592506 8.116394 24 C 6.348200 8.498222 4.251779 3.513082 7.307267 25 C 5.511305 7.695721 2.870737 4.835946 6.608254 26 C 4.061641 4.396077 4.436533 11.371205 4.692274 27 C 4.445004 4.492914 5.196916 11.546145 4.820961 28 C 5.540766 5.088469 6.546516 12.862525 5.686707 29 C 6.233795 5.569520 7.218166 13.948926 6.370596 30 C 5.967478 5.487223 6.696535 13.814741 6.273237 31 C 4.950140 4.922773 5.370146 12.591621 5.485172 32 H 2.100013 2.149920 6.310261 9.592494 1.081600 33 H 3.233526 2.147043 6.159786 12.272532 3.144870 34 H 3.195939 4.960899 1.948206 8.181634 4.320572 35 H 5.083250 6.149409 3.323126 10.952241 6.148006 36 H 6.845862 8.901776 3.349730 7.715262 8.146550 37 H 6.841766 9.064162 4.071615 5.636331 8.036679 38 H 8.041092 10.273484 5.836193 3.489286 9.063513 39 H 6.622185 8.649441 4.892462 3.495360 7.458125 40 H 5.113644 7.185525 2.522721 5.651199 6.186944 41 H 4.224861 4.530431 4.941353 10.740952 4.604357 42 H 7.184547 6.300253 8.291610 14.951846 7.201570 43 H 6.762872 6.169271 7.455340 14.724573 7.046103 44 H 3.255140 3.966813 4.099974 10.999743 4.117017 45 H 2.502611 4.183026 2.764903 9.243807 3.735768 46 H 5.630407 6.945453 2.992432 9.638436 6.652176 47 H 6.629851 7.923926 3.467624 10.533771 7.737186 48 H 6.094501 6.953720 4.181370 11.328565 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481516 17 C 7.206082 4.787696 4.820753 3.915364 4.675145 18 C 6.660401 4.388100 4.276859 3.672043 4.348349 19 C 10.358182 8.983870 8.944990 8.925041 9.262457 20 C 7.370170 5.371395 5.292236 4.935459 5.478754 21 C 8.355624 6.411069 6.535333 6.147798 6.770607 22 C 9.234050 7.494129 7.604141 7.346406 7.885147 23 C 9.239059 7.691972 7.643400 7.547167 7.933272 24 C 8.355052 6.849505 6.613084 6.601598 6.869283 25 C 7.379523 5.649078 5.356433 5.239245 5.559541 26 C 3.316251 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724887 3.809145 4.772100 4.662101 29 C 4.720395 5.084928 4.352897 5.125936 5.100762 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623567 7.629431 33 H 1.081168 2.865433 3.577864 4.880653 5.914856 34 H 4.332837 2.645473 1.924004 2.496190 3.096278 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126057 5.746089 5.880043 4.951643 5.674298 37 H 8.595710 6.557789 6.822907 6.312847 7.049854 38 H 10.069755 8.353928 8.565225 8.278072 8.865379 39 H 8.606214 7.310132 6.956996 7.078422 7.210525 40 H 6.832108 5.163034 4.640588 4.613823 4.785020 41 H 3.981558 3.819016 2.722644 3.864017 3.820955 42 H 5.553790 6.132875 5.436723 6.177140 6.065357 43 H 5.064016 5.079076 4.700319 5.098261 5.354076 44 H 2.736724 1.091636 2.188440 2.824576 4.233866 45 H 3.304695 1.091569 2.178220 2.725674 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543670 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314054 6.775110 27 C 4.875677 7.243432 6.564563 10.553806 7.385977 28 C 6.130567 8.535671 7.917333 11.890654 8.766154 29 C 6.579041 8.991059 8.560671 12.937358 9.560424 30 C 5.872799 8.217201 7.969607 12.752480 9.104711 31 C 4.530559 6.854911 6.616140 11.508981 7.774887 32 H 6.732517 7.881487 6.995812 8.833153 7.081983 33 H 5.738242 7.638309 7.222411 11.280754 8.078416 34 H 2.456342 4.208234 3.193652 7.119451 3.801505 35 H 2.118838 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829093 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633841 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057947 9.637378 13.955933 10.631109 43 H 6.516695 8.774822 8.669028 13.644158 9.878809 44 H 3.395144 5.153361 5.022543 9.905025 6.144474 45 H 2.546480 3.916779 3.536380 8.150691 4.488625 46 H 2.767614 4.804084 4.193191 8.574684 5.087844 47 H 2.691683 4.484086 4.393339 9.424749 5.576531 48 H 3.436137 5.708151 5.405112 10.243406 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944762 6.731765 27 C 8.715143 9.626733 9.389009 8.169853 7.082018 28 C 10.098550 11.010797 10.749377 9.508537 8.444375 29 C 10.856271 11.868251 11.733482 10.547276 9.401762 30 C 10.335028 11.446582 11.474313 10.382460 9.148602 31 C 8.979828 10.114780 10.203106 9.163143 7.898182 32 H 7.841793 8.290659 8.035529 7.286053 6.779484 33 H 9.094836 10.055944 10.113121 9.207941 8.153749 34 H 5.126630 6.019100 5.867295 4.751565 3.563629 35 H 6.803735 8.074426 8.405832 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284445 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697488 7.426859 6.440296 42 H 11.933866 12.934984 12.771597 11.564897 10.440975 43 H 11.062547 12.226341 12.337341 11.291447 10.024921 44 H 7.106649 8.266954 8.584620 7.808174 6.570872 45 H 5.425577 6.531683 6.839290 6.122476 4.929053 46 H 6.445985 7.431456 7.308709 6.148434 4.918942 47 H 6.776860 7.930187 8.081778 7.112770 5.802186 48 H 7.834091 8.936223 8.936439 7.821890 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508007 7.280130 7.282969 33 H 3.139219 3.621662 4.036804 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998673 5.053845 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342890 9.153839 10.523879 11.167567 10.521971 38 H 10.066869 10.649192 12.035371 12.863338 12.395634 39 H 8.171903 8.212946 9.498110 10.629511 10.606108 40 H 5.914411 6.148786 7.488473 8.494816 8.333457 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443707 5.226120 47 H 4.009957 4.730031 5.643923 5.965033 5.411111 48 H 2.667391 3.193275 3.931825 4.240541 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951180 4.913305 0.000000 35 H 2.828817 7.122948 4.811886 3.496324 0.000000 36 H 7.851830 8.679532 8.565706 5.249570 5.203897 37 H 9.143911 8.289933 9.273596 5.652636 6.815314 38 H 11.048053 9.038327 10.897428 7.041299 8.943659 39 H 9.463319 7.351656 9.479838 5.038518 8.087408 40 H 7.142083 6.430477 7.563324 2.781875 5.629949 41 H 3.369128 5.308144 4.159718 3.167093 4.521333 42 H 3.390762 8.069718 4.830283 6.932729 6.061384 43 H 2.135737 8.075734 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575763 45 H 4.102273 4.582244 3.800277 2.549820 3.015031 46 H 4.249162 7.395450 6.230514 2.672560 3.062344 47 H 4.431903 8.581357 6.845223 3.908536 2.517635 48 H 3.069273 7.893232 5.738731 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819082 10.110481 7.368303 5.462760 42 H 11.093417 12.250865 13.935311 11.606002 9.513807 43 H 9.719744 11.166015 13.144041 11.567547 9.251544 44 H 6.045247 7.113577 9.073861 8.325042 6.127938 45 H 4.822892 5.519195 7.348697 6.698146 4.618164 46 H 5.815416 6.883756 8.458293 6.373349 4.036089 47 H 5.374410 6.967078 8.861961 7.529216 5.141364 48 H 6.704212 8.114517 9.926687 8.087060 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518985 0.000000 45 H 4.568347 7.196537 6.079198 1.773519 0.000000 46 H 3.496668 6.399376 6.061007 4.768274 4.400705 47 H 4.899463 6.879770 5.990691 4.923652 4.818291 48 H 3.557231 5.138039 4.550288 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823042702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000003 0.000005 -0.000006 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2605 481. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000000940 -0.000000729 2 9 -0.000000012 -0.000000189 -0.000000182 3 9 0.000000933 0.000001273 0.000000552 4 8 0.000000218 0.000000357 0.000000129 5 7 -0.000000453 0.000000111 0.000000492 6 7 -0.000000784 0.000000444 0.000000782 7 7 -0.000000756 0.000000667 0.000001036 8 7 0.000000117 -0.000000339 -0.000000312 9 7 -0.000000333 -0.000000068 0.000000093 10 6 -0.000000869 0.000000589 0.000000971 11 6 -0.000000700 0.000000562 0.000000867 12 6 -0.000000358 -0.000000045 0.000000184 13 6 0.000000103 0.000000056 0.000000031 14 6 0.000000274 -0.000000266 -0.000000382 15 6 0.000000789 -0.000000098 -0.000000533 16 6 0.000000096 -0.000000494 -0.000000432 17 6 -0.000000334 -0.000001022 -0.000000703 18 6 -0.000000095 -0.000000571 -0.000000545 19 6 -0.000000212 -0.000000225 0.000000079 20 6 -0.000000171 -0.000000534 -0.000000259 21 6 -0.000000448 -0.000000683 -0.000000420 22 6 -0.000000560 -0.000000630 -0.000000278 23 6 -0.000000239 -0.000000287 -0.000000091 24 6 0.000000055 -0.000000021 -0.000000098 25 6 0.000000007 -0.000000178 -0.000000210 26 6 0.000000298 0.000000315 0.000000114 27 6 0.000000554 0.000000689 0.000000277 28 6 0.000000730 0.000000901 0.000000358 29 6 0.000000644 0.000000760 0.000000276 30 6 0.000000412 0.000000381 0.000000087 31 6 0.000000245 0.000000180 -0.000000014 32 1 -0.000000960 0.000000777 0.000001217 33 1 -0.000000584 0.000000423 0.000000656 34 1 0.000000123 0.000000154 0.000000042 35 1 0.000000151 -0.000000460 -0.000000488 36 1 -0.000000370 -0.000001249 -0.000000864 37 1 -0.000000611 -0.000001039 -0.000000530 38 1 -0.000000695 -0.000000851 -0.000000295 39 1 0.000000238 0.000000244 0.000000091 40 1 0.000000283 0.000000067 -0.000000104 41 1 0.000000595 0.000000820 0.000000370 42 1 0.000000790 0.000000927 0.000000343 43 1 0.000000351 0.000000244 0.000000008 44 1 -0.000000490 -0.000000211 0.000000101 45 1 -0.000000524 -0.000000242 0.000000101 46 1 0.000000882 0.000000055 -0.000000443 47 1 0.000000878 -0.000000366 -0.000000830 48 1 0.000000915 0.000000015 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 108 out of a maximum of 270 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 9 10 11 12 13 14 15 108 DE= -4.27D-11 DEPred=-1.53D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00249 0.00253 0.00309 0.00334 0.00773 Eigenvalues --- 0.00962 0.01118 0.01343 0.01474 0.01624 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02255 0.02264 0.02293 0.02366 Eigenvalues --- 0.02467 0.02486 0.03111 0.03254 0.04154 Eigenvalues --- 0.04366 0.04610 0.04850 0.05109 0.05415 Eigenvalues --- 0.05516 0.05618 0.05984 0.06494 0.06594 Eigenvalues --- 0.07129 0.08254 0.08482 0.09534 0.12736 Eigenvalues --- 0.14811 0.15520 0.15806 0.15927 0.15997 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16026 0.16206 0.16853 0.18033 Eigenvalues --- 0.19019 0.19296 0.20717 0.22004 0.22054 Eigenvalues --- 0.22504 0.22980 0.23245 0.23503 0.23684 Eigenvalues --- 0.24076 0.24592 0.24844 0.24995 0.25001 Eigenvalues --- 0.25026 0.25262 0.25794 0.25864 0.26672 Eigenvalues --- 0.27243 0.28958 0.29370 0.29938 0.30189 Eigenvalues --- 0.32220 0.33496 0.34093 0.34438 0.34490 Eigenvalues --- 0.34576 0.34706 0.34785 0.34834 0.35365 Eigenvalues --- 0.35418 0.35444 0.35470 0.35482 0.35596 Eigenvalues --- 0.35671 0.35951 0.35968 0.36221 0.36573 Eigenvalues --- 0.38241 0.39811 0.41200 0.42266 0.42386 Eigenvalues --- 0.42997 0.43332 0.45404 0.45773 0.46279 Eigenvalues --- 0.46655 0.46807 0.46881 0.47243 0.47696 Eigenvalues --- 0.47893 0.48105 0.49329 0.51269 0.52288 Eigenvalues --- 0.52793 0.53440 0.54104 0.56115 0.59137 Eigenvalues --- 0.63668 0.66217 1.26917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-7.17398302D-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= 2.49430637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000729 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.555687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975962 6.687833 2 9 0 -2.023074 10.801311 2.789513 3 9 0 2.366679 9.389051 -0.064356 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114471 11.198076 5.101789 6 7 0 2.091493 10.926234 5.993002 7 7 0 2.730208 12.591039 4.598074 8 7 0 -0.482872 7.381291 6.490172 9 7 0 3.758079 4.204120 11.986494 10 6 0 3.034039 11.786230 5.648969 11 6 0 1.514399 12.187879 4.279503 12 6 0 -0.113715 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334938 4.370522 15 6 0 -1.352038 7.106940 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180347 7.281629 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978132 4.688864 11.273375 20 6 0 0.127339 6.443667 8.683990 21 6 0 -0.105081 6.381598 10.065754 22 6 0 0.823503 5.805747 10.917169 23 6 0 2.016631 5.283163 10.397747 24 6 0 2.264233 5.348882 9.020067 25 6 0 1.326470 5.924106 8.176599 26 6 0 0.056268 9.652058 2.717140 27 6 0 1.174312 9.306645 1.956445 28 6 0 1.280406 9.737407 0.642400 29 6 0 0.304995 10.513590 0.034951 30 6 0 -0.814914 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973740 11.838087 6.182008 33 1 0 0.894727 12.578359 3.484232 34 1 0 0.938635 8.021952 5.322107 35 1 0 -2.212218 8.961758 4.133340 36 1 0 -2.730399 7.073624 8.954854 37 1 0 -1.012228 6.804157 10.485760 38 1 0 0.637304 5.764852 11.985029 39 1 0 3.188314 4.946602 8.618761 40 1 0 1.513933 5.969516 7.109688 41 1 0 1.956505 8.704829 2.401816 42 1 0 0.423443 10.832039 -0.994594 43 1 0 -1.610088 11.470835 0.359339 44 1 0 -0.937210 11.094420 4.812066 45 1 0 -0.271817 10.114799 6.132281 46 1 0 -0.462535 6.499243 3.630765 47 1 0 -2.238535 6.494186 3.634458 48 1 0 -1.357615 7.412361 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789461 0.000000 5 N 5.432455 3.917682 5.615127 2.836731 0.000000 6 N 5.892386 5.216091 6.255417 3.095427 1.350085 7 N 7.619857 5.391448 5.667728 4.469740 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364283 9 N 9.351798 12.709411 13.192516 9.045845 10.163820 10 C 7.179454 5.892449 6.231686 4.054998 2.080882 11 C 6.601097 4.081220 5.237263 3.779112 1.347518 12 C 4.085582 3.020717 5.826395 2.423343 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437949 3.846397 15 C 3.718245 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330057 9.535972 4.994584 5.905707 18 C 2.544208 6.351226 8.793632 4.094435 5.323418 19 C 8.192199 11.590944 12.288604 8.010113 9.161417 20 C 3.984201 7.639254 9.498605 4.775619 6.034153 21 C 4.702319 8.726755 10.852350 6.096170 7.023298 22 C 6.076496 9.955775 11.653984 6.985396 7.936027 23 C 6.767348 10.230074 11.244397 6.794668 7.990449 24 C 6.296805 9.323615 9.942847 5.638567 7.133578 25 C 4.981337 8.001705 9.000068 4.499708 6.108532 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670733 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743186 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954259 6.967476 6.899093 4.785024 3.122804 33 H 6.805589 3.486273 4.993076 4.257190 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188609 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450925 7.239295 10.615439 6.058723 6.829366 37 H 4.426880 8.731052 11.375572 6.594114 7.267498 38 H 6.775036 10.816703 12.700915 8.005887 8.782176 39 H 7.122249 9.768127 9.788103 5.827895 7.466649 40 H 4.922785 7.383805 7.992954 3.651869 5.615076 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476171 44 H 4.164284 2.314247 6.132166 3.359784 2.074627 45 H 3.481087 3.835661 6.773970 2.735912 2.038921 46 H 4.215623 4.653040 5.478080 2.613221 5.170096 47 H 3.470089 4.394506 6.577953 3.936960 5.960058 48 H 4.611227 3.475402 4.884448 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406668 0.000000 9 N 9.158945 11.224334 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908423 0.000000 11 C 2.204736 1.319930 5.655036 11.321316 2.084722 12 C 2.427756 3.601762 3.378372 10.062867 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294135 14 C 4.601689 5.898796 2.479989 10.056641 5.722393 15 C 5.736606 6.932297 3.173269 10.363442 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979695 8.013032 2.306442 7.761697 7.296499 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220296 10.347245 6.488971 1.162684 9.055919 20 C 5.585046 7.826865 2.462587 5.394847 6.797297 21 C 6.485828 8.745944 3.731876 4.832666 7.653242 22 C 7.216274 9.466080 4.877218 3.510043 8.270827 23 C 7.159025 9.356840 5.091051 2.592506 8.116397 24 C 6.348214 8.498235 4.251781 3.513082 7.307281 25 C 5.511320 7.695734 2.870739 4.835946 6.608268 26 C 4.061642 4.396075 4.436533 11.371207 4.692274 27 C 4.445006 4.492913 5.196915 11.546147 4.820961 28 C 5.540768 5.088468 6.546516 12.862527 5.686707 29 C 6.233797 5.569520 7.218166 13.948928 6.370596 30 C 5.967479 5.487222 6.696535 13.814742 6.273237 31 C 4.950141 4.922773 5.370146 12.591622 5.485172 32 H 2.100013 2.149920 6.310261 9.592498 1.081600 33 H 3.233526 2.147043 6.159786 12.272535 3.144870 34 H 3.195941 4.960899 1.948206 8.181635 4.320572 35 H 5.083251 6.149409 3.323127 10.952242 6.148007 36 H 6.845861 8.901776 3.349730 7.715260 8.146550 37 H 6.841746 9.064142 4.071612 5.636331 8.036659 38 H 8.041078 10.273470 5.836191 3.489287 9.063498 39 H 6.622207 8.649462 4.892464 3.495360 7.458148 40 H 5.113670 7.185548 2.522724 5.651199 6.186969 41 H 4.224864 4.530430 4.941352 10.740954 4.604358 42 H 7.184549 6.300252 8.291610 14.951848 7.201570 43 H 6.762873 6.169271 7.455340 14.724575 7.046104 44 H 3.255140 3.966814 4.099974 10.999745 4.117017 45 H 2.502610 4.183026 2.764904 9.243809 3.735767 46 H 5.630406 6.945450 2.992429 9.638432 6.652173 47 H 6.629851 7.923925 3.467623 10.533769 7.737184 48 H 6.094501 6.953717 4.181368 11.328562 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206082 4.787696 4.820753 3.915364 4.675145 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358184 8.983872 8.944992 8.925041 9.262455 20 C 7.370171 5.371396 5.292236 4.935459 5.478752 21 C 8.355616 6.411062 6.535329 6.147796 6.770606 22 C 9.234043 7.494124 7.604138 7.346405 7.885146 23 C 9.239061 7.691974 7.643401 7.547167 7.933270 24 C 8.355063 6.849514 6.613089 6.601599 6.869279 25 C 7.379534 5.649087 5.356439 5.239246 5.559536 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391820 4.724888 3.809145 4.772100 4.662100 29 C 4.720395 5.084929 4.352898 5.125936 5.100762 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332837 2.645473 1.924003 2.496189 3.096275 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126058 5.746089 5.880044 4.951643 5.674297 37 H 8.595693 6.557775 6.822899 6.312844 7.049854 38 H 10.069742 8.353919 8.565220 8.278070 8.865379 39 H 8.606232 7.310145 6.957005 7.078424 7.210520 40 H 6.832129 5.163051 4.640599 4.613826 4.785013 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064016 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159896 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314055 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130567 8.535670 7.917332 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104712 31 C 4.530559 6.854911 6.616140 11.508983 7.774887 32 H 6.732516 7.881486 6.995812 8.833156 7.081984 33 H 5.738241 7.638310 7.222411 11.280756 8.078417 34 H 2.456341 4.208234 3.193652 7.119453 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938856 37 H 4.829090 2.744599 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633842 2.675366 3.408082 40 H 3.779261 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774823 8.669029 13.644159 9.878810 44 H 3.395144 5.153361 5.022544 9.905027 6.144474 45 H 2.546480 3.916779 3.536380 8.150693 4.488625 46 H 2.767613 4.804082 4.193188 8.574680 5.087840 47 H 2.691683 4.484086 4.393338 9.424747 5.576529 48 H 3.436137 5.708151 5.405111 10.243403 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045127 9.089732 9.051077 7.944767 6.731770 27 C 8.715139 9.626730 9.389010 8.169858 7.082023 28 C 10.098546 11.010794 10.749378 9.508542 8.444380 29 C 10.856267 11.868248 11.733483 10.547281 9.401767 30 C 10.335024 11.446579 11.474314 10.382465 9.148607 31 C 8.979824 10.114777 10.203108 9.163148 7.898187 32 H 7.841782 8.290650 8.035531 7.286068 6.779499 33 H 9.094828 10.055938 10.113122 9.207951 8.153760 34 H 5.126626 6.019098 5.867296 4.751570 3.563636 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933478 4.253047 5.274655 5.284442 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269430 9.066399 8.697489 7.426865 6.440301 42 H 11.933862 12.934981 12.771598 11.564902 10.440979 43 H 11.062544 12.226339 12.337343 11.291452 10.024926 44 H 7.106642 8.266949 8.584621 7.808182 6.570881 45 H 5.425569 6.531677 6.839291 6.122485 4.929063 46 H 6.445983 7.431454 7.308705 6.148428 4.918936 47 H 6.776863 7.930189 8.081776 7.112765 5.802180 48 H 7.834090 8.936222 8.936436 7.821886 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508008 7.280131 7.282970 33 H 3.139217 3.621659 4.036802 4.063078 3.627599 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302254 8.319307 9.606206 10.030536 9.211748 37 H 8.342882 9.153831 10.523872 11.167560 10.521963 38 H 10.066864 10.649187 12.035365 12.863333 12.395629 39 H 8.171912 8.212955 9.498119 10.629519 10.606117 40 H 5.914421 6.148796 7.488482 8.494825 8.333466 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655697 4.738552 5.443709 5.226122 47 H 4.009956 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133151 4.160086 0.000000 34 H 4.437306 4.951180 4.913304 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851831 8.679531 8.565707 5.249570 5.203898 37 H 9.143904 8.289911 9.273580 5.652629 6.815311 38 H 11.048048 9.038310 10.897417 7.041295 8.943658 39 H 9.463328 7.351682 9.479854 5.038527 8.087411 40 H 7.142092 6.430504 7.563343 2.781889 5.629952 41 H 3.369128 5.308144 4.159716 3.167093 4.521332 42 H 3.390762 8.069718 4.830282 6.932728 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797206 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249164 7.395447 6.230513 2.672556 3.062344 47 H 4.431903 8.581355 6.845222 3.908534 2.517635 48 H 3.069275 7.893229 5.738729 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.715536 2.459456 0.000000 39 H 6.298280 4.957898 4.302202 0.000000 40 H 4.757945 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819075 10.110476 7.368312 5.462771 42 H 11.093417 12.250858 13.935306 11.606010 9.513816 43 H 9.719744 11.166008 13.144036 11.567555 9.251553 44 H 6.045247 7.113564 9.073852 8.325054 6.127953 45 H 4.822892 5.519180 7.348688 6.698160 4.618181 46 H 5.815414 6.883756 8.458292 6.373342 4.036080 47 H 5.374410 6.967083 8.861965 7.529208 5.141353 48 H 6.704212 8.114517 9.926687 8.087055 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399377 6.061010 4.768275 4.400704 47 H 4.899460 6.879769 5.990692 4.923653 4.818292 48 H 3.557227 5.138038 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822270684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000005 0.000002 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2457 1410. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2457 1410. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000195 -0.000000958 -0.000000750 2 9 -0.000000025 -0.000000187 -0.000000143 3 9 0.000000923 0.000001278 0.000000565 4 8 0.000000236 0.000000334 0.000000179 5 7 -0.000000595 0.000000216 0.000000714 6 7 -0.000000680 0.000000347 0.000000528 7 7 -0.000000742 0.000000757 0.000001143 8 7 0.000000000 -0.000000356 -0.000000262 9 7 -0.000000280 -0.000000108 0.000000140 10 6 -0.000000851 0.000000628 0.000001085 11 6 -0.000000657 0.000000367 0.000000673 12 6 -0.000000365 -0.000000015 0.000000186 13 6 0.000000092 0.000000086 0.000000008 14 6 0.000000289 -0.000000238 -0.000000430 15 6 0.000000794 -0.000000141 -0.000000540 16 6 0.000000178 -0.000000547 -0.000000415 17 6 -0.000000203 -0.000000990 -0.000000677 18 6 -0.000000062 -0.000000585 -0.000000597 19 6 -0.000000431 -0.000000084 -0.000000109 20 6 -0.000000151 -0.000000524 -0.000000274 21 6 -0.000000432 -0.000000753 -0.000000457 22 6 -0.000000463 -0.000000654 -0.000000304 23 6 -0.000000166 -0.000000327 -0.000000059 24 6 0.000000009 -0.000000027 -0.000000010 25 6 0.000000023 -0.000000124 -0.000000143 26 6 0.000000283 0.000000316 0.000000123 27 6 0.000000555 0.000000697 0.000000267 28 6 0.000000731 0.000000904 0.000000347 29 6 0.000000647 0.000000753 0.000000292 30 6 0.000000420 0.000000376 0.000000073 31 6 0.000000272 0.000000155 -0.000000033 32 1 -0.000000958 0.000000795 0.000001225 33 1 -0.000000594 0.000000430 0.000000657 34 1 0.000000163 0.000000154 0.000000055 35 1 0.000000149 -0.000000430 -0.000000472 36 1 -0.000000381 -0.000001235 -0.000000846 37 1 -0.000000628 -0.000001047 -0.000000525 38 1 -0.000000699 -0.000000854 -0.000000332 39 1 0.000000193 0.000000268 0.000000103 40 1 0.000000278 0.000000060 -0.000000079 41 1 0.000000595 0.000000826 0.000000368 42 1 0.000000791 0.000000928 0.000000347 43 1 0.000000351 0.000000244 0.000000010 44 1 -0.000000511 -0.000000215 0.000000086 45 1 -0.000000534 -0.000000245 0.000000078 46 1 0.000000853 0.000000074 -0.000000458 47 1 0.000000867 -0.000000371 -0.000000824 48 1 0.000000911 0.000000021 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000023 Search for a local minimum. Step number 109 out of a maximum of 270 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 10 11 12 13 14 15 109 DE= 4.23D-11 DEPred=-1.56D-12 R=-2.72D+01 Trust test=-2.72D+01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.00251 0.00310 0.00334 0.00770 Eigenvalues --- 0.00961 0.01117 0.01331 0.01471 0.01623 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02183 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02241 0.02255 0.02264 0.02293 0.02366 Eigenvalues --- 0.02468 0.02486 0.03109 0.03255 0.04153 Eigenvalues --- 0.04359 0.04612 0.04858 0.05110 0.05417 Eigenvalues --- 0.05523 0.05617 0.05981 0.06493 0.06604 Eigenvalues --- 0.07147 0.08241 0.08480 0.09531 0.12739 Eigenvalues --- 0.14956 0.15520 0.15806 0.15925 0.15996 Eigenvalues --- 0.16001 0.16003 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16026 0.16209 0.16907 0.18032 Eigenvalues --- 0.19024 0.19287 0.20716 0.21984 0.22051 Eigenvalues --- 0.22506 0.22980 0.23253 0.23507 0.23698 Eigenvalues --- 0.24063 0.24591 0.24841 0.24996 0.25004 Eigenvalues --- 0.25028 0.25256 0.25784 0.25854 0.26609 Eigenvalues --- 0.27255 0.28973 0.29375 0.29916 0.30195 Eigenvalues --- 0.32225 0.33498 0.34096 0.34439 0.34495 Eigenvalues --- 0.34578 0.34710 0.34787 0.34838 0.35363 Eigenvalues --- 0.35418 0.35442 0.35470 0.35479 0.35595 Eigenvalues --- 0.35671 0.35955 0.35970 0.36220 0.36562 Eigenvalues --- 0.38202 0.39823 0.41211 0.42289 0.42386 Eigenvalues --- 0.42989 0.43333 0.45405 0.45756 0.46236 Eigenvalues --- 0.46672 0.46808 0.46887 0.47230 0.47699 Eigenvalues --- 0.47902 0.48103 0.49331 0.51313 0.52247 Eigenvalues --- 0.52816 0.53443 0.54104 0.56097 0.59126 Eigenvalues --- 0.63663 0.66215 1.26965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.16012394D-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= 2.29789278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001257 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 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A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -3.12636 D102 0.01108 -0.00000 0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.936279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687832 2 9 0 -2.023073 10.801315 2.789515 3 9 0 2.366673 9.389045 -0.064359 4 8 0 1.086725 8.436989 4.451642 5 7 0 1.114477 11.198072 5.101788 6 7 0 2.091499 10.926225 5.992999 7 7 0 2.730217 12.591031 4.598075 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758083 4.204132 11.986496 10 6 0 3.034047 11.786219 5.648968 11 6 0 1.514408 12.187874 4.279503 12 6 0 -0.113712 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347737 8.334940 4.370523 15 6 0 -1.352045 7.106944 3.450613 16 6 0 -1.466694 7.890384 5.802420 17 6 0 -2.180350 7.281625 8.048478 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978135 4.688873 11.273377 20 6 0 0.127338 6.443668 8.683990 21 6 0 -0.105092 6.381580 10.065752 22 6 0 0.823493 5.805731 10.917167 23 6 0 2.016633 5.283169 10.397749 24 6 0 2.264244 5.348908 9.020071 25 6 0 1.326479 5.924129 8.176603 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280402 9.737404 0.642398 29 6 0 0.304992 10.513589 0.034950 30 6 0 -0.814915 10.866135 0.781477 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973749 11.838073 6.182007 33 1 0 0.894736 12.578358 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961762 4.133343 36 1 0 -2.730402 7.073618 8.954851 37 1 0 -1.012248 6.804120 10.485757 38 1 0 0.637287 5.764820 11.985026 39 1 0 3.188333 4.946646 8.618767 40 1 0 1.513950 5.969554 7.109694 41 1 0 1.956501 8.704824 2.401813 42 1 0 0.423440 10.832038 -0.994595 43 1 0 -1.610088 11.470838 0.359341 44 1 0 -0.937204 11.094422 4.812066 45 1 0 -0.271815 10.114799 6.132280 46 1 0 -0.462543 6.499244 3.630763 47 1 0 -2.238543 6.494191 3.634459 48 1 0 -1.357623 7.412365 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432462 3.917683 5.615127 2.836730 0.000000 6 N 5.892392 5.216092 6.255417 3.095424 1.350085 7 N 7.619864 5.391450 5.667731 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780960 4.364279 9 N 9.351798 12.709408 13.192516 9.045843 10.163811 10 C 7.179460 5.892450 6.231688 4.054996 2.080883 11 C 6.601104 4.081223 5.237265 3.779111 1.347518 12 C 4.085589 3.020717 5.826395 2.423343 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718241 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535972 4.994585 5.905711 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192199 11.590942 12.288603 8.010111 9.161408 20 C 3.984201 7.639254 9.498605 4.775618 6.034151 21 C 4.702319 8.726760 10.852356 6.096177 7.023310 22 C 6.076495 9.955778 11.653989 6.985401 7.936034 23 C 6.767349 10.230072 11.244396 6.794667 7.990441 24 C 6.296806 9.323608 9.942841 5.638559 7.133556 25 C 4.981338 8.001697 9.000062 4.499699 6.108511 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917097 2.344368 3.608288 4.794485 4.743187 31 C 5.596700 1.356071 4.067210 3.683607 3.709830 32 H 7.954264 6.967477 6.899096 4.785023 3.122804 33 H 6.805597 3.486276 4.993078 4.257190 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058724 6.829371 37 H 4.426879 8.731063 11.375583 6.594126 7.267523 38 H 6.775035 10.816710 12.700924 8.005895 8.782192 39 H 7.122250 9.768116 9.788091 5.827881 7.466616 40 H 4.922787 7.383793 7.992941 3.651849 5.615039 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354622 2.554323 4.508660 5.764023 5.476173 44 H 4.164293 2.314246 6.132164 3.359784 2.074628 45 H 3.481093 3.835660 6.773971 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170096 47 H 3.470083 4.394505 6.577953 3.936961 5.960058 48 H 4.611224 3.475400 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409207 6.406664 0.000000 9 N 9.158933 11.224320 7.634765 0.000000 10 C 1.321493 1.358091 5.699098 9.908408 0.000000 11 C 2.204736 1.319930 5.655034 11.321306 2.084722 12 C 2.427756 3.601762 3.378370 10.062862 3.467303 13 C 3.305711 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363446 6.779837 16 C 4.681174 6.415652 1.303872 8.895479 5.954641 17 C 5.979699 8.013036 2.306442 7.761697 7.296503 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220284 10.347232 6.488970 1.162684 9.055906 20 C 5.585041 7.826861 2.462587 5.394847 6.797292 21 C 6.485841 8.745956 3.731878 4.832666 7.653254 22 C 7.216282 9.466088 4.877219 3.510043 8.270835 23 C 7.159015 9.356830 5.091051 2.592506 8.116385 24 C 6.348187 8.498207 4.251779 3.513082 7.307251 25 C 5.511293 7.695708 2.870737 4.835946 6.608239 26 C 4.061642 4.396078 4.436533 11.371205 4.692275 27 C 4.445006 4.492915 5.196915 11.546145 4.820962 28 C 5.540768 5.088471 6.546516 12.862526 5.686709 29 C 6.233797 5.569524 7.218165 13.948926 6.370599 30 C 5.967480 5.487226 6.696535 13.814740 6.273239 31 C 4.950142 4.922776 5.370146 12.591620 5.485174 32 H 2.100013 2.149920 6.310256 9.592480 1.081600 33 H 3.233526 2.147043 6.159785 12.272525 3.144871 34 H 3.195936 4.960896 1.948205 8.181633 4.320569 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845866 8.901782 3.349730 7.715261 8.146555 37 H 6.841774 9.064170 4.071616 5.636330 8.036687 38 H 8.041096 10.273488 5.836193 3.489286 9.063517 39 H 6.622165 8.649420 4.892461 3.495360 7.458101 40 H 5.113625 7.185506 2.522721 5.651199 6.186923 41 H 4.224862 4.530431 4.941352 10.740953 4.604358 42 H 7.184550 6.300257 8.291609 14.951846 7.201573 43 H 6.762874 6.169275 7.455340 14.724572 7.046106 44 H 3.255140 3.966814 4.099974 10.999740 4.117017 45 H 2.502611 4.183026 2.764902 9.243804 3.735768 46 H 5.630404 6.945451 2.992432 9.638438 6.652173 47 H 6.629849 7.923925 3.467626 10.533775 7.737184 48 H 6.094500 6.953719 4.181371 11.328567 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206087 4.787701 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358175 8.983868 8.944990 8.925041 9.262459 20 C 7.370168 5.371395 5.292236 4.935459 5.478754 21 C 8.355627 6.411073 6.535336 6.147798 6.770606 22 C 9.234051 7.494132 7.604143 7.346407 7.885147 23 C 9.239053 7.691970 7.643399 7.547168 7.933274 24 C 8.355040 6.849499 6.613081 6.601598 6.869286 25 C 7.379512 5.649073 5.356430 5.239245 5.559543 26 C 3.316252 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582794 2.533334 3.623907 3.667926 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720397 5.084928 4.352898 5.125935 5.100761 30 C 4.405556 4.397897 3.851229 4.424036 4.641585 31 C 3.710746 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880654 5.914856 34 H 4.332835 2.645472 1.924003 2.496190 3.096277 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126064 5.746094 5.880045 4.951643 5.674295 37 H 8.595719 6.557796 6.822911 6.312848 7.049852 38 H 10.069759 8.353932 8.565228 8.278073 8.865378 39 H 8.606197 7.310123 6.956992 7.078421 7.210529 40 H 6.832093 5.163024 4.640583 4.613823 4.785024 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553793 6.132875 5.436723 6.177139 6.065356 43 H 5.064019 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722971 3.030870 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424597 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543670 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314054 6.775111 27 C 4.875677 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217203 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732515 7.881489 6.995810 8.833140 7.081978 33 H 5.738243 7.638315 7.222412 11.280748 8.078415 34 H 2.456342 4.208235 3.193652 7.119451 3.801505 35 H 2.118839 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606811 2.938857 37 H 4.829093 2.744595 2.729524 4.584514 2.162162 38 H 6.867996 5.073084 4.649780 2.672765 3.408477 39 H 6.186007 5.882186 4.633841 2.675366 3.408082 40 H 3.779259 4.031216 2.684854 4.595675 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516696 8.774824 8.669029 13.644157 9.878810 44 H 3.395147 5.153368 5.022546 9.905023 6.144475 45 H 2.546481 3.916784 3.536382 8.150688 4.488625 46 H 2.767613 4.804080 4.193190 8.574686 5.087844 47 H 2.691683 4.484082 4.393338 9.424752 5.576532 48 H 3.436137 5.708149 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045133 9.089737 9.051076 7.944759 6.731763 27 C 8.715145 9.626735 9.389009 8.169851 7.082016 28 C 10.098552 11.010799 10.749377 9.508536 8.444373 29 C 10.856273 11.868252 11.733482 10.547275 9.401760 30 C 10.335030 11.446584 11.474313 10.382459 9.148600 31 C 8.979830 10.114782 10.203106 9.163141 7.898180 32 H 7.841794 8.290658 8.035518 7.286033 6.779468 33 H 9.094839 10.055946 10.113116 9.207931 8.153741 34 H 5.126632 6.019102 5.867295 4.751562 3.563626 35 H 6.803735 8.074426 8.405833 7.547950 6.172322 36 H 2.933474 4.253045 5.274656 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269437 9.066405 8.697489 7.426858 6.440294 42 H 11.933867 12.934986 12.771597 11.564895 10.440973 43 H 11.062549 12.226343 12.337341 11.291445 10.024919 44 H 7.106653 8.266957 8.584618 7.808170 6.570868 45 H 5.425581 6.531685 6.839288 6.122471 4.929048 46 H 6.445983 7.431455 7.308710 6.148437 4.918945 47 H 6.776859 7.930187 8.081781 7.112776 5.802191 48 H 7.834090 8.936223 8.936440 7.821892 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280134 7.282972 33 H 3.139220 3.621661 4.036805 4.063081 3.627603 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342894 9.153843 10.523883 11.167571 10.521974 38 H 10.066872 10.649196 12.035374 12.863341 12.395636 39 H 8.171900 8.212943 9.498107 10.629508 10.606105 40 H 5.914407 6.148781 7.488468 8.494812 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951176 4.913303 0.000000 35 H 2.828817 7.122948 4.811889 3.496324 0.000000 36 H 7.851832 8.679536 8.565713 5.249571 5.203898 37 H 9.143915 8.289940 9.273604 5.652640 6.815315 38 H 11.048055 9.038330 10.897433 7.041303 8.943660 39 H 9.463316 7.351629 9.479823 5.038513 8.087408 40 H 7.142079 6.430454 7.563311 2.781868 5.629948 41 H 3.369128 5.308145 4.159717 3.167093 4.521332 42 H 3.390762 8.069722 4.830285 6.932729 6.061384 43 H 2.135737 8.075738 4.155201 6.558952 4.571774 44 H 2.797204 5.152399 2.705773 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249163 7.395447 6.230514 2.672559 3.062344 47 H 4.431902 8.581354 6.845224 3.908536 2.517635 48 H 3.069274 7.893229 5.738731 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316970 0.000000 38 H 4.715531 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298369 4.957753 2.475318 0.000000 41 H 8.220110 8.819086 10.110485 7.368299 5.462755 42 H 11.093418 12.250869 13.935314 11.605999 9.513804 43 H 9.719746 11.166018 13.144044 11.567543 9.251541 44 H 6.045254 7.113585 9.073866 8.325034 6.127931 45 H 4.822898 5.519202 7.348702 6.698138 4.618155 46 H 5.815411 6.883753 8.458292 6.373354 4.036094 47 H 5.374405 6.967075 8.861960 7.529224 5.141372 48 H 6.704210 8.114515 9.926687 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496667 6.399375 6.061008 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557228 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823274433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000007 -0.000004 0.000006 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2205 1118. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 -0.000000998 -0.000000818 2 9 0.000000048 -0.000000215 -0.000000214 3 9 0.000000970 0.000001268 0.000000526 4 8 0.000000221 0.000000324 0.000000114 5 7 -0.000000540 0.000000292 0.000000311 6 7 -0.000000709 0.000000342 0.000000906 7 7 -0.000000949 0.000000633 0.000000975 8 7 0.000000099 -0.000000328 -0.000000406 9 7 -0.000000370 -0.000000053 0.000000064 10 6 -0.000000794 0.000000634 0.000000984 11 6 -0.000000611 0.000000580 0.000000846 12 6 -0.000000448 -0.000000115 0.000000165 13 6 0.000000144 0.000000122 0.000000007 14 6 0.000000251 -0.000000275 -0.000000289 15 6 0.000000749 -0.000000129 -0.000000560 16 6 -0.000000093 -0.000000390 -0.000000602 17 6 -0.000000292 -0.000000950 -0.000000708 18 6 -0.000000189 -0.000000654 -0.000000303 19 6 -0.000000118 -0.000000276 0.000000157 20 6 -0.000000197 -0.000000479 -0.000000408 21 6 -0.000000450 -0.000000763 -0.000000279 22 6 -0.000000444 -0.000000655 -0.000000255 23 6 -0.000000365 -0.000000222 -0.000000157 24 6 0.000000028 -0.000000044 -0.000000060 25 6 0.000000157 -0.000000192 -0.000000159 26 6 0.000000315 0.000000324 0.000000070 27 6 0.000000524 0.000000701 0.000000305 28 6 0.000000711 0.000000892 0.000000409 29 6 0.000000649 0.000000770 0.000000248 30 6 0.000000398 0.000000379 0.000000104 31 6 0.000000204 0.000000169 0.000000074 32 1 -0.000000953 0.000000779 0.000001235 33 1 -0.000000528 0.000000374 0.000000750 34 1 0.000000148 0.000000176 0.000000051 35 1 0.000000196 -0.000000454 -0.000000469 36 1 -0.000000370 -0.000001251 -0.000000830 37 1 -0.000000657 -0.000000991 -0.000000516 38 1 -0.000000687 -0.000000825 -0.000000331 39 1 0.000000214 0.000000226 0.000000088 40 1 0.000000267 0.000000045 -0.000000177 41 1 0.000000597 0.000000826 0.000000365 42 1 0.000000792 0.000000930 0.000000336 43 1 0.000000349 0.000000245 0.000000002 44 1 -0.000000455 -0.000000228 0.000000108 45 1 -0.000000523 -0.000000236 0.000000129 46 1 0.000000892 0.000000049 -0.000000452 47 1 0.000000884 -0.000000367 -0.000000828 48 1 0.000000915 0.000000012 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 Search for a local minimum. Step number 110 out of a maximum of 270 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 11 12 13 14 15 110 DE= 2.14D-11 DEPred=-1.94D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00248 0.00279 0.00311 0.00339 0.00767 Eigenvalues --- 0.00963 0.01116 0.01327 0.01466 0.01622 Eigenvalues --- 0.01797 0.01879 0.02009 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02205 0.02228 0.02232 Eigenvalues --- 0.02241 0.02255 0.02264 0.02293 0.02365 Eigenvalues --- 0.02467 0.02486 0.03109 0.03253 0.04153 Eigenvalues --- 0.04349 0.04610 0.04849 0.05109 0.05413 Eigenvalues --- 0.05519 0.05617 0.05982 0.06437 0.06601 Eigenvalues --- 0.07141 0.08215 0.08457 0.09523 0.12734 Eigenvalues --- 0.14868 0.15499 0.15799 0.15925 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16014 0.16024 0.16208 0.16859 0.18012 Eigenvalues --- 0.19020 0.19259 0.20724 0.21913 0.22049 Eigenvalues --- 0.22496 0.22980 0.23241 0.23505 0.23688 Eigenvalues --- 0.24039 0.24588 0.24808 0.24990 0.24996 Eigenvalues --- 0.25027 0.25224 0.25778 0.25853 0.26503 Eigenvalues --- 0.27227 0.28963 0.29371 0.29916 0.30196 Eigenvalues --- 0.32224 0.33496 0.34082 0.34434 0.34492 Eigenvalues --- 0.34575 0.34703 0.34785 0.34832 0.35363 Eigenvalues --- 0.35418 0.35441 0.35470 0.35478 0.35598 Eigenvalues --- 0.35670 0.35956 0.35971 0.36215 0.36562 Eigenvalues --- 0.38203 0.39794 0.41131 0.42271 0.42386 Eigenvalues --- 0.42990 0.43308 0.45401 0.45711 0.46227 Eigenvalues --- 0.46657 0.46807 0.46886 0.47225 0.47687 Eigenvalues --- 0.47902 0.48100 0.49308 0.51298 0.52173 Eigenvalues --- 0.52805 0.53443 0.54106 0.56072 0.59100 Eigenvalues --- 0.63620 0.66195 1.26911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.42335026D-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= 2.48125140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003142 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08831 -0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00000 0.00000 3.11733 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 -0.00000 0.00000 0.00000 0.00000 3.11116 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.190135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961552 7.975974 6.687836 2 9 0 -2.023077 10.801304 2.789509 3 9 0 2.366687 9.389060 -0.064351 4 8 0 1.086730 8.436998 4.451646 5 7 0 1.114463 11.198083 5.101789 6 7 0 2.091484 10.926247 5.993004 7 7 0 2.730192 12.591054 4.598077 8 7 0 -0.482870 7.381286 6.490170 9 7 0 3.758072 4.204099 11.986489 10 6 0 3.034026 11.786248 5.648973 11 6 0 1.514387 12.187887 4.279504 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347731 8.334933 4.370520 15 6 0 -1.352027 7.106935 3.450614 16 6 0 -1.466690 7.890382 5.802418 17 6 0 -2.180342 7.281641 8.048482 18 6 0 -0.859626 7.036330 7.770413 19 6 0 2.978127 4.688847 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105065 6.381625 10.065757 22 6 0 0.823516 5.805769 10.917171 23 6 0 2.016628 5.283152 10.397745 24 6 0 2.264216 5.348843 9.020061 25 6 0 1.326455 5.924072 8.176594 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174317 9.306650 1.956447 28 6 0 1.280411 9.737412 0.642402 29 6 0 0.304998 10.513590 0.034951 30 6 0 -0.814914 10.866130 0.781475 31 6 0 -0.918333 10.434426 2.093901 32 1 0 3.973726 11.838111 6.182014 33 1 0 0.894714 12.578363 3.484231 34 1 0 0.938638 8.021954 5.322108 35 1 0 -2.212216 8.961750 4.133335 36 1 0 -2.730391 7.073640 8.954859 37 1 0 -1.012199 6.804210 10.485766 38 1 0 0.637329 5.764895 11.985034 39 1 0 3.188284 4.946538 8.618751 40 1 0 1.513907 5.969461 7.109679 41 1 0 1.956512 8.704837 2.401821 42 1 0 0.423447 10.832039 -0.994593 43 1 0 -1.610089 11.470828 0.359335 44 1 0 -0.937218 11.094417 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462522 6.499240 3.630770 47 1 0 -2.238523 6.494178 3.634457 48 1 0 -1.357601 7.412354 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905118 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432442 3.917682 5.615126 2.836732 0.000000 6 N 5.892374 5.216091 6.255416 3.095428 1.350085 7 N 7.619843 5.391447 5.667728 4.469742 2.191957 8 N 2.556675 5.269122 7.423805 2.780962 4.364288 9 N 9.351797 12.709416 13.192518 9.045848 10.163837 10 C 7.179442 5.892448 6.231687 4.055000 2.080882 11 C 6.601084 4.081219 5.237263 3.779113 1.347518 12 C 4.085569 3.020717 5.826395 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718253 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330052 9.535972 4.994581 5.905697 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590948 12.288605 8.010116 9.161431 20 C 3.984200 7.639255 9.498604 4.775619 6.034158 21 C 4.702320 8.726747 10.852342 6.096161 7.023282 22 C 6.076496 9.955770 11.653977 6.985389 7.936017 23 C 6.767347 10.230077 11.244398 6.794670 7.990461 24 C 6.296804 9.323625 9.942856 5.638580 7.133610 25 C 4.981336 8.001715 9.000078 4.499722 6.108564 26 C 5.261458 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942726 5.176545 30 C 6.917092 2.344368 3.608288 4.794485 4.743185 31 C 5.596693 1.356071 4.067210 3.683607 3.709828 32 H 7.954246 6.967475 6.899094 4.785027 3.122804 33 H 6.805576 3.486271 4.993075 4.257190 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239290 10.615438 6.058720 6.829354 37 H 4.426881 8.731037 11.375556 6.594096 7.267463 38 H 6.775037 10.816694 12.700903 8.005875 8.782155 39 H 7.122247 9.768144 9.788120 5.827916 7.466698 40 H 4.922782 7.383823 7.992972 3.651898 5.615129 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867641 4.506202 2.593014 5.986459 6.146330 43 H 7.354616 2.554323 4.508660 5.764023 5.476170 44 H 4.164269 2.314247 6.132166 3.359784 2.074628 45 H 3.481073 3.835662 6.773970 2.735912 2.038921 46 H 4.215631 4.653042 5.478084 2.613222 5.170097 47 H 3.470103 4.394506 6.577954 3.936960 5.960059 48 H 4.611235 3.475404 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406674 0.000000 9 N 9.158966 11.224357 7.634765 0.000000 10 C 1.321493 1.358091 5.699110 9.908447 0.000000 11 C 2.204736 1.319930 5.655042 11.321335 2.084722 12 C 2.427756 3.601762 3.378376 10.062878 3.467303 13 C 3.305713 4.411514 2.978563 10.030042 4.294136 14 C 4.601691 5.898797 2.479989 10.056640 5.722395 15 C 5.736607 6.932298 3.173264 10.363433 6.779839 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979686 8.013021 2.306443 7.761696 7.296490 18 C 5.196122 7.335221 1.378391 6.864398 6.497904 19 C 8.220315 10.347266 6.488971 1.162684 9.055942 20 C 5.585052 7.826871 2.462587 5.394847 6.797304 21 C 6.485810 8.745926 3.731874 4.832666 7.653223 22 C 7.216263 9.466069 4.877216 3.510043 8.270816 23 C 7.159041 9.356856 5.091051 2.592507 8.116415 24 C 6.348255 8.498276 4.251782 3.513082 7.307327 25 C 5.511360 7.695772 2.870741 4.835946 6.608311 26 C 4.061642 4.396076 4.436534 11.371211 4.692274 27 C 4.445006 4.492913 5.196916 11.546149 4.820962 28 C 5.540768 5.088468 6.546516 12.862529 5.686707 29 C 6.233796 5.569519 7.218166 13.948931 6.370596 30 C 5.967478 5.487221 6.696536 13.814746 6.273236 31 C 4.950141 4.922772 5.370147 12.591626 5.485171 32 H 2.100013 2.149920 6.310269 9.592527 1.081600 33 H 3.233526 2.147043 6.159790 12.272551 3.144870 34 H 3.195946 4.960904 1.948207 8.181638 4.320579 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845849 8.901763 3.349730 7.715258 8.146537 37 H 6.841706 9.064102 4.071608 5.636332 8.036616 38 H 8.041054 10.273444 5.836189 3.489287 9.063471 39 H 6.622269 8.649526 4.892467 3.495359 7.458218 40 H 5.113735 7.185611 2.522729 5.651199 6.187038 41 H 4.224864 4.530431 4.941353 10.740956 4.604359 42 H 7.184549 6.300251 8.291610 14.951850 7.201570 43 H 6.762872 6.169269 7.455341 14.724578 7.046103 44 H 3.255139 3.966814 4.099977 10.999754 4.117016 45 H 2.502610 4.183026 2.764909 9.243819 3.735767 46 H 5.630407 6.945453 2.992422 9.638420 6.652176 47 H 6.629852 7.923926 3.467618 10.533758 7.737186 48 H 6.094501 6.953718 4.181364 11.328553 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206072 4.787687 4.820750 3.915364 4.675150 18 C 6.660400 4.388098 4.276858 3.672042 4.348346 19 C 10.358201 8.983882 8.944995 8.925040 9.262446 20 C 7.370175 5.371398 5.292237 4.935458 5.478748 21 C 8.355599 6.411049 6.535320 6.147793 6.770606 22 C 9.234033 7.494116 7.604132 7.346402 7.885144 23 C 9.239074 7.691981 7.643404 7.547166 7.933262 24 C 8.355097 6.849536 6.613101 6.601600 6.869268 25 C 7.379567 5.649110 5.356452 5.239248 5.559525 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720394 5.084929 4.352898 5.125936 5.100763 30 C 4.405552 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332841 2.645475 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126045 5.746078 5.880039 4.951644 5.674303 37 H 8.595656 6.557746 6.822881 6.312838 7.049857 38 H 10.069720 8.353902 8.565209 8.278067 8.865379 39 H 8.606285 7.310179 6.957024 7.078427 7.210505 40 H 6.832183 5.163089 4.640623 4.613830 4.784996 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553789 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718857 1.402549 22 C 5.979244 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314058 6.775111 27 C 4.875676 7.243431 6.564562 10.553810 7.385978 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579041 8.991057 8.560669 12.937362 9.560425 30 C 5.872798 8.217199 7.969606 12.752485 9.104712 31 C 4.530558 6.854908 6.616139 11.508986 7.774888 32 H 6.732517 7.881476 6.995813 8.833182 7.081992 33 H 5.738239 7.638300 7.222409 11.280770 8.078420 34 H 2.456341 4.208232 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829087 2.744603 2.729523 4.584515 2.162161 38 H 6.867994 5.073088 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031209 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791643 6.922746 42 H 7.643646 10.057946 9.637376 13.955936 10.631109 43 H 6.516694 8.774819 8.669027 13.644162 9.878810 44 H 3.395141 5.153350 5.022541 9.905036 6.144475 45 H 2.546479 3.916768 3.536378 8.150702 4.488628 46 H 2.767613 4.804086 4.193185 8.574669 5.087834 47 H 2.691685 4.484095 4.393338 9.424737 5.576526 48 H 3.436137 5.708155 5.405109 10.243394 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045119 9.089726 9.051079 7.944778 6.731782 27 C 8.715130 9.626723 9.389011 8.169869 7.082034 28 C 10.098538 11.010787 10.749379 9.508552 8.444390 29 C 10.856259 11.868241 11.733485 10.547291 9.401776 30 C 10.335016 11.446573 11.474316 10.382475 9.148616 31 C 8.979816 10.114772 10.203110 9.163158 7.898197 32 H 7.841763 8.290638 8.035553 7.286119 6.779546 33 H 9.094812 10.055928 10.113134 9.207981 8.153788 34 H 5.126617 6.019091 5.867298 4.751582 3.563650 35 H 6.803731 8.074424 8.405834 7.547955 6.172327 36 H 2.933482 4.253049 5.274653 5.284437 4.287798 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269421 9.066392 8.697491 7.426875 6.440313 42 H 11.933854 12.934975 12.771599 11.564911 10.440988 43 H 11.062536 12.226333 12.337345 11.291461 10.024935 44 H 7.106629 8.266940 8.584628 7.808203 6.570901 45 H 5.425555 6.531668 6.839299 6.122508 4.929088 46 H 6.445981 7.431449 7.308694 6.148412 4.918920 47 H 6.776867 7.930190 8.081767 7.112748 5.802163 48 H 7.834089 8.936218 8.936429 7.821875 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280130 7.282969 33 H 3.139216 3.621659 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302251 8.319306 9.606204 10.030534 9.211745 37 H 8.342866 9.153815 10.523856 11.167544 10.521947 38 H 10.066853 10.649176 12.035354 12.863321 12.395618 39 H 8.171930 8.212974 9.498136 10.629536 10.606133 40 H 5.914443 6.148817 7.488501 8.494843 8.333484 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492439 5.717570 6.137522 5.430521 46 H 3.323270 3.655701 4.738556 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133150 4.160086 0.000000 34 H 4.437306 4.951187 4.913307 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851827 8.679518 8.565695 5.249567 5.203898 37 H 9.143887 8.289866 9.273546 5.652612 6.815306 38 H 11.048037 9.038282 10.897396 7.041284 8.943655 39 H 9.463345 7.351761 9.479901 5.038546 8.087416 40 H 7.142111 6.430577 7.563390 2.781919 5.629957 41 H 3.369128 5.308146 4.159715 3.167092 4.521331 42 H 3.390762 8.069718 4.830281 6.932728 6.061382 43 H 2.135737 8.075734 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395450 6.230514 2.672552 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738729 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.715540 2.459456 0.000000 39 H 6.298274 4.957898 4.302202 0.000000 40 H 4.757938 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819058 10.110464 7.368331 5.462794 42 H 11.093416 12.250842 13.935294 11.606026 9.513833 43 H 9.719741 11.165992 13.144026 11.567571 9.251569 44 H 6.045235 7.113535 9.073835 8.325086 6.127987 45 H 4.822880 5.519148 7.348670 6.698194 4.618222 46 H 5.815419 6.883758 8.458290 6.373322 4.036057 47 H 5.374421 6.967096 8.861971 7.529184 5.141326 48 H 6.704218 8.114518 9.926685 8.087041 5.700437 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400704 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820846184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000011 -0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1400 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1111 587. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000382 -0.000000937 -0.000000718 2 9 -0.000000016 -0.000000186 -0.000000142 3 9 0.000000943 0.000001263 0.000000556 4 8 0.000000251 0.000000290 0.000000186 5 7 -0.000000567 0.000000217 0.000000753 6 7 -0.000000715 0.000000382 0.000000512 7 7 -0.000000656 0.000000818 0.000001108 8 7 -0.000000017 -0.000000390 -0.000000121 9 7 -0.000000287 -0.000000106 0.000000140 10 6 -0.000000874 0.000000562 0.000001110 11 6 -0.000000768 0.000000278 0.000000697 12 6 -0.000000330 0.000000005 0.000000179 13 6 0.000000077 0.000000073 0.000000038 14 6 0.000000320 -0.000000205 -0.000000496 15 6 0.000000775 -0.000000140 -0.000000562 16 6 0.000000362 -0.000000607 -0.000000299 17 6 -0.000000053 -0.000001050 -0.000000692 18 6 -0.000000022 -0.000000562 -0.000000660 19 6 -0.000000152 -0.000000244 0.000000127 20 6 -0.000000215 -0.000000489 -0.000000341 21 6 -0.000000442 -0.000000739 -0.000000583 22 6 -0.000000701 -0.000000568 -0.000000239 23 6 -0.000000252 -0.000000280 -0.000000120 24 6 0.000000052 0.000000007 -0.000000232 25 6 -0.000000126 -0.000000032 -0.000000168 26 6 0.000000288 0.000000301 0.000000121 27 6 0.000000568 0.000000684 0.000000275 28 6 0.000000687 0.000000939 0.000000333 29 6 0.000000669 0.000000733 0.000000290 30 6 0.000000425 0.000000377 0.000000071 31 6 0.000000234 0.000000184 -0.000000040 32 1 -0.000000945 0.000000792 0.000001223 33 1 -0.000000597 0.000000461 0.000000640 34 1 0.000000147 0.000000175 0.000000041 35 1 0.000000135 -0.000000398 -0.000000483 36 1 -0.000000405 -0.000001218 -0.000000876 37 1 -0.000000607 -0.000001096 -0.000000521 38 1 -0.000000690 -0.000000883 -0.000000281 39 1 0.000000264 0.000000257 0.000000107 40 1 0.000000302 0.000000063 -0.000000025 41 1 0.000000595 0.000000820 0.000000364 42 1 0.000000788 0.000000929 0.000000351 43 1 0.000000354 0.000000246 0.000000013 44 1 -0.000000520 -0.000000211 0.000000084 45 1 -0.000000533 -0.000000250 0.000000052 46 1 0.000000875 0.000000077 -0.000000441 47 1 0.000000857 -0.000000373 -0.000000813 48 1 0.000000908 0.000000030 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000059 Search for a local minimum. Step number 111 out of a maximum of 270 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 12 13 14 15 111 DE= -4.09D-11 DEPred=-1.19D-11 R= 3.44D+00 Trust test= 3.44D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00182 0.00250 0.00312 0.00331 0.00773 Eigenvalues --- 0.00960 0.01121 0.01333 0.01479 0.01623 Eigenvalues --- 0.01798 0.01879 0.02007 0.02055 0.02069 Eigenvalues --- 0.02129 0.02141 0.02171 0.02177 0.02183 Eigenvalues --- 0.02192 0.02204 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02294 0.02367 Eigenvalues --- 0.02469 0.02486 0.03110 0.03256 0.04154 Eigenvalues --- 0.04364 0.04615 0.04869 0.05110 0.05428 Eigenvalues --- 0.05530 0.05618 0.05977 0.06407 0.06608 Eigenvalues --- 0.07173 0.08245 0.08496 0.09540 0.12752 Eigenvalues --- 0.15082 0.15569 0.15810 0.15923 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16014 0.16031 0.16216 0.16992 0.18041 Eigenvalues --- 0.19018 0.19316 0.20702 0.22031 0.22060 Eigenvalues --- 0.22518 0.22982 0.23278 0.23530 0.23731 Eigenvalues --- 0.24074 0.24593 0.24848 0.24996 0.25011 Eigenvalues --- 0.25033 0.25272 0.25794 0.25853 0.26704 Eigenvalues --- 0.27323 0.28988 0.29383 0.29930 0.30230 Eigenvalues --- 0.32253 0.33504 0.34109 0.34454 0.34499 Eigenvalues --- 0.34578 0.34716 0.34793 0.34860 0.35364 Eigenvalues --- 0.35418 0.35442 0.35470 0.35482 0.35596 Eigenvalues --- 0.35674 0.35955 0.35975 0.36218 0.36577 Eigenvalues --- 0.38273 0.39895 0.41266 0.42369 0.42385 Eigenvalues --- 0.42989 0.43363 0.45403 0.45788 0.46298 Eigenvalues --- 0.46678 0.46810 0.46909 0.47243 0.47728 Eigenvalues --- 0.47979 0.48111 0.49400 0.51390 0.52284 Eigenvalues --- 0.52933 0.53455 0.54109 0.56113 0.59174 Eigenvalues --- 0.63762 0.66263 1.27033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.24883938D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38388 0.61612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001974 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 -0.00000 0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 -0.00000 0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.072610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975962 6.687833 2 9 0 -2.023074 10.801312 2.789513 3 9 0 2.366678 9.389051 -0.064357 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114472 11.198076 5.101789 6 7 0 2.091494 10.926234 5.993001 7 7 0 2.730208 12.591039 4.598074 8 7 0 -0.482872 7.381291 6.490172 9 7 0 3.758079 4.204120 11.986494 10 6 0 3.034040 11.786230 5.648969 11 6 0 1.514400 12.187879 4.279503 12 6 0 -0.113715 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334938 4.370522 15 6 0 -1.352038 7.106941 3.450613 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180347 7.281629 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978132 4.688864 11.273375 20 6 0 0.127339 6.443667 8.683990 21 6 0 -0.105082 6.381597 10.065754 22 6 0 0.823502 5.805746 10.917169 23 6 0 2.016631 5.283163 10.397748 24 6 0 2.264233 5.348884 9.020067 25 6 0 1.326470 5.924107 8.176600 26 6 0 0.056268 9.652058 2.717140 27 6 0 1.174312 9.306645 1.956444 28 6 0 1.280405 9.737407 0.642399 29 6 0 0.304994 10.513590 0.034950 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973741 11.838087 6.182008 33 1 0 0.894728 12.578359 3.484232 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212218 8.961758 4.133340 36 1 0 -2.730399 7.073623 8.954853 37 1 0 -1.012230 6.804154 10.485760 38 1 0 0.637303 5.764849 11.985029 39 1 0 3.188315 4.946605 8.618762 40 1 0 1.513934 5.969518 7.109689 41 1 0 1.956505 8.704829 2.401816 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470835 0.359339 44 1 0 -0.937209 11.094420 4.812066 45 1 0 -0.271816 10.114799 6.132280 46 1 0 -0.462535 6.499243 3.630765 47 1 0 -2.238535 6.494186 3.634458 48 1 0 -1.357614 7.412361 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432456 3.917682 5.615127 2.836731 0.000000 6 N 5.892387 5.216091 6.255417 3.095426 1.350085 7 N 7.619858 5.391448 5.667729 4.469740 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364283 9 N 9.351798 12.709411 13.192517 9.045845 10.163821 10 C 7.179455 5.892449 6.231687 4.054998 2.080882 11 C 6.601098 4.081220 5.237264 3.779112 1.347518 12 C 4.085583 3.020717 5.826395 2.423343 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718245 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330057 9.535972 4.994584 5.905707 18 C 2.544208 6.351226 8.793633 4.094435 5.323418 19 C 8.192199 11.590944 12.288604 8.010113 9.161417 20 C 3.984201 7.639254 9.498605 4.775619 6.034154 21 C 4.702319 8.726755 10.852351 6.096171 7.023299 22 C 6.076496 9.955775 11.653985 6.985397 7.936028 23 C 6.767348 10.230074 11.244397 6.794668 7.990449 24 C 6.296805 9.323614 9.942847 5.638567 7.133577 25 C 4.981337 8.001704 9.000068 4.499708 6.108531 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743186 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954259 6.967475 6.899094 4.785024 3.122804 33 H 6.805590 3.486273 4.993076 4.257190 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188609 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450925 7.239295 10.615439 6.058723 6.829367 37 H 4.426880 8.731053 11.375573 6.594115 7.267500 38 H 6.775036 10.816703 12.700916 8.005888 8.782178 39 H 7.122249 9.768127 9.788102 5.827894 7.466647 40 H 4.922785 7.383804 7.992953 3.651868 5.615074 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476171 44 H 4.164285 2.314246 6.132166 3.359784 2.074628 45 H 3.481088 3.835661 6.773970 2.735913 2.038921 46 H 4.215623 4.653040 5.478080 2.613222 5.170097 47 H 3.470089 4.394506 6.577952 3.936960 5.960058 48 H 4.611227 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406668 0.000000 9 N 9.158945 11.224334 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908423 0.000000 11 C 2.204736 1.319930 5.655036 11.321317 2.084722 12 C 2.427756 3.601762 3.378372 10.062868 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294135 14 C 4.601689 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932297 3.173269 10.363442 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979696 8.013032 2.306442 7.761697 7.296500 18 C 5.196122 7.335222 1.378391 6.864399 6.497904 19 C 8.220296 10.347245 6.488971 1.162684 9.055919 20 C 5.585046 7.826866 2.462587 5.394848 6.797297 21 C 6.485830 8.745946 3.731876 4.832666 7.653243 22 C 7.216275 9.466081 4.877218 3.510043 8.270828 23 C 7.159025 9.356840 5.091051 2.592507 8.116397 24 C 6.348213 8.498234 4.251781 3.513082 7.307280 25 C 5.511319 7.695733 2.870739 4.835946 6.608267 26 C 4.061642 4.396076 4.436533 11.371207 4.692274 27 C 4.445006 4.492913 5.196916 11.546147 4.820961 28 C 5.540768 5.088469 6.546516 12.862528 5.686708 29 C 6.233797 5.569521 7.218165 13.948928 6.370597 30 C 5.967479 5.487222 6.696535 13.814743 6.273237 31 C 4.950141 4.922773 5.370146 12.591623 5.485172 32 H 2.100013 2.149920 6.310261 9.592498 1.081600 33 H 3.233526 2.147043 6.159786 12.272535 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320572 35 H 5.083251 6.149409 3.323127 10.952242 6.148007 36 H 6.845862 8.901777 3.349730 7.715260 8.146551 37 H 6.841749 9.064145 4.071613 5.636331 8.036661 38 H 8.041080 10.273472 5.836191 3.489287 9.063500 39 H 6.622205 8.649460 4.892464 3.495360 7.458146 40 H 5.113668 7.185546 2.522724 5.651199 6.186967 41 H 4.224864 4.530431 4.941353 10.740954 4.604358 42 H 7.184550 6.300253 8.291610 14.951848 7.201571 43 H 6.762872 6.169271 7.455340 14.724575 7.046104 44 H 3.255140 3.966814 4.099974 10.999745 4.117017 45 H 2.502611 4.183026 2.764904 9.243809 3.735767 46 H 5.630406 6.945450 2.992429 9.638432 6.652174 47 H 6.629851 7.923925 3.467623 10.533769 7.737185 48 H 6.094500 6.953718 4.181368 11.328563 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206082 4.787696 4.820753 3.915364 4.675145 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358185 8.983873 8.944992 8.925041 9.262455 20 C 7.370171 5.371396 5.292236 4.935459 5.478752 21 C 8.355617 6.411063 6.535330 6.147796 6.770606 22 C 9.234044 7.494125 7.604139 7.346405 7.885146 23 C 9.239061 7.691974 7.643401 7.547167 7.933270 24 C 8.355062 6.849513 6.613089 6.601599 6.869280 25 C 7.379533 5.649086 5.356438 5.239246 5.559537 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100761 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332837 2.645473 1.924004 2.496190 3.096275 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126059 5.746090 5.880044 4.951643 5.674297 37 H 8.595695 6.557777 6.822900 6.312844 7.049854 38 H 10.069744 8.353920 8.565221 8.278071 8.865379 39 H 8.606230 7.310144 6.957004 7.078424 7.210521 40 H 6.832127 5.163049 4.640598 4.613826 4.785014 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064016 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314056 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130566 8.535670 7.917332 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104712 31 C 4.530559 6.854911 6.616140 11.508983 7.774887 32 H 6.732516 7.881487 6.995812 8.833157 7.081984 33 H 5.738241 7.638310 7.222411 11.280756 8.078417 34 H 2.456342 4.208235 3.193652 7.119453 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744598 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672766 3.408477 39 H 6.186009 5.882184 4.633841 2.675366 3.408082 40 H 3.779261 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955935 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153362 5.022544 9.905027 6.144474 45 H 2.546481 3.916779 3.536380 8.150693 4.488626 46 H 2.767613 4.804081 4.193188 8.574681 5.087840 47 H 2.691683 4.484086 4.393338 9.424747 5.576530 48 H 3.436137 5.708151 5.405111 10.243403 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045128 9.089732 9.051077 7.944767 6.731770 27 C 8.715139 9.626731 9.389010 8.169858 7.082023 28 C 10.098547 11.010795 10.749378 9.508542 8.444380 29 C 10.856268 11.868248 11.733483 10.547281 9.401766 30 C 10.335025 11.446580 11.474314 10.382465 9.148606 31 C 8.979824 10.114778 10.203108 9.163147 7.898187 32 H 7.841783 8.290651 8.035532 7.286066 6.779498 33 H 9.094829 10.055939 10.113122 9.207950 8.153759 34 H 5.126626 6.019098 5.867296 4.751570 3.563635 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933477 4.253047 5.274655 5.284442 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269431 9.066400 8.697490 7.426865 6.440301 42 H 11.933862 12.934982 12.771598 11.564902 10.440979 43 H 11.062544 12.226339 12.337343 11.291451 10.024925 44 H 7.106643 8.266950 8.584621 7.808182 6.570880 45 H 5.425570 6.531678 6.839291 6.122484 4.929062 46 H 6.445983 7.431454 7.308705 6.148428 4.918936 47 H 6.776862 7.930189 8.081776 7.112766 5.802181 48 H 7.834090 8.936222 8.936436 7.821886 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280131 7.282970 33 H 3.139217 3.621660 4.036803 4.063078 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342883 9.153832 10.523873 11.167561 10.521964 38 H 10.066865 10.649188 12.035366 12.863333 12.395629 39 H 8.171912 8.212955 9.498118 10.629519 10.606116 40 H 5.914421 6.148795 7.488481 8.494824 8.333465 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323268 3.655698 4.738552 5.443709 5.226122 47 H 4.009956 4.730029 5.643920 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951180 4.913304 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851831 8.679532 8.565708 5.249570 5.203898 37 H 9.143904 8.289914 9.273582 5.652630 6.815311 38 H 11.048048 9.038313 10.897419 7.041296 8.943658 39 H 9.463327 7.351679 9.479852 5.038526 8.087411 40 H 7.142091 6.430501 7.563341 2.781888 5.629952 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069719 4.830283 6.932728 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249164 7.395448 6.230513 2.672557 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069275 7.893229 5.738729 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298280 4.957898 4.302202 0.000000 40 H 4.757945 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819076 10.110477 7.368311 5.462770 42 H 11.093417 12.250859 13.935306 11.606009 9.513815 43 H 9.719744 11.166008 13.144037 11.567554 9.251552 44 H 6.045248 7.113565 9.073853 8.325053 6.127952 45 H 4.822893 5.519181 7.348689 6.698158 4.618180 46 H 5.815413 6.883755 8.458292 6.373343 4.036080 47 H 5.374410 6.967083 8.861964 7.529209 5.141355 48 H 6.704212 8.114516 9.926686 8.087056 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399377 6.061010 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923653 4.818292 48 H 3.557226 5.138038 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822066138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000008 -0.000007 0.000009 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3293 1979. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000000992 -0.000000786 2 9 0.000000023 -0.000000206 -0.000000181 3 9 0.000000956 0.000001272 0.000000540 4 8 0.000000239 0.000000335 0.000000133 5 7 -0.000000669 0.000000309 0.000000460 6 7 -0.000000630 0.000000286 0.000000772 7 7 -0.000000907 0.000000662 0.000001090 8 7 0.000000108 -0.000000320 -0.000000466 9 7 -0.000000330 -0.000000077 0.000000096 10 6 -0.000000786 0.000000705 0.000000991 11 6 -0.000000533 0.000000480 0.000000746 12 6 -0.000000436 -0.000000096 0.000000163 13 6 0.000000097 0.000000094 -0.000000006 14 6 0.000000255 -0.000000257 -0.000000318 15 6 0.000000755 -0.000000130 -0.000000558 16 6 -0.000000061 -0.000000435 -0.000000547 17 6 -0.000000302 -0.000000948 -0.000000722 18 6 -0.000000178 -0.000000657 -0.000000282 19 6 -0.000000238 -0.000000203 0.000000062 20 6 -0.000000139 -0.000000502 -0.000000373 21 6 -0.000000447 -0.000000747 -0.000000361 22 6 -0.000000466 -0.000000651 -0.000000261 23 6 -0.000000279 -0.000000262 -0.000000158 24 6 0.000000022 -0.000000038 -0.000000049 25 6 0.000000103 -0.000000172 -0.000000130 26 6 0.000000303 0.000000330 0.000000076 27 6 0.000000519 0.000000708 0.000000302 28 6 0.000000717 0.000000899 0.000000384 29 6 0.000000648 0.000000761 0.000000266 30 6 0.000000398 0.000000377 0.000000101 31 6 0.000000248 0.000000154 0.000000034 32 1 -0.000000968 0.000000778 0.000001235 33 1 -0.000000564 0.000000392 0.000000714 34 1 0.000000164 0.000000157 0.000000076 35 1 0.000000196 -0.000000454 -0.000000466 36 1 -0.000000375 -0.000001240 -0.000000832 37 1 -0.000000645 -0.000001012 -0.000000518 38 1 -0.000000689 -0.000000831 -0.000000316 39 1 0.000000200 0.000000236 0.000000098 40 1 0.000000270 0.000000047 -0.000000142 41 1 0.000000600 0.000000828 0.000000363 42 1 0.000000792 0.000000930 0.000000337 43 1 0.000000352 0.000000243 0.000000003 44 1 -0.000000480 -0.000000220 0.000000098 45 1 -0.000000523 -0.000000241 0.000000114 46 1 0.000000877 0.000000059 -0.000000455 47 1 0.000000888 -0.000000365 -0.000000828 48 1 0.000000913 0.000000014 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000027 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 112 DE= -4.09D-12 DEPred=-2.07D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00247 0.00285 0.00312 0.00344 0.00772 Eigenvalues --- 0.00964 0.01120 0.01327 0.01477 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02181 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02243 0.02256 0.02264 0.02293 0.02363 Eigenvalues --- 0.02469 0.02486 0.03107 0.03249 0.04154 Eigenvalues --- 0.04356 0.04591 0.04892 0.05107 0.05423 Eigenvalues --- 0.05508 0.05618 0.05977 0.06414 0.06538 Eigenvalues --- 0.07123 0.08239 0.08488 0.09531 0.12736 Eigenvalues --- 0.14542 0.15540 0.15794 0.15923 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16030 0.16204 0.16782 0.18043 Eigenvalues --- 0.19022 0.19243 0.20685 0.21933 0.22051 Eigenvalues --- 0.22510 0.22980 0.23182 0.23516 0.23663 Eigenvalues --- 0.24073 0.24573 0.24745 0.24981 0.24996 Eigenvalues --- 0.25024 0.25214 0.25790 0.25844 0.26666 Eigenvalues --- 0.27304 0.28950 0.29376 0.29913 0.30223 Eigenvalues --- 0.32212 0.33470 0.34054 0.34426 0.34479 Eigenvalues --- 0.34556 0.34706 0.34765 0.34827 0.35364 Eigenvalues --- 0.35418 0.35442 0.35471 0.35480 0.35596 Eigenvalues --- 0.35667 0.35945 0.35972 0.36203 0.36575 Eigenvalues --- 0.38189 0.39854 0.41238 0.42377 0.42405 Eigenvalues --- 0.42986 0.43310 0.45275 0.45447 0.46249 Eigenvalues --- 0.46591 0.46808 0.46877 0.47221 0.47653 Eigenvalues --- 0.47978 0.48107 0.49373 0.51247 0.52326 Eigenvalues --- 0.52870 0.53416 0.54104 0.56103 0.59145 Eigenvalues --- 0.63597 0.66009 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.38904743D-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= 2.46967319D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002291 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 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-0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.406311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975976 6.687837 2 9 0 -2.023078 10.801302 2.789508 3 9 0 2.366688 9.389062 -0.064351 4 8 0 1.086731 8.436999 4.451646 5 7 0 1.114461 11.198084 5.101789 6 7 0 2.091483 10.926249 5.993004 7 7 0 2.730189 12.591057 4.598078 8 7 0 -0.482870 7.381285 6.490169 9 7 0 3.758071 4.204095 11.986489 10 6 0 3.034024 11.786251 5.648973 11 6 0 1.514385 12.187889 4.279504 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334933 4.370520 15 6 0 -1.352025 7.106934 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180340 7.281643 8.048483 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978126 4.688844 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105063 6.381629 10.065757 22 6 0 0.823519 5.805772 10.917171 23 6 0 2.016628 5.283149 10.397744 24 6 0 2.264213 5.348836 9.020059 25 6 0 1.326453 5.924067 8.176593 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174317 9.306651 1.956447 28 6 0 1.280412 9.737412 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781475 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973724 11.838115 6.182015 33 1 0 0.894711 12.578364 3.484231 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212216 8.961748 4.133334 36 1 0 -2.730390 7.073644 8.954861 37 1 0 -1.012194 6.804218 10.485767 38 1 0 0.637333 5.764902 11.985035 39 1 0 3.188279 4.946527 8.618749 40 1 0 1.513903 5.969452 7.109678 41 1 0 1.956513 8.704839 2.401821 42 1 0 0.423448 10.832039 -0.994593 43 1 0 -1.610090 11.470826 0.359335 44 1 0 -0.937219 11.094416 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462520 6.499240 3.630771 47 1 0 -2.238520 6.494176 3.634457 48 1 0 -1.357598 7.412352 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432439 3.917682 5.615126 2.836732 0.000000 6 N 5.892372 5.216091 6.255416 3.095428 1.350085 7 N 7.619841 5.391446 5.667729 4.469743 2.191957 8 N 2.556675 5.269122 7.423805 2.780963 4.364290 9 N 9.351797 12.709416 13.192519 9.045849 10.163840 10 C 7.179439 5.892448 6.231687 4.055001 2.080883 11 C 6.601081 4.081219 5.237263 3.779113 1.347518 12 C 4.085567 3.020717 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718255 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535972 4.994581 5.905695 18 C 2.544208 6.351224 8.793632 4.094434 5.323416 19 C 8.192198 11.590949 12.288606 8.010116 9.161434 20 C 3.984200 7.639254 9.498605 4.775619 6.034159 21 C 4.702320 8.726746 10.852340 6.096160 7.023280 22 C 6.076496 9.955769 11.653976 6.985388 7.936016 23 C 6.767347 10.230077 11.244398 6.794671 7.990463 24 C 6.296803 9.323627 9.942858 5.638582 7.133616 25 C 4.981335 8.001716 9.000079 4.499725 6.108569 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954244 6.967475 6.899094 4.785028 3.122805 33 H 6.805573 3.486271 4.993075 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058720 6.829351 37 H 4.426881 8.731034 11.375554 6.594093 7.267457 38 H 6.775037 10.816692 12.700901 8.005873 8.782152 39 H 7.122246 9.768146 9.788123 5.827920 7.466706 40 H 4.922781 7.383825 7.992976 3.651903 5.615137 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476170 44 H 4.164266 2.314247 6.132166 3.359784 2.074628 45 H 3.481070 3.835662 6.773970 2.735912 2.038921 46 H 4.215632 4.653042 5.478085 2.613222 5.170097 47 H 3.470106 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158970 11.224362 7.634765 0.000000 10 C 1.321493 1.358091 5.699112 9.908452 0.000000 11 C 2.204736 1.319930 5.655043 11.321339 2.084722 12 C 2.427756 3.601762 3.378376 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363431 6.779839 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979684 8.013019 2.306443 7.761696 7.296488 18 C 5.196122 7.335221 1.378391 6.864399 6.497904 19 C 8.220318 10.347270 6.488971 1.162684 9.055946 20 C 5.585053 7.826872 2.462587 5.394847 6.797305 21 C 6.485808 8.745924 3.731873 4.832666 7.653221 22 C 7.216262 9.466068 4.877216 3.510044 8.270814 23 C 7.159044 9.356860 5.091051 2.592507 8.116418 24 C 6.348262 8.498284 4.251783 3.513082 7.307334 25 C 5.511366 7.695779 2.870742 4.835946 6.608318 26 C 4.061642 4.396076 4.436534 11.371211 4.692274 27 C 4.445006 4.492914 5.196916 11.546150 4.820962 28 C 5.540767 5.088468 6.546516 12.862530 5.686708 29 C 6.233796 5.569519 7.218166 13.948931 6.370596 30 C 5.967478 5.487221 6.696536 13.814747 6.273236 31 C 4.950141 4.922772 5.370147 12.591627 5.485171 32 H 2.100013 2.149920 6.310271 9.592533 1.081600 33 H 3.233526 2.147043 6.159791 12.272554 3.144870 34 H 3.195947 4.960905 1.948207 8.181639 4.320579 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845846 8.901760 3.349730 7.715258 8.146534 37 H 6.841700 9.064095 4.071607 5.636332 8.036610 38 H 8.041050 10.273441 5.836189 3.489287 9.063468 39 H 6.622279 8.649537 4.892467 3.495359 7.458230 40 H 5.113746 7.185621 2.522730 5.651199 6.187049 41 H 4.224864 4.530432 4.941353 10.740957 4.604360 42 H 7.184548 6.300252 8.291610 14.951851 7.201570 43 H 6.762871 6.169269 7.455341 14.724579 7.046102 44 H 3.255140 3.966814 4.099978 10.999756 4.117016 45 H 2.502610 4.183026 2.764911 9.243821 3.735767 46 H 5.630407 6.945453 2.992420 9.638418 6.652176 47 H 6.629852 7.923926 3.467617 10.533756 7.737187 48 H 6.094500 6.953718 4.181363 11.328551 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206070 4.787685 4.820749 3.915364 4.675151 18 C 6.660399 4.388097 4.276858 3.672042 4.348345 19 C 10.358204 8.983883 8.944996 8.925040 9.262445 20 C 7.370176 5.371398 5.292237 4.935458 5.478747 21 C 8.355597 6.411047 6.535319 6.147792 6.770606 22 C 9.234032 7.494115 7.604131 7.346402 7.885143 23 C 9.239077 7.691983 7.643404 7.547166 7.933261 24 C 8.355103 6.849540 6.613103 6.601600 6.869265 25 C 7.379572 5.649114 5.356454 5.239248 5.559523 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084929 4.352898 5.125936 5.100763 30 C 4.405552 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332841 2.645476 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126043 5.746076 5.880039 4.951644 5.674304 37 H 8.595650 6.557742 6.822879 6.312837 7.049858 38 H 10.069717 8.353900 8.565207 8.278066 8.865379 39 H 8.606294 7.310185 6.957027 7.078427 7.210502 40 H 6.832192 5.163096 4.640627 4.613830 4.784993 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553789 6.132875 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722968 3.030874 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917331 11.890659 8.766154 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774887 32 H 6.732517 7.881474 6.995813 8.833187 7.081993 33 H 5.738239 7.638298 7.222409 11.280773 8.078421 34 H 2.456341 4.208232 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395140 5.153348 5.022540 9.905037 6.144476 45 H 2.546479 3.916765 3.536377 8.150704 4.488628 46 H 2.767613 4.804086 4.193185 8.574667 5.087833 47 H 2.691685 4.484097 4.393338 9.424735 5.576525 48 H 3.436137 5.708156 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089725 9.051080 7.944780 6.731783 27 C 8.715129 9.626722 9.389012 8.169870 7.082036 28 C 10.098537 11.010786 10.749380 9.508554 8.444392 29 C 10.856258 11.868240 11.733485 10.547293 9.401778 30 C 10.335015 11.446572 11.474316 10.382477 9.148618 31 C 8.979815 10.114771 10.203110 9.163160 7.898199 32 H 7.841760 8.290637 8.035557 7.286128 6.779554 33 H 9.094810 10.055927 10.113136 9.207986 8.153793 34 H 5.126616 6.019090 5.867299 4.751584 3.563652 35 H 6.803731 8.074423 8.405834 7.547956 6.172327 36 H 2.933482 4.253049 5.274653 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269420 9.066391 8.697491 7.426877 6.440315 42 H 11.933853 12.934974 12.771600 11.564913 10.440990 43 H 11.062535 12.226332 12.337345 11.291463 10.024936 44 H 7.106627 8.266939 8.584629 7.808206 6.570904 45 H 5.425552 6.531667 6.839301 6.122512 4.929092 46 H 6.445980 7.431448 7.308692 6.148409 4.918917 47 H 6.776868 7.930190 8.081766 7.112744 5.802160 48 H 7.834088 8.936218 8.936427 7.821873 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280131 7.282969 33 H 3.139216 3.621659 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342863 9.153813 10.523853 11.167541 10.521945 38 H 10.066851 10.649174 12.035352 12.863320 12.395617 39 H 8.171933 8.212977 9.498139 10.629539 10.606136 40 H 5.914446 6.148821 7.488504 8.494846 8.333486 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133150 4.160086 0.000000 34 H 4.437306 4.951187 4.913308 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679516 8.565692 5.249567 5.203898 37 H 9.143885 8.289860 9.273540 5.652610 6.815305 38 H 11.048036 9.038278 10.897393 7.041283 8.943655 39 H 9.463348 7.351774 9.479909 5.038549 8.087416 40 H 7.142114 6.430589 7.563398 2.781924 5.629958 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069718 4.830281 6.932728 6.061382 43 H 2.135737 8.075734 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395451 6.230514 2.672551 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819056 10.110462 7.368334 5.462798 42 H 11.093415 12.250840 13.935293 11.606029 9.513836 43 H 9.719740 11.165990 13.144025 11.567573 9.251572 44 H 6.045232 7.113530 9.073833 8.325091 6.127992 45 H 4.822877 5.519144 7.348668 6.698200 4.618228 46 H 5.815420 6.883758 8.458290 6.373318 4.036053 47 H 5.374423 6.967098 8.861971 7.529180 5.141321 48 H 6.704219 8.114518 9.926685 8.087038 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820566550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000008 0.000009 -0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3529 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2874 34. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000000972 -0.000000714 2 9 -0.000000015 -0.000000190 -0.000000154 3 9 0.000000938 0.000001267 0.000000561 4 8 0.000000242 0.000000310 0.000000163 5 7 -0.000000542 0.000000151 0.000000653 6 7 -0.000000767 0.000000389 0.000000653 7 7 -0.000000688 0.000000721 0.000001109 8 7 0.000000089 -0.000000354 -0.000000304 9 7 -0.000000300 -0.000000088 0.000000124 10 6 -0.000000858 0.000000634 0.000000989 11 6 -0.000000730 0.000000417 0.000000754 12 6 -0.000000307 0.000000016 0.000000172 13 6 0.000000058 0.000000008 0.000000045 14 6 0.000000317 -0.000000199 -0.000000457 15 6 0.000000741 -0.000000134 -0.000000569 16 6 0.000000201 -0.000000544 -0.000000361 17 6 -0.000000200 -0.000000998 -0.000000710 18 6 -0.000000132 -0.000000583 -0.000000515 19 6 -0.000000322 -0.000000154 -0.000000021 20 6 -0.000000202 -0.000000495 -0.000000325 21 6 -0.000000434 -0.000000770 -0.000000397 22 6 -0.000000540 -0.000000632 -0.000000285 23 6 -0.000000208 -0.000000307 -0.000000065 24 6 0.000000065 -0.000000036 -0.000000021 25 6 0.000000019 -0.000000094 -0.000000199 26 6 0.000000298 0.000000313 0.000000110 27 6 0.000000556 0.000000686 0.000000286 28 6 0.000000716 0.000000931 0.000000312 29 6 0.000000656 0.000000739 0.000000295 30 6 0.000000411 0.000000379 0.000000088 31 6 0.000000238 0.000000186 -0.000000048 32 1 -0.000000962 0.000000775 0.000001228 33 1 -0.000000594 0.000000448 0.000000651 34 1 0.000000134 0.000000178 0.000000038 35 1 0.000000165 -0.000000417 -0.000000475 36 1 -0.000000387 -0.000001221 -0.000000870 37 1 -0.000000615 -0.000001065 -0.000000535 38 1 -0.000000695 -0.000000854 -0.000000334 39 1 0.000000221 0.000000259 0.000000088 40 1 0.000000286 0.000000059 -0.000000093 41 1 0.000000600 0.000000816 0.000000369 42 1 0.000000791 0.000000928 0.000000346 43 1 0.000000357 0.000000242 0.000000012 44 1 -0.000000507 -0.000000214 0.000000097 45 1 -0.000000536 -0.000000255 0.000000081 46 1 0.000000893 0.000000063 -0.000000440 47 1 0.000000878 -0.000000365 -0.000000818 48 1 0.000000910 0.000000024 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000027 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 113 DE= 3.18D-11 DEPred=-6.41D-12 R=-4.97D+00 Trust test=-4.97D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00239 0.00251 0.00309 0.00335 0.00773 Eigenvalues --- 0.00962 0.01120 0.01323 0.01478 0.01622 Eigenvalues --- 0.01797 0.01879 0.02007 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02241 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03250 0.04154 Eigenvalues --- 0.04356 0.04599 0.04889 0.05106 0.05431 Eigenvalues --- 0.05517 0.05618 0.05976 0.06415 0.06519 Eigenvalues --- 0.07130 0.08244 0.08498 0.09535 0.12748 Eigenvalues --- 0.14765 0.15559 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16208 0.16845 0.18045 Eigenvalues --- 0.19019 0.19289 0.20677 0.21957 0.22053 Eigenvalues --- 0.22510 0.22980 0.23203 0.23526 0.23681 Eigenvalues --- 0.24074 0.24582 0.24778 0.24988 0.24996 Eigenvalues --- 0.25024 0.25222 0.25792 0.25864 0.26676 Eigenvalues --- 0.27316 0.28960 0.29385 0.29902 0.30237 Eigenvalues --- 0.32227 0.33472 0.34035 0.34421 0.34481 Eigenvalues --- 0.34556 0.34708 0.34768 0.34835 0.35363 Eigenvalues --- 0.35418 0.35443 0.35473 0.35481 0.35596 Eigenvalues --- 0.35666 0.35950 0.35975 0.36200 0.36599 Eigenvalues --- 0.38194 0.39820 0.41258 0.42383 0.42414 Eigenvalues --- 0.42988 0.43330 0.45330 0.45469 0.46263 Eigenvalues --- 0.46607 0.46809 0.46889 0.47243 0.47651 Eigenvalues --- 0.47978 0.48126 0.49391 0.51299 0.52318 Eigenvalues --- 0.52902 0.53425 0.54099 0.56104 0.59144 Eigenvalues --- 0.63634 0.65965 1.26898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.55882666D-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= 2.38720527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003185 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 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D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.795347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975957 6.687832 2 9 0 -2.023073 10.801315 2.789515 3 9 0 2.366674 9.389046 -0.064359 4 8 0 1.086725 8.436990 4.451642 5 7 0 1.114476 11.198073 5.101789 6 7 0 2.091498 10.926227 5.993000 7 7 0 2.730216 12.591032 4.598074 8 7 0 -0.482873 7.381293 6.490173 9 7 0 3.758084 4.204131 11.986496 10 6 0 3.034046 11.786221 5.648968 11 6 0 1.514406 12.187875 4.279503 12 6 0 -0.113712 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347736 8.334940 4.370522 15 6 0 -1.352044 7.106943 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180350 7.281624 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978135 4.688872 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105089 6.381584 10.065753 22 6 0 0.823496 5.805735 10.917167 23 6 0 2.016633 5.283169 10.397748 24 6 0 2.264241 5.348902 9.020070 25 6 0 1.326477 5.924124 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280403 9.737404 0.642398 29 6 0 0.304993 10.513589 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973747 11.838076 6.182007 33 1 0 0.894734 12.578357 3.484233 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961762 4.133342 36 1 0 -2.730403 7.073617 8.954851 37 1 0 -1.012244 6.804129 10.485757 38 1 0 0.637292 5.764829 11.985027 39 1 0 3.188329 4.946636 8.618766 40 1 0 1.513946 5.969544 7.109692 41 1 0 1.956502 8.704825 2.401814 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470839 0.359341 44 1 0 -0.937205 11.094422 4.812067 45 1 0 -0.271815 10.114798 6.132280 46 1 0 -0.462541 6.499244 3.630763 47 1 0 -2.238542 6.494190 3.634459 48 1 0 -1.357622 7.412365 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432462 3.917683 5.615127 2.836731 0.000000 6 N 5.892392 5.216091 6.255417 3.095425 1.350085 7 N 7.619864 5.391449 5.667729 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364280 9 N 9.351799 12.709408 13.192515 9.045843 10.163812 10 C 7.179460 5.892449 6.231688 4.054997 2.080882 11 C 6.601104 4.081221 5.237264 3.779111 1.347518 12 C 4.085589 3.020717 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718241 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535972 4.994585 5.905711 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590942 12.288603 8.010111 9.161409 20 C 3.984201 7.639254 9.498605 4.775618 6.034151 21 C 4.702319 8.726758 10.852354 6.096175 7.023307 22 C 6.076496 9.955777 11.653988 6.985400 7.936032 23 C 6.767349 10.230072 11.244396 6.794667 7.990442 24 C 6.296806 9.323609 9.942842 5.638560 7.133561 25 C 4.981338 8.001699 9.000063 4.499700 6.108515 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176546 30 C 6.917098 2.344368 3.608288 4.794485 4.743187 31 C 5.596700 1.356071 4.067210 3.683607 3.709830 32 H 7.954264 6.967476 6.899095 4.785023 3.122804 33 H 6.805596 3.486274 4.993077 4.257190 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239297 10.615439 6.058724 6.829372 37 H 4.426879 8.731061 11.375581 6.594123 7.267517 38 H 6.775035 10.816708 12.700921 8.005893 8.782187 39 H 7.122250 9.768118 9.788093 5.827883 7.466623 40 H 4.922786 7.383796 7.992944 3.651854 5.615048 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354622 2.554323 4.508660 5.764023 5.476172 44 H 4.164292 2.314246 6.132165 3.359784 2.074627 45 H 3.481094 3.835660 6.773970 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170096 47 H 3.470083 4.394506 6.577953 3.936960 5.960058 48 H 4.611224 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409209 6.406665 0.000000 9 N 9.158934 11.224322 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908410 0.000000 11 C 2.204736 1.319930 5.655034 11.321307 2.084722 12 C 2.427756 3.601762 3.378370 10.062862 3.467303 13 C 3.305712 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363446 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979699 8.013036 2.306442 7.761698 7.296504 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220286 10.347234 6.488971 1.162684 9.055908 20 C 5.585042 7.826862 2.462587 5.394848 6.797293 21 C 6.485837 8.745953 3.731877 4.832666 7.653251 22 C 7.216279 9.466085 4.877219 3.510044 8.270832 23 C 7.159017 9.356831 5.091051 2.592507 8.116387 24 C 6.348193 8.498213 4.251780 3.513082 7.307257 25 C 5.511299 7.695714 2.870737 4.835946 6.608246 26 C 4.061642 4.396076 4.436533 11.371205 4.692274 27 C 4.445007 4.492914 5.196915 11.546145 4.820962 28 C 5.540769 5.088469 6.546516 12.862526 5.686709 29 C 6.233797 5.569522 7.218165 13.948926 6.370598 30 C 5.967480 5.487224 6.696535 13.814740 6.273238 31 C 4.950141 4.922774 5.370146 12.591620 5.485173 32 H 2.100013 2.149920 6.310257 9.592483 1.081600 33 H 3.233526 2.147043 6.159785 12.272526 3.144870 34 H 3.195938 4.960896 1.948205 8.181634 4.320570 35 H 5.083250 6.149409 3.323126 10.952241 6.148007 36 H 6.845867 8.901782 3.349730 7.715262 8.146556 37 H 6.841767 9.064164 4.071615 5.636331 8.036681 38 H 8.041090 10.273483 5.836193 3.489287 9.063512 39 H 6.622175 8.649429 4.892462 3.495360 7.458112 40 H 5.113636 7.185516 2.522722 5.651199 6.186934 41 H 4.224864 4.530430 4.941352 10.740953 4.604358 42 H 7.184550 6.300254 8.291609 14.951846 7.201572 43 H 6.762873 6.169273 7.455340 14.724572 7.046105 44 H 3.255140 3.966814 4.099973 10.999740 4.117017 45 H 2.502611 4.183026 2.764902 9.243804 3.735768 46 H 5.630405 6.945450 2.992432 9.638438 6.652173 47 H 6.629850 7.923925 3.467625 10.533774 7.737184 48 H 6.094501 6.953718 4.181371 11.328567 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206087 4.787701 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358176 8.983868 8.944990 8.925042 9.262459 20 C 7.370168 5.371395 5.292236 4.935459 5.478754 21 C 8.355624 6.411070 6.535334 6.147798 6.770607 22 C 9.234048 7.494129 7.604141 7.346406 7.885147 23 C 9.239054 7.691970 7.643399 7.547168 7.933274 24 C 8.355045 6.849502 6.613083 6.601598 6.869285 25 C 7.379517 5.649075 5.356432 5.239245 5.559542 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623566 7.629429 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332835 2.645472 1.924003 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126064 5.746094 5.880045 4.951643 5.674295 37 H 8.595712 6.557791 6.822908 6.312847 7.049852 38 H 10.069754 8.353928 8.565226 8.278072 8.865379 39 H 8.606204 7.310127 6.956994 7.078422 7.210528 40 H 6.832101 5.163030 4.640586 4.613824 4.785022 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553791 6.132876 5.436723 6.177139 6.065356 43 H 5.064017 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314054 6.775111 27 C 4.875677 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217203 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732515 7.881490 6.995811 8.833143 7.081979 33 H 5.738242 7.638315 7.222412 11.280749 8.078415 34 H 2.456342 4.208235 3.193652 7.119452 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744596 2.729524 4.584515 2.162162 38 H 6.867996 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516696 8.774824 8.669029 13.644157 9.878810 44 H 3.395146 5.153367 5.022545 9.905023 6.144474 45 H 2.546481 3.916784 3.536381 8.150688 4.488624 46 H 2.767613 4.804080 4.193190 8.574686 5.087843 47 H 2.691683 4.484082 4.393338 9.424752 5.576531 48 H 3.436137 5.708149 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051076 7.944761 6.731764 27 C 8.715143 9.626734 9.389009 8.169852 7.082017 28 C 10.098551 11.010798 10.749377 9.508537 8.444374 29 C 10.856271 11.868251 11.733482 10.547276 9.401761 30 C 10.335028 11.446582 11.474312 10.382460 9.148601 31 C 8.979828 10.114780 10.203106 9.163142 7.898181 32 H 7.841791 8.290655 8.035520 7.286041 6.779475 33 H 9.094836 10.055943 10.113117 9.207935 8.153745 34 H 5.126630 6.019101 5.867295 4.751564 3.563628 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284445 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697489 7.426859 6.440295 42 H 11.933866 12.934985 12.771597 11.564897 10.440974 43 H 11.062547 12.226341 12.337341 11.291446 10.024920 44 H 7.106649 8.266954 8.584618 7.808172 6.570870 45 H 5.425577 6.531682 6.839288 6.122473 4.929051 46 H 6.445984 7.431456 7.308710 6.148436 4.918943 47 H 6.776860 7.930188 8.081780 7.112773 5.802189 48 H 7.834091 8.936223 8.936440 7.821892 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508010 7.280132 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342891 9.153840 10.523880 11.167568 10.521971 38 H 10.066870 10.649193 12.035372 12.863338 12.395634 39 H 8.171902 8.212945 9.498109 10.629510 10.606107 40 H 5.914410 6.148785 7.488471 8.494815 8.333457 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951177 4.913303 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851832 8.679537 8.565713 5.249571 5.203898 37 H 9.143912 8.289934 9.273598 5.652637 6.815314 38 H 11.048053 9.038325 10.897428 7.041301 8.943659 39 H 9.463318 7.351641 9.479830 5.038516 8.087408 40 H 7.142082 6.430466 7.563318 2.781873 5.629949 41 H 3.369128 5.308145 4.159716 3.167093 4.521332 42 H 3.390762 8.069720 4.830284 6.932729 6.061383 43 H 2.135737 8.075736 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549820 3.015031 46 H 4.249163 7.395447 6.230512 2.672559 3.062344 47 H 4.431903 8.581355 6.845223 3.908535 2.517635 48 H 3.069274 7.893230 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819084 10.110482 7.368301 5.462758 42 H 11.093418 12.250866 13.935312 11.606001 9.513806 43 H 9.719746 11.166016 13.144042 11.567546 9.251544 44 H 6.045253 7.113579 9.073861 8.325038 6.127936 45 H 4.822898 5.519196 7.348697 6.698142 4.618160 46 H 5.815411 6.883754 8.458293 6.373352 4.036091 47 H 5.374405 6.967077 8.861962 7.529220 5.141368 48 H 6.704210 8.114516 9.926687 8.087062 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818291 48 H 3.557228 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822730038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000011 -0.000012 0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2410 72. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 -0.000000958 -0.000000839 2 9 0.000000026 -0.000000207 -0.000000197 3 9 0.000000957 0.000001276 0.000000531 4 8 0.000000215 0.000000337 0.000000123 5 7 -0.000000577 0.000000375 0.000000394 6 7 -0.000000602 0.000000310 0.000000787 7 7 -0.000000959 0.000000709 0.000000996 8 7 0.000000007 -0.000000343 -0.000000280 9 7 -0.000000315 -0.000000097 0.000000114 10 6 -0.000000842 0.000000571 0.000001091 11 6 -0.000000566 0.000000494 0.000000762 12 6 -0.000000498 -0.000000167 0.000000190 13 6 0.000000184 0.000000218 -0.000000030 14 6 0.000000223 -0.000000347 -0.000000298 15 6 0.000000819 -0.000000129 -0.000000535 16 6 -0.000000023 -0.000000432 -0.000000572 17 6 -0.000000196 -0.000000968 -0.000000700 18 6 -0.000000102 -0.000000657 -0.000000415 19 6 -0.000000246 -0.000000186 0.000000045 20 6 -0.000000123 -0.000000513 -0.000000369 21 6 -0.000000443 -0.000000725 -0.000000445 22 6 -0.000000418 -0.000000659 -0.000000262 23 6 -0.000000308 -0.000000248 -0.000000165 24 6 -0.000000032 -0.000000017 -0.000000101 25 6 0.000000073 -0.000000187 -0.000000082 26 6 0.000000311 0.000000316 0.000000101 27 6 0.000000537 0.000000711 0.000000278 28 6 0.000000695 0.000000880 0.000000446 29 6 0.000000655 0.000000772 0.000000250 30 6 0.000000418 0.000000377 0.000000074 31 6 0.000000237 0.000000147 0.000000077 32 1 -0.000000941 0.000000799 0.000001231 33 1 -0.000000543 0.000000372 0.000000736 34 1 0.000000163 0.000000154 0.000000076 35 1 0.000000163 -0.000000446 -0.000000472 36 1 -0.000000373 -0.000001256 -0.000000817 37 1 -0.000000658 -0.000000997 -0.000000508 38 1 -0.000000693 -0.000000834 -0.000000309 39 1 0.000000190 0.000000239 0.000000110 40 1 0.000000263 0.000000046 -0.000000108 41 1 0.000000587 0.000000836 0.000000355 42 1 0.000000786 0.000000928 0.000000343 43 1 0.000000344 0.000000246 -0.000000002 44 1 -0.000000466 -0.000000223 0.000000091 45 1 -0.000000513 -0.000000220 0.000000107 46 1 0.000000843 0.000000069 -0.000000467 47 1 0.000000862 -0.000000380 -0.000000829 48 1 0.000000911 0.000000016 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000034 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 114 DE= 4.55D-12 DEPred=-9.80D-12 R=-4.64D-01 Trust test=-4.64D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.64951500D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003413 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.410574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975978 6.687837 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366689 9.389063 -0.064350 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114460 11.198085 5.101789 6 7 0 2.091482 10.926251 5.993004 7 7 0 2.730187 12.591060 4.598077 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758069 4.204092 11.986489 10 6 0 3.034022 11.786253 5.648973 11 6 0 1.514383 12.187890 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352023 7.106933 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180339 7.281645 8.048484 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978124 4.688841 11.273371 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105061 6.381632 10.065758 22 6 0 0.823520 5.805774 10.917171 23 6 0 2.016627 5.283148 10.397744 24 6 0 2.264211 5.348831 9.020059 25 6 0 1.326451 5.924062 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973722 11.838118 6.182014 33 1 0 0.894709 12.578365 3.484231 34 1 0 0.938640 8.021955 5.322108 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730389 7.073646 8.954861 37 1 0 -1.012191 6.804224 10.485767 38 1 0 0.637336 5.764906 11.985036 39 1 0 3.188276 4.946519 8.618749 40 1 0 1.513900 5.969445 7.109677 41 1 0 1.956514 8.704840 2.401822 42 1 0 0.423448 10.832039 -0.994593 43 1 0 -1.610090 11.470825 0.359334 44 1 0 -0.937220 11.094416 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462519 6.499239 3.630771 47 1 0 -2.238519 6.494175 3.634457 48 1 0 -1.357596 7.412351 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432438 3.917681 5.615126 2.836732 0.000000 6 N 5.892371 5.216091 6.255416 3.095428 1.350085 7 N 7.619839 5.391446 5.667728 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192520 9.045850 10.163843 10 C 7.179438 5.892447 6.231687 4.055001 2.080882 11 C 6.601079 4.081218 5.237263 3.779113 1.347518 12 C 4.085565 3.020717 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994581 5.905694 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590950 12.288607 8.010117 9.161437 20 C 3.984200 7.639255 9.498605 4.775619 6.034160 21 C 4.702320 8.726745 10.852340 6.096159 7.023279 22 C 6.076496 9.955768 11.653976 6.985388 7.936015 23 C 6.767347 10.230078 11.244399 6.794672 7.990465 24 C 6.296803 9.323628 9.942860 5.638584 7.133620 25 C 4.981335 8.001718 9.000081 4.499727 6.108574 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954243 6.967474 6.899094 4.785028 3.122805 33 H 6.805571 3.486270 4.993075 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058720 6.829350 37 H 4.426881 8.731032 11.375553 6.594091 7.267453 38 H 6.775037 10.816691 12.700901 8.005872 8.782150 39 H 7.122246 9.768149 9.788126 5.827923 7.466713 40 H 4.922781 7.383828 7.992978 3.651907 5.615144 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164264 2.314247 6.132167 3.359784 2.074628 45 H 3.481068 3.835662 6.773970 2.735912 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170098 47 H 3.470107 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406676 0.000000 9 N 9.158974 11.224366 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908457 0.000000 11 C 2.204736 1.319930 5.655044 11.321342 2.084722 12 C 2.427756 3.601762 3.378377 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173262 10.363430 6.779839 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979683 8.013018 2.306442 7.761695 7.296487 18 C 5.196123 7.335222 1.378391 6.864398 6.497904 19 C 8.220322 10.347274 6.488971 1.162684 9.055950 20 C 5.585054 7.826874 2.462587 5.394847 6.797307 21 C 6.485807 8.745922 3.731873 4.832666 7.653219 22 C 7.216262 9.466068 4.877216 3.510044 8.270814 23 C 7.159047 9.356863 5.091051 2.592507 8.116422 24 C 6.348268 8.498290 4.251783 3.513082 7.307341 25 C 5.511372 7.695784 2.870742 4.835946 6.608324 26 C 4.061642 4.396076 4.436534 11.371212 4.692274 27 C 4.445006 4.492914 5.196916 11.546151 4.820962 28 C 5.540767 5.088468 6.546517 12.862531 5.686707 29 C 6.233795 5.569519 7.218166 13.948932 6.370595 30 C 5.967478 5.487220 6.696536 13.814748 6.273236 31 C 4.950140 4.922771 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310272 9.592538 1.081600 33 H 3.233526 2.147043 6.159792 12.272558 3.144870 34 H 3.195948 4.960905 1.948207 8.181640 4.320580 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845845 8.901759 3.349730 7.715257 8.146533 37 H 6.841696 9.064091 4.071607 5.636332 8.036606 38 H 8.041049 10.273439 5.836188 3.489287 9.063466 39 H 6.622287 8.649546 4.892467 3.495359 7.458239 40 H 5.113754 7.185629 2.522730 5.651199 6.187058 41 H 4.224864 4.530432 4.941353 10.740958 4.604360 42 H 7.184548 6.300251 8.291610 14.951852 7.201569 43 H 6.762871 6.169268 7.455341 14.724580 7.046102 44 H 3.255140 3.966814 4.099978 10.999758 4.117016 45 H 2.502610 4.183025 2.764911 9.243823 3.735767 46 H 5.630408 6.945454 2.992420 9.638417 6.652177 47 H 6.629852 7.923926 3.467617 10.533755 7.737187 48 H 6.094500 6.953718 4.181362 11.328550 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820748 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358207 8.983885 8.944997 8.925040 9.262444 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355595 6.411045 6.535318 6.147792 6.770606 22 C 9.234031 7.494114 7.604131 7.346401 7.885143 23 C 9.239079 7.691984 7.643405 7.547166 7.933260 24 C 8.355108 6.849543 6.613105 6.601600 6.869264 25 C 7.379577 5.649117 5.356455 5.239248 5.559522 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496189 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746075 5.880038 4.951644 5.674305 37 H 8.595647 6.557739 6.822877 6.312836 7.049858 38 H 10.069715 8.353898 8.565206 8.278066 8.865379 39 H 8.606301 7.310189 6.957030 7.078427 7.210501 40 H 6.832199 5.163101 4.640630 4.613831 4.784991 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535669 7.917331 11.890659 8.766155 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732517 7.881474 6.995814 8.833192 7.081995 33 H 5.738239 7.638297 7.222409 11.280776 8.078421 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153346 5.022540 9.905039 6.144476 45 H 2.546479 3.916764 3.536377 8.150705 4.488629 46 H 2.767613 4.804087 4.193185 8.574666 5.087832 47 H 2.691685 4.484097 4.393338 9.424734 5.576524 48 H 3.436137 5.708157 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944781 6.731785 27 C 8.715128 9.626722 9.389012 8.169872 7.082037 28 C 10.098536 11.010786 10.749380 9.508556 8.444393 29 C 10.856257 11.868240 11.733486 10.547294 9.401779 30 C 10.335014 11.446572 11.474317 10.382478 9.148619 31 C 8.979814 10.114770 10.203111 9.163161 7.898201 32 H 7.841759 8.290637 8.035561 7.286135 6.779560 33 H 9.094808 10.055927 10.113138 9.207990 8.153797 34 H 5.126615 6.019090 5.867299 4.751586 3.563654 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066391 8.697492 7.426879 6.440316 42 H 11.933852 12.934974 12.771600 11.564914 10.440991 43 H 11.062534 12.226332 12.337346 11.291464 10.024938 44 H 7.106625 8.266938 8.584630 7.808209 6.570907 45 H 5.425551 6.531666 6.839302 6.122515 4.929095 46 H 6.445980 7.431448 7.308691 6.148408 4.918916 47 H 6.776868 7.930190 8.081764 7.112742 5.802158 48 H 7.834088 8.936217 8.936426 7.821871 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508008 7.280130 7.282968 33 H 3.139216 3.621659 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342861 9.153811 10.523851 11.167540 10.521943 38 H 10.066850 10.649173 12.035351 12.863319 12.395616 39 H 8.171936 8.212980 9.498142 10.629541 10.606139 40 H 5.914449 6.148824 7.488507 8.494848 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738557 5.443714 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951188 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679515 8.565691 5.249567 5.203898 37 H 9.143883 8.289856 9.273536 5.652608 6.815304 38 H 11.048035 9.038276 10.897392 7.041282 8.943655 39 H 9.463350 7.351785 9.479915 5.038552 8.087417 40 H 7.142116 6.430599 7.563404 2.781928 5.629958 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069717 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582243 3.800278 2.549823 3.015036 46 H 4.249167 7.395451 6.230514 2.672551 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819054 10.110461 7.368337 5.462801 42 H 11.093415 12.250838 13.935292 11.606032 9.513838 43 H 9.719739 11.165988 13.144024 11.567576 9.251574 44 H 6.045230 7.113527 9.073831 8.325095 6.127997 45 H 4.822876 5.519140 7.348666 6.698204 4.618233 46 H 5.815420 6.883758 8.458289 6.373316 4.036050 47 H 5.374424 6.967099 8.861972 7.529177 5.141318 48 H 6.704220 8.114518 9.926685 8.087037 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820250345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000011 0.000013 -0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3105 765. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2874 34. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000000992 -0.000000700 2 9 -0.000000001 -0.000000195 -0.000000160 3 9 0.000000951 0.000001262 0.000000552 4 8 0.000000260 0.000000309 0.000000164 5 7 -0.000000608 0.000000134 0.000000666 6 7 -0.000000777 0.000000396 0.000000612 7 7 -0.000000642 0.000000694 0.000001164 8 7 0.000000091 -0.000000325 -0.000000433 9 7 -0.000000342 -0.000000057 0.000000087 10 6 -0.000000814 0.000000707 0.000000956 11 6 -0.000000712 0.000000380 0.000000787 12 6 -0.000000291 0.000000019 0.000000154 13 6 0.000000015 -0.000000003 0.000000031 14 6 0.000000302 -0.000000183 -0.000000444 15 6 0.000000726 -0.000000116 -0.000000555 16 6 0.000000205 -0.000000537 -0.000000383 17 6 -0.000000326 -0.000000978 -0.000000697 18 6 -0.000000136 -0.000000571 -0.000000491 19 6 -0.000000267 -0.000000192 0.000000025 20 6 -0.000000206 -0.000000505 -0.000000281 21 6 -0.000000448 -0.000000777 -0.000000344 22 6 -0.000000540 -0.000000641 -0.000000295 23 6 -0.000000211 -0.000000309 -0.000000047 24 6 0.000000096 -0.000000049 0.000000014 25 6 0.000000049 -0.000000095 -0.000000238 26 6 0.000000282 0.000000318 0.000000106 27 6 0.000000550 0.000000683 0.000000296 28 6 0.000000717 0.000000932 0.000000319 29 6 0.000000653 0.000000742 0.000000283 30 6 0.000000400 0.000000377 0.000000108 31 6 0.000000234 0.000000191 -0.000000043 32 1 -0.000000976 0.000000772 0.000001220 33 1 -0.000000607 0.000000457 0.000000637 34 1 0.000000152 0.000000165 0.000000051 35 1 0.000000178 -0.000000426 -0.000000470 36 1 -0.000000383 -0.000001222 -0.000000868 37 1 -0.000000614 -0.000001066 -0.000000538 38 1 -0.000000696 -0.000000854 -0.000000336 39 1 0.000000231 0.000000260 0.000000082 40 1 0.000000290 0.000000068 -0.000000128 41 1 0.000000607 0.000000813 0.000000371 42 1 0.000000793 0.000000930 0.000000342 43 1 0.000000359 0.000000242 0.000000013 44 1 -0.000000513 -0.000000210 0.000000093 45 1 -0.000000541 -0.000000261 0.000000094 46 1 0.000000901 0.000000056 -0.000000441 47 1 0.000000887 -0.000000362 -0.000000821 48 1 0.000000911 0.000000020 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 Search for a local minimum. Step number 115 out of a maximum of 270 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 115 DE= -1.00D-11 DEPred=-1.41D-11 R= 7.09D-01 Trust test= 7.09D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.54859861D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003350 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 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-0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.349741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975957 6.687832 2 9 0 -2.023073 10.801315 2.789515 3 9 0 2.366675 9.389047 -0.064358 4 8 0 1.086725 8.436990 4.451642 5 7 0 1.114476 11.198073 5.101789 6 7 0 2.091497 10.926227 5.993001 7 7 0 2.730216 12.591032 4.598075 8 7 0 -0.482873 7.381293 6.490173 9 7 0 3.758084 4.204131 11.986496 10 6 0 3.034045 11.786221 5.648969 11 6 0 1.514406 12.187874 4.279503 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347736 8.334940 4.370522 15 6 0 -1.352043 7.106943 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180350 7.281624 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978135 4.688872 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105089 6.381586 10.065753 22 6 0 0.823497 5.805737 10.917167 23 6 0 2.016633 5.283169 10.397748 24 6 0 2.264241 5.348901 9.020070 25 6 0 1.326476 5.924122 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174310 9.306643 1.956443 28 6 0 1.280403 9.737405 0.642398 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973747 11.838076 6.182008 33 1 0 0.894735 12.578357 3.484233 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961762 4.133342 36 1 0 -2.730403 7.073617 8.954851 37 1 0 -1.012242 6.804131 10.485758 38 1 0 0.637293 5.764831 11.985027 39 1 0 3.188328 4.946634 8.618765 40 1 0 1.513945 5.969542 7.109692 41 1 0 1.956502 8.704825 2.401814 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470839 0.359341 44 1 0 -0.937206 11.094422 4.812066 45 1 0 -0.271815 10.114798 6.132280 46 1 0 -0.462541 6.499244 3.630763 47 1 0 -2.238541 6.494190 3.634459 48 1 0 -1.357621 7.412364 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432461 3.917683 5.615128 2.836731 0.000000 6 N 5.892392 5.216092 6.255418 3.095425 1.350085 7 N 7.619863 5.391450 5.667729 4.469739 2.191958 8 N 2.556675 5.269121 7.423805 2.780960 4.364280 9 N 9.351799 12.709408 13.192515 9.045843 10.163812 10 C 7.179460 5.892450 6.231688 4.054997 2.080883 11 C 6.601104 4.081222 5.237264 3.779111 1.347518 12 C 4.085588 3.020717 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718241 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535972 4.994585 5.905711 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590942 12.288603 8.010111 9.161408 20 C 3.984201 7.639253 9.498605 4.775618 6.034151 21 C 4.702319 8.726758 10.852354 6.096175 7.023305 22 C 6.076496 9.955777 11.653987 6.985399 7.936030 23 C 6.767349 10.230072 11.244396 6.794667 7.990442 24 C 6.296806 9.323609 9.942842 5.638561 7.133561 25 C 4.981338 8.001699 9.000063 4.499701 6.108516 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917097 2.344368 3.608288 4.794485 4.743187 31 C 5.596700 1.356071 4.067210 3.683607 3.709830 32 H 7.954264 6.967477 6.899095 4.785023 3.122804 33 H 6.805596 3.486275 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058724 6.829371 37 H 4.426879 8.731060 11.375580 6.594122 7.267515 38 H 6.775036 10.816707 12.700921 8.005892 8.782185 39 H 7.122250 9.768119 9.788094 5.827884 7.466624 40 H 4.922786 7.383796 7.992944 3.651855 5.615049 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354622 2.554323 4.508660 5.764023 5.476172 44 H 4.164292 2.314246 6.132165 3.359784 2.074627 45 H 3.481093 3.835660 6.773971 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170096 47 H 3.470083 4.394506 6.577953 3.936960 5.960058 48 H 4.611224 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406664 0.000000 9 N 9.158934 11.224320 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908409 0.000000 11 C 2.204736 1.319930 5.655034 11.321306 2.084722 12 C 2.427756 3.601762 3.378370 10.062862 3.467303 13 C 3.305712 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363446 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979699 8.013036 2.306442 7.761698 7.296503 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220285 10.347233 6.488971 1.162684 9.055907 20 C 5.585041 7.826862 2.462587 5.394848 6.797292 21 C 6.485835 8.745951 3.731877 4.832666 7.653249 22 C 7.216278 9.466083 4.877219 3.510044 8.270830 23 C 7.159016 9.356830 5.091051 2.592507 8.116386 24 C 6.348193 8.498213 4.251780 3.513082 7.307257 25 C 5.511299 7.695714 2.870738 4.835946 6.608246 26 C 4.061642 4.396077 4.436532 11.371205 4.692275 27 C 4.445007 4.492914 5.196915 11.546145 4.820962 28 C 5.540769 5.088470 6.546516 12.862525 5.686709 29 C 6.233798 5.569522 7.218165 13.948926 6.370598 30 C 5.967480 5.487224 6.696535 13.814740 6.273239 31 C 4.950142 4.922775 5.370145 12.591620 5.485173 32 H 2.100013 2.149920 6.310256 9.592481 1.081600 33 H 3.233526 2.147043 6.159785 12.272526 3.144870 34 H 3.195937 4.960896 1.948205 8.181633 4.320569 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845866 8.901781 3.349730 7.715262 8.146555 37 H 6.841764 9.064161 4.071615 5.636331 8.036678 38 H 8.041088 10.273480 5.836193 3.489287 9.063509 39 H 6.622176 8.649430 4.892462 3.495360 7.458113 40 H 5.113638 7.185517 2.522722 5.651199 6.186935 41 H 4.224864 4.530430 4.941352 10.740952 4.604358 42 H 7.184551 6.300255 8.291609 14.951846 7.201573 43 H 6.762873 6.169273 7.455340 14.724572 7.046106 44 H 3.255140 3.966814 4.099973 10.999740 4.117017 45 H 2.502611 4.183026 2.764902 9.243804 3.735768 46 H 5.630405 6.945449 2.992432 9.638438 6.652173 47 H 6.629850 7.923925 3.467625 10.533775 7.737184 48 H 6.094500 6.953718 4.181370 11.328567 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206086 4.787700 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276859 3.672043 4.348348 19 C 10.358175 8.983868 8.944990 8.925042 9.262459 20 C 7.370168 5.371395 5.292236 4.935459 5.478754 21 C 8.355623 6.411069 6.535333 6.147798 6.770607 22 C 9.234047 7.494128 7.604141 7.346406 7.885148 23 C 9.239053 7.691970 7.643399 7.547168 7.933273 24 C 8.355045 6.849503 6.613083 6.601598 6.869285 25 C 7.379518 5.649076 5.356432 5.239246 5.559542 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332835 2.645472 1.924003 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126063 5.746094 5.880045 4.951643 5.674295 37 H 8.595710 6.557789 6.822907 6.312847 7.049853 38 H 10.069752 8.353927 8.565225 8.278072 8.865379 39 H 8.606205 7.310129 6.956995 7.078422 7.210527 40 H 6.832102 5.163032 4.640587 4.613824 4.785021 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553791 6.132875 5.436723 6.177139 6.065356 43 H 5.064018 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314054 6.775110 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766154 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217203 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732515 7.881489 6.995810 8.833141 7.081978 33 H 5.738242 7.638314 7.222412 11.280748 8.078415 34 H 2.456342 4.208235 3.193652 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878810 44 H 3.395146 5.153367 5.022545 9.905023 6.144474 45 H 2.546481 3.916783 3.536381 8.150688 4.488624 46 H 2.767613 4.804080 4.193189 8.574686 5.087843 47 H 2.691683 4.484083 4.393338 9.424752 5.576532 48 H 3.436137 5.708149 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944761 6.731765 27 C 8.715143 9.626733 9.389009 8.169852 7.082017 28 C 10.098550 11.010797 10.749377 9.508537 8.444375 29 C 10.856271 11.868251 11.733482 10.547276 9.401762 30 C 10.335028 11.446582 11.474312 10.382460 9.148601 31 C 8.979828 10.114780 10.203106 9.163142 7.898182 32 H 7.841789 8.290653 8.035519 7.286041 6.779475 33 H 9.094835 10.055942 10.113116 9.207935 8.153745 34 H 5.126630 6.019100 5.867295 4.751564 3.563628 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066402 8.697489 7.426859 6.440296 42 H 11.933866 12.934984 12.771597 11.564897 10.440975 43 H 11.062547 12.226341 12.337341 11.291447 10.024921 44 H 7.106649 8.266953 8.584618 7.808173 6.570871 45 H 5.425576 6.531682 6.839288 6.122474 4.929052 46 H 6.445984 7.431456 7.308709 6.148435 4.918943 47 H 6.776861 7.930189 8.081780 7.112773 5.802189 48 H 7.834091 8.936223 8.936440 7.821891 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280133 7.282972 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342891 9.153839 10.523880 11.167567 10.521971 38 H 10.066869 10.649193 12.035371 12.863338 12.395633 39 H 8.171903 8.212946 9.498110 10.629510 10.606108 40 H 5.914411 6.148785 7.488472 8.494816 8.333457 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951177 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851832 8.679536 8.565713 5.249572 5.203898 37 H 9.143911 8.289930 9.273596 5.652636 6.815314 38 H 11.048052 9.038321 10.897426 7.041300 8.943659 39 H 9.463319 7.351642 9.479830 5.038517 8.087409 40 H 7.142083 6.430467 7.563320 2.781874 5.629950 41 H 3.369128 5.308145 4.159715 3.167093 4.521332 42 H 3.390762 8.069721 4.830284 6.932729 6.061383 43 H 2.135737 8.075737 4.155200 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249163 7.395446 6.230513 2.672559 3.062344 47 H 4.431903 8.581355 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819083 10.110482 7.368302 5.462759 42 H 11.093418 12.250865 13.935311 11.606001 9.513807 43 H 9.719746 11.166015 13.144041 11.567546 9.251545 44 H 6.045253 7.113578 9.073860 8.325039 6.127937 45 H 4.822898 5.519195 7.348696 6.698143 4.618162 46 H 5.815411 6.883755 8.458293 6.373351 4.036090 47 H 5.374406 6.967078 8.861962 7.529220 5.141367 48 H 6.704210 8.114516 9.926687 8.087062 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061008 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822875471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000011 -0.000013 0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2874 34. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 -0.000000953 -0.000000838 2 9 0.000000008 -0.000000200 -0.000000190 3 9 0.000000939 0.000001280 0.000000544 4 8 0.000000201 0.000000343 0.000000120 5 7 -0.000000523 0.000000358 0.000000396 6 7 -0.000000605 0.000000300 0.000000830 7 7 -0.000001002 0.000000712 0.000000963 8 7 0.000000045 -0.000000370 -0.000000205 9 7 -0.000000281 -0.000000118 0.000000141 10 6 -0.000000863 0.000000537 0.000001097 11 6 -0.000000575 0.000000549 0.000000728 12 6 -0.000000500 -0.000000145 0.000000198 13 6 0.000000209 0.000000178 -0.000000003 14 6 0.000000249 -0.000000334 -0.000000310 15 6 0.000000805 -0.000000141 -0.000000552 16 6 -0.000000055 -0.000000432 -0.000000549 17 6 -0.000000131 -0.000000973 -0.000000712 18 6 -0.000000111 -0.000000666 -0.000000420 19 6 -0.000000307 -0.000000153 0.000000002 20 6 -0.000000128 -0.000000500 -0.000000404 21 6 -0.000000439 -0.000000730 -0.000000454 22 6 -0.000000425 -0.000000653 -0.000000261 23 6 -0.000000285 -0.000000256 -0.000000172 24 6 -0.000000050 -0.000000008 -0.000000108 25 6 0.000000072 -0.000000186 -0.000000064 26 6 0.000000324 0.000000314 0.000000097 27 6 0.000000537 0.000000710 0.000000275 28 6 0.000000710 0.000000882 0.000000419 29 6 0.000000651 0.000000768 0.000000265 30 6 0.000000422 0.000000378 0.000000066 31 6 0.000000246 0.000000147 0.000000053 32 1 -0.000000935 0.000000795 0.000001238 33 1 -0.000000535 0.000000368 0.000000743 34 1 0.000000144 0.000000170 0.000000059 35 1 0.000000164 -0.000000441 -0.000000474 36 1 -0.000000374 -0.000001250 -0.000000826 37 1 -0.000000655 -0.000001000 -0.000000508 38 1 -0.000000694 -0.000000832 -0.000000311 39 1 0.000000184 0.000000239 0.000000111 40 1 0.000000261 0.000000040 -0.000000092 41 1 0.000000586 0.000000836 0.000000359 42 1 0.000000787 0.000000927 0.000000345 43 1 0.000000344 0.000000245 -0.000000000 44 1 -0.000000464 -0.000000226 0.000000099 45 1 -0.000000512 -0.000000221 0.000000101 46 1 0.000000851 0.000000071 -0.000000462 47 1 0.000000865 -0.000000377 -0.000000827 48 1 0.000000911 0.000000016 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000038 Search for a local minimum. Step number 116 out of a maximum of 270 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 116 DE= 1.55D-11 DEPred=-1.35D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.97672178D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003598 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 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0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.555112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975979 6.687838 2 9 0 -2.023078 10.801300 2.789507 3 9 0 2.366690 9.389064 -0.064349 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114459 11.198087 5.101789 6 7 0 2.091481 10.926253 5.993004 7 7 0 2.730185 12.591062 4.598077 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758068 4.204088 11.986488 10 6 0 3.034021 11.786256 5.648972 11 6 0 1.514380 12.187891 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334932 4.370520 15 6 0 -1.352022 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180339 7.281646 8.048484 18 6 0 -0.859624 7.036331 7.770414 19 6 0 2.978123 4.688838 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105059 6.381635 10.065758 22 6 0 0.823521 5.805776 10.917172 23 6 0 2.016627 5.283146 10.397744 24 6 0 2.264209 5.348826 9.020058 25 6 0 1.326450 5.924058 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956448 28 6 0 1.280414 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973720 11.838122 6.182013 33 1 0 0.894707 12.578366 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730388 7.073648 8.954862 37 1 0 -1.012188 6.804231 10.485768 38 1 0 0.637339 5.764911 11.985036 39 1 0 3.188272 4.946510 8.618747 40 1 0 1.513897 5.969438 7.109676 41 1 0 1.956515 8.704841 2.401822 42 1 0 0.423449 10.832039 -0.994593 43 1 0 -1.610090 11.470824 0.359334 44 1 0 -0.937221 11.094416 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462517 6.499239 3.630772 47 1 0 -2.238517 6.494174 3.634457 48 1 0 -1.357594 7.412350 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432436 3.917681 5.615125 2.836732 0.000000 6 N 5.892369 5.216090 6.255415 3.095429 1.350085 7 N 7.619837 5.391445 5.667728 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709418 13.192520 9.045850 10.163846 10 C 7.179436 5.892447 6.231686 4.055001 2.080882 11 C 6.601077 4.081218 5.237263 3.779114 1.347518 12 C 4.085563 3.020717 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812576 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905693 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590951 12.288607 8.010118 9.161440 20 C 3.984200 7.639255 9.498605 4.775619 6.034161 21 C 4.702320 8.726744 10.852339 6.096158 7.023277 22 C 6.076496 9.955768 11.653975 6.985387 7.936015 23 C 6.767347 10.230078 11.244399 6.794672 7.990468 24 C 6.296803 9.323630 9.942861 5.638586 7.133625 25 C 4.981335 8.001719 9.000082 4.499728 6.108578 26 C 5.261456 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643858 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596691 1.356071 4.067210 3.683607 3.709827 32 H 7.954242 6.967474 6.899093 4.785028 3.122804 33 H 6.805569 3.486269 4.993076 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188615 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829349 37 H 4.426881 8.731030 11.375551 6.594089 7.267450 38 H 6.775037 10.816690 12.700899 8.005871 8.782149 39 H 7.122246 9.768151 9.788128 5.827925 7.466720 40 H 4.922781 7.383830 7.992981 3.651911 5.615151 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354614 2.554323 4.508660 5.764023 5.476169 44 H 4.164261 2.314247 6.132167 3.359784 2.074628 45 H 3.481067 3.835663 6.773969 2.735911 2.038921 46 H 4.215634 4.653043 5.478086 2.613222 5.170098 47 H 3.470109 4.394506 6.577954 3.936960 5.960059 48 H 4.611238 3.475405 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409224 6.406678 0.000000 9 N 9.158977 11.224371 7.634765 0.000000 10 C 1.321493 1.358091 5.699115 9.908462 0.000000 11 C 2.204736 1.319930 5.655045 11.321346 2.084722 12 C 2.427756 3.601762 3.378378 10.062883 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173262 10.363429 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979682 8.013017 2.306442 7.761695 7.296486 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220325 10.347278 6.488971 1.162684 9.055955 20 C 5.585056 7.826875 2.462587 5.394847 6.797309 21 C 6.485806 8.745921 3.731873 4.832666 7.653219 22 C 7.216262 9.466068 4.877215 3.510044 8.270815 23 C 7.159050 9.356866 5.091051 2.592507 8.116426 24 C 6.348274 8.498296 4.251783 3.513082 7.307348 25 C 5.511378 7.695790 2.870742 4.835946 6.608330 26 C 4.061641 4.396075 4.436534 11.371213 4.692274 27 C 4.445006 4.492913 5.196917 11.546152 4.820961 28 C 5.540767 5.088467 6.546517 12.862532 5.686706 29 C 6.233795 5.569518 7.218166 13.948933 6.370594 30 C 5.967477 5.487219 6.696536 13.814748 6.273235 31 C 4.950140 4.922771 5.370147 12.591629 5.485170 32 H 2.100013 2.149920 6.310274 9.592544 1.081600 33 H 3.233526 2.147043 6.159793 12.272561 3.144870 34 H 3.195949 4.960907 1.948208 8.181640 4.320581 35 H 5.083253 6.149409 3.323127 10.952243 6.148008 36 H 6.845844 8.901757 3.349730 7.715257 8.146532 37 H 6.841692 9.064087 4.071606 5.636332 8.036602 38 H 8.041047 10.273437 5.836188 3.489287 9.063464 39 H 6.622296 8.649556 4.892468 3.495359 7.458249 40 H 5.113763 7.185638 2.522731 5.651199 6.187067 41 H 4.224863 4.530432 4.941353 10.740958 4.604359 42 H 7.184547 6.300250 8.291610 14.951853 7.201568 43 H 6.762871 6.169267 7.455341 14.724581 7.046101 44 H 3.255139 3.966814 4.099978 10.999759 4.117016 45 H 2.502610 4.183025 2.764912 9.243824 3.735766 46 H 5.630408 6.945454 2.992419 9.638415 6.652177 47 H 6.629853 7.923926 3.467616 10.533753 7.737187 48 H 6.094500 6.953718 4.181362 11.328549 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206068 4.787682 4.820748 3.915364 4.675152 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358210 8.983886 8.944998 8.925040 9.262443 20 C 7.370178 5.371399 5.292237 4.935458 5.478746 21 C 8.355594 6.411044 6.535317 6.147791 6.770606 22 C 9.234031 7.494113 7.604130 7.346401 7.885143 23 C 9.239082 7.691985 7.643405 7.547166 7.933259 24 C 8.355114 6.849546 6.613106 6.601600 6.869262 25 C 7.379582 5.649120 5.356457 5.239249 5.559520 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405550 4.397897 3.851229 4.424036 4.641589 31 C 3.710741 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332843 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126040 5.746073 5.880038 4.951644 5.674306 37 H 8.595643 6.557735 6.822875 6.312836 7.049858 38 H 10.069713 8.353896 8.565205 8.278065 8.865378 39 H 8.606309 7.310194 6.957033 7.078428 7.210498 40 H 6.832206 5.163105 4.640634 4.613831 4.784989 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177139 6.065360 43 H 5.064013 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763373 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616139 11.508988 7.774888 32 H 6.732518 7.881474 6.995815 8.833198 7.081998 33 H 5.738238 7.638295 7.222409 11.280779 8.078422 34 H 2.456341 4.208231 3.193651 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395139 5.153345 5.022539 9.905040 6.144476 45 H 2.546479 3.916763 3.536377 8.150707 4.488629 46 H 2.767613 4.804087 4.193184 8.574664 5.087831 47 H 2.691685 4.484098 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051081 7.944783 6.731787 27 C 8.715127 9.626721 9.389013 8.169874 7.082039 28 C 10.098535 11.010785 10.749381 9.508557 8.444394 29 C 10.856256 11.868239 11.733486 10.547295 9.401781 30 C 10.335013 11.446571 11.474317 10.382480 9.148621 31 C 8.979813 10.114770 10.203111 9.163163 7.898202 32 H 7.841758 8.290638 8.035565 7.286144 6.779568 33 H 9.094807 10.055926 10.113140 9.207995 8.153801 34 H 5.126614 6.019089 5.867300 4.751588 3.563656 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269419 9.066390 8.697492 7.426881 6.440318 42 H 11.933851 12.934973 12.771601 11.564916 10.440993 43 H 11.062533 12.226331 12.337346 11.291466 10.024939 44 H 7.106623 8.266937 8.584631 7.808211 6.570909 45 H 5.425549 6.531665 6.839303 6.122518 4.929098 46 H 6.445980 7.431447 7.308690 6.148405 4.918914 47 H 6.776869 7.930190 8.081763 7.112740 5.802156 48 H 7.834088 8.936217 8.936425 7.821870 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508007 7.280129 7.282967 33 H 3.139216 3.621659 4.036801 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342859 9.153809 10.523849 11.167538 10.521941 38 H 10.066849 10.649172 12.035350 12.863318 12.395614 39 H 8.171938 8.212982 9.498144 10.629544 10.606141 40 H 5.914452 6.148827 7.488509 8.494851 8.333491 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655702 4.738558 5.443714 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133148 4.160087 0.000000 34 H 4.437306 4.951190 4.913309 0.000000 35 H 2.828816 7.122951 4.811885 3.496324 0.000000 36 H 7.851825 8.679514 8.565689 5.249566 5.203898 37 H 9.143881 8.289852 9.273533 5.652606 6.815304 38 H 11.048034 9.038275 10.897390 7.041281 8.943654 39 H 9.463352 7.351797 9.479922 5.038555 8.087417 40 H 7.142119 6.430609 7.563410 2.781932 5.629959 41 H 3.369128 5.308146 4.159716 3.167092 4.521331 42 H 3.390762 8.069716 4.830280 6.932728 6.061382 43 H 2.135737 8.075732 4.155194 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015036 46 H 4.249168 7.395452 6.230515 2.672550 3.062344 47 H 4.431904 8.581359 6.845221 3.908530 2.517634 48 H 3.069278 7.893230 5.738728 3.764916 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819052 10.110460 7.368340 5.462804 42 H 11.093415 12.250836 13.935291 11.606034 9.513840 43 H 9.719739 11.165986 13.144023 11.567578 9.251576 44 H 6.045228 7.113523 9.073829 8.325099 6.128001 45 H 4.822874 5.519136 7.348664 6.698208 4.618238 46 H 5.815421 6.883758 8.458289 6.373313 4.036047 47 H 5.374425 6.967100 8.861972 7.529174 5.141314 48 H 6.704220 8.114518 9.926684 8.087035 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820033415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000011 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1111 587. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000179 -0.000000996 -0.000000697 2 9 0.000000007 -0.000000198 -0.000000155 3 9 0.000000956 0.000001260 0.000000550 4 8 0.000000269 0.000000303 0.000000178 5 7 -0.000000657 0.000000117 0.000000690 6 7 -0.000000786 0.000000409 0.000000565 7 7 -0.000000602 0.000000695 0.000001200 8 7 0.000000073 -0.000000314 -0.000000476 9 7 -0.000000354 -0.000000048 0.000000076 10 6 -0.000000788 0.000000742 0.000000944 11 6 -0.000000705 0.000000341 0.000000800 12 6 -0.000000280 0.000000032 0.000000148 13 6 -0.000000006 -0.000000008 0.000000026 14 6 0.000000297 -0.000000170 -0.000000448 15 6 0.000000723 -0.000000115 -0.000000554 16 6 0.000000225 -0.000000540 -0.000000384 17 6 -0.000000353 -0.000000979 -0.000000690 18 6 -0.000000134 -0.000000563 -0.000000487 19 6 -0.000000249 -0.000000203 0.000000041 20 6 -0.000000211 -0.000000507 -0.000000270 21 6 -0.000000450 -0.000000779 -0.000000331 22 6 -0.000000551 -0.000000638 -0.000000291 23 6 -0.000000206 -0.000000313 -0.000000036 24 6 0.000000108 -0.000000054 0.000000015 25 6 0.000000051 -0.000000092 -0.000000254 26 6 0.000000272 0.000000323 0.000000098 27 6 0.000000546 0.000000684 0.000000301 28 6 0.000000717 0.000000932 0.000000318 29 6 0.000000655 0.000000741 0.000000280 30 6 0.000000396 0.000000378 0.000000114 31 6 0.000000234 0.000000187 -0.000000039 32 1 -0.000000983 0.000000772 0.000001216 33 1 -0.000000613 0.000000461 0.000000630 34 1 0.000000164 0.000000160 0.000000056 35 1 0.000000180 -0.000000426 -0.000000470 36 1 -0.000000386 -0.000001223 -0.000000864 37 1 -0.000000612 -0.000001070 -0.000000539 38 1 -0.000000695 -0.000000856 -0.000000336 39 1 0.000000237 0.000000261 0.000000080 40 1 0.000000292 0.000000070 -0.000000133 41 1 0.000000607 0.000000813 0.000000370 42 1 0.000000794 0.000000931 0.000000339 43 1 0.000000358 0.000000243 0.000000014 44 1 -0.000000517 -0.000000212 0.000000091 45 1 -0.000000545 -0.000000265 0.000000089 46 1 0.000000901 0.000000055 -0.000000441 47 1 0.000000888 -0.000000361 -0.000000821 48 1 0.000000911 0.000000020 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000040 Search for a local minimum. Step number 117 out of a maximum of 270 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 117 DE= 6.82D-12 DEPred=-1.56D-11 R=-4.39D-01 Trust test=-4.39D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.23242725D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003731 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.673078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975957 6.687831 2 9 0 -2.023073 10.801315 2.789515 3 9 0 2.366674 9.389046 -0.064359 4 8 0 1.086725 8.436989 4.451642 5 7 0 1.114476 11.198072 5.101789 6 7 0 2.091497 10.926226 5.993001 7 7 0 2.730217 12.591030 4.598076 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758085 4.204133 11.986496 10 6 0 3.034046 11.786219 5.648970 11 6 0 1.514408 12.187873 4.279504 12 6 0 -0.113712 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347737 8.334940 4.370522 15 6 0 -1.352044 7.106943 3.450612 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180351 7.281623 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978136 4.688874 11.273377 20 6 0 0.127338 6.443668 8.683990 21 6 0 -0.105090 6.381584 10.065752 22 6 0 0.823496 5.805736 10.917167 23 6 0 2.016634 5.283170 10.397748 24 6 0 2.264242 5.348904 9.020070 25 6 0 1.326477 5.924125 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280403 9.737404 0.642398 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434432 2.093903 32 1 0 3.973748 11.838074 6.182009 33 1 0 0.894737 12.578356 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961762 4.133342 36 1 0 -2.730403 7.073616 8.954850 37 1 0 -1.012244 6.804128 10.485757 38 1 0 0.637291 5.764828 11.985026 39 1 0 3.188330 4.946638 8.618766 40 1 0 1.513946 5.969546 7.109692 41 1 0 1.956502 8.704824 2.401814 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470839 0.359341 44 1 0 -0.937205 11.094422 4.812066 45 1 0 -0.271816 10.114798 6.132280 46 1 0 -0.462542 6.499244 3.630763 47 1 0 -2.238542 6.494191 3.634459 48 1 0 -1.357622 7.412365 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432462 3.917683 5.615128 2.836731 0.000000 6 N 5.892392 5.216092 6.255418 3.095425 1.350085 7 N 7.619864 5.391450 5.667730 4.469739 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364279 9 N 9.351799 12.709408 13.192515 9.045842 10.163810 10 C 7.179460 5.892450 6.231689 4.054997 2.080883 11 C 6.601105 4.081222 5.237264 3.779110 1.347518 12 C 4.085589 3.020716 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718241 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535972 4.994585 5.905711 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590942 12.288603 8.010111 9.161407 20 C 3.984201 7.639253 9.498605 4.775618 6.034150 21 C 4.702319 8.726758 10.852355 6.096175 7.023306 22 C 6.076496 9.955777 11.653988 6.985400 7.936031 23 C 6.767349 10.230072 11.244396 6.794667 7.990440 24 C 6.296806 9.323608 9.942841 5.638560 7.133558 25 C 4.981338 8.001698 9.000063 4.499700 6.108513 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917098 2.344368 3.608288 4.794485 4.743187 31 C 5.596700 1.356071 4.067210 3.683607 3.709830 32 H 7.954264 6.967477 6.899097 4.785023 3.122805 33 H 6.805598 3.486276 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829372 37 H 4.426879 8.731061 11.375581 6.594123 7.267516 38 H 6.775036 10.816708 12.700922 8.005893 8.782186 39 H 7.122250 9.768117 9.788093 5.827883 7.466620 40 H 4.922786 7.383795 7.992943 3.651853 5.615046 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146333 43 H 7.354622 2.554323 4.508660 5.764023 5.476173 44 H 4.164294 2.314245 6.132165 3.359784 2.074628 45 H 3.481094 3.835659 6.773971 2.735913 2.038921 46 H 4.215619 4.653039 5.478079 2.613222 5.170096 47 H 3.470082 4.394506 6.577952 3.936960 5.960058 48 H 4.611223 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409207 6.406663 0.000000 9 N 9.158931 11.224318 7.634765 0.000000 10 C 1.321493 1.358091 5.699098 9.908406 0.000000 11 C 2.204736 1.319930 5.655033 11.321304 2.084722 12 C 2.427756 3.601762 3.378370 10.062862 3.467303 13 C 3.305712 4.411514 2.978561 10.030035 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363447 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979699 8.013036 2.306442 7.761698 7.296503 18 C 5.196120 7.335221 1.378391 6.864399 6.497901 19 C 8.220283 10.347231 6.488971 1.162684 9.055904 20 C 5.585040 7.826860 2.462587 5.394848 6.797291 21 C 6.485836 8.745952 3.731877 4.832666 7.653249 22 C 7.216277 9.466083 4.877219 3.510044 8.270830 23 C 7.159014 9.356828 5.091051 2.592507 8.116384 24 C 6.348189 8.498209 4.251780 3.513082 7.307253 25 C 5.511296 7.695711 2.870737 4.835946 6.608243 26 C 4.061643 4.396077 4.436532 11.371205 4.692275 27 C 4.445007 4.492914 5.196915 11.546145 4.820963 28 C 5.540770 5.088470 6.546516 12.862525 5.686710 29 C 6.233798 5.569523 7.218165 13.948926 6.370599 30 C 5.967480 5.487225 6.696535 13.814740 6.273239 31 C 4.950142 4.922775 5.370145 12.591620 5.485174 32 H 2.100013 2.149920 6.310255 9.592478 1.081600 33 H 3.233526 2.147043 6.159784 12.272524 3.144870 34 H 3.195937 4.960895 1.948205 8.181633 4.320569 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845866 8.901782 3.349730 7.715263 8.146555 37 H 6.841766 9.064163 4.071615 5.636331 8.036679 38 H 8.041089 10.273481 5.836193 3.489287 9.063509 39 H 6.622171 8.649424 4.892462 3.495360 7.458107 40 H 5.113633 7.185512 2.522722 5.651199 6.186930 41 H 4.224864 4.530430 4.941352 10.740952 4.604359 42 H 7.184551 6.300256 8.291609 14.951846 7.201574 43 H 6.762874 6.169274 7.455340 14.724572 7.046106 44 H 3.255140 3.966814 4.099973 10.999739 4.117017 45 H 2.502611 4.183026 2.764902 9.243803 3.735768 46 H 5.630405 6.945449 2.992432 9.638439 6.652173 47 H 6.629850 7.923925 3.467626 10.533776 7.737184 48 H 6.094500 6.953718 4.181371 11.328568 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206087 4.787701 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358173 8.983867 8.944989 8.925042 9.262460 20 C 7.370167 5.371395 5.292236 4.935459 5.478754 21 C 8.355623 6.411070 6.535334 6.147798 6.770607 22 C 9.234047 7.494129 7.604141 7.346406 7.885148 23 C 9.239052 7.691969 7.643399 7.547168 7.933274 24 C 8.355042 6.849501 6.613082 6.601598 6.869286 25 C 7.379515 5.649075 5.356431 5.239245 5.559543 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720397 5.084928 4.352898 5.125935 5.100760 30 C 4.405556 4.397897 3.851229 4.424036 4.641585 31 C 3.710746 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332834 2.645472 1.924004 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126064 5.746095 5.880046 4.951643 5.674295 37 H 8.595712 6.557791 6.822909 6.312847 7.049853 38 H 10.069753 8.353928 8.565226 8.278073 8.865379 39 H 8.606201 7.310126 6.956994 7.078422 7.210529 40 H 6.832098 5.163029 4.640586 4.613824 4.785023 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553792 6.132875 5.436723 6.177139 6.065356 43 H 5.064019 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560424 30 C 5.872799 8.217203 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732515 7.881489 6.995809 8.833138 7.081977 33 H 5.738243 7.638315 7.222412 11.280746 8.078414 34 H 2.456342 4.208236 3.193652 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867997 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878810 44 H 3.395146 5.153368 5.022546 9.905023 6.144474 45 H 2.546481 3.916784 3.536381 8.150688 4.488624 46 H 2.767613 4.804080 4.193190 8.574687 5.087844 47 H 2.691683 4.484082 4.393338 9.424753 5.576532 48 H 3.436137 5.708149 5.405112 10.243408 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051075 7.944760 6.731764 27 C 8.715143 9.626734 9.389008 8.169852 7.082017 28 C 10.098551 11.010798 10.749377 9.508537 8.444374 29 C 10.856271 11.868251 11.733482 10.547275 9.401761 30 C 10.335028 11.446582 11.474312 10.382459 9.148601 31 C 8.979828 10.114780 10.203106 9.163141 7.898181 32 H 7.841789 8.290652 8.035516 7.286036 6.779471 33 H 9.094835 10.055942 10.113115 9.207932 8.153743 34 H 5.126630 6.019101 5.867295 4.751563 3.563627 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697489 7.426858 6.440295 42 H 11.933866 12.934985 12.771597 11.564896 10.440974 43 H 11.062547 12.226341 12.337341 11.291446 10.024920 44 H 7.106650 8.266954 8.584618 7.808171 6.570870 45 H 5.425577 6.531682 6.839287 6.122472 4.929050 46 H 6.445984 7.431456 7.308710 6.148436 4.918944 47 H 6.776861 7.930189 8.081781 7.112775 5.802190 48 H 7.834091 8.936223 8.936441 7.821892 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665722 6.508011 7.280134 7.282973 33 H 3.139219 3.621660 4.036803 4.063080 3.627602 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342892 9.153841 10.523881 11.167568 10.521972 38 H 10.066870 10.649194 12.035372 12.863339 12.395634 39 H 8.171902 8.212945 9.498109 10.629509 10.606107 40 H 5.914409 6.148784 7.488471 8.494815 8.333456 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951176 4.913302 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851833 8.679536 8.565714 5.249572 5.203898 37 H 9.143912 8.289932 9.273598 5.652637 6.815314 38 H 11.048053 9.038322 10.897427 7.041301 8.943659 39 H 9.463318 7.351635 9.479827 5.038515 8.087408 40 H 7.142081 6.430461 7.563316 2.781872 5.629949 41 H 3.369128 5.308145 4.159715 3.167093 4.521332 42 H 3.390762 8.069722 4.830284 6.932729 6.061383 43 H 2.135737 8.075738 4.155201 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249163 7.395446 6.230512 2.672559 3.062344 47 H 4.431903 8.581354 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819084 10.110483 7.368301 5.462758 42 H 11.093418 12.250866 13.935312 11.606000 9.513806 43 H 9.719746 11.166016 13.144042 11.567545 9.251543 44 H 6.045255 7.113580 9.073862 8.325037 6.127935 45 H 4.822898 5.519197 7.348697 6.698141 4.618160 46 H 5.815411 6.883755 8.458293 6.373353 4.036092 47 H 5.374405 6.967077 8.861962 7.529222 5.141369 48 H 6.704210 8.114516 9.926688 8.087063 5.700460 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518984 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822948320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000012 -0.000014 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 1507. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 -0.000000951 -0.000000839 2 9 -0.000000000 -0.000000197 -0.000000195 3 9 0.000000936 0.000001282 0.000000546 4 8 0.000000191 0.000000350 0.000000106 5 7 -0.000000475 0.000000376 0.000000372 6 7 -0.000000599 0.000000287 0.000000874 7 7 -0.000001039 0.000000712 0.000000929 8 7 0.000000056 -0.000000375 -0.000000177 9 7 -0.000000276 -0.000000123 0.000000146 10 6 -0.000000892 0.000000505 0.000001105 11 6 -0.000000579 0.000000584 0.000000720 12 6 -0.000000507 -0.000000157 0.000000206 13 6 0.000000225 0.000000183 0.000000003 14 6 0.000000253 -0.000000347 -0.000000306 15 6 0.000000810 -0.000000141 -0.000000551 16 6 -0.000000067 -0.000000431 -0.000000551 17 6 -0.000000117 -0.000000971 -0.000000713 18 6 -0.000000113 -0.000000672 -0.000000428 19 6 -0.000000317 -0.000000145 -0.000000009 20 6 -0.000000125 -0.000000499 -0.000000408 21 6 -0.000000436 -0.000000728 -0.000000462 22 6 -0.000000414 -0.000000656 -0.000000266 23 6 -0.000000289 -0.000000254 -0.000000179 24 6 -0.000000059 -0.000000006 -0.000000105 25 6 0.000000073 -0.000000189 -0.000000054 26 6 0.000000333 0.000000310 0.000000106 27 6 0.000000541 0.000000710 0.000000271 28 6 0.000000709 0.000000882 0.000000418 29 6 0.000000649 0.000000769 0.000000268 30 6 0.000000425 0.000000377 0.000000062 31 6 0.000000249 0.000000151 0.000000048 32 1 -0.000000929 0.000000794 0.000001241 33 1 -0.000000529 0.000000363 0.000000749 34 1 0.000000133 0.000000175 0.000000054 35 1 0.000000162 -0.000000441 -0.000000473 36 1 -0.000000373 -0.000001250 -0.000000828 37 1 -0.000000657 -0.000000996 -0.000000507 38 1 -0.000000694 -0.000000830 -0.000000311 39 1 0.000000180 0.000000238 0.000000112 40 1 0.000000259 0.000000038 -0.000000090 41 1 0.000000586 0.000000835 0.000000361 42 1 0.000000786 0.000000926 0.000000348 43 1 0.000000345 0.000000244 -0.000000000 44 1 -0.000000458 -0.000000224 0.000000101 45 1 -0.000000509 -0.000000217 0.000000106 46 1 0.000000849 0.000000072 -0.000000462 47 1 0.000000863 -0.000000378 -0.000000827 48 1 0.000000911 0.000000016 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000043 Search for a local minimum. Step number 118 out of a maximum of 270 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 118 DE= -3.27D-11 DEPred=-1.67D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.68404278D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003962 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 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0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.886796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975981 6.687838 2 9 0 -2.023079 10.801299 2.789507 3 9 0 2.366691 9.389065 -0.064349 4 8 0 1.086733 8.437001 4.451648 5 7 0 1.114458 11.198088 5.101789 6 7 0 2.091480 10.926255 5.993003 7 7 0 2.730182 12.591065 4.598076 8 7 0 -0.482868 7.381283 6.490169 9 7 0 3.758067 4.204085 11.986488 10 6 0 3.034019 11.786259 5.648972 11 6 0 1.514378 12.187893 4.279502 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334931 4.370520 15 6 0 -1.352020 7.106932 3.450615 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180338 7.281648 8.048485 18 6 0 -0.859624 7.036332 7.770414 19 6 0 2.978123 4.688836 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105058 6.381638 10.065759 22 6 0 0.823523 5.805779 10.917172 23 6 0 2.016626 5.283144 10.397744 24 6 0 2.264207 5.348821 9.020058 25 6 0 1.326448 5.924054 8.176591 26 6 0 0.056272 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956449 28 6 0 1.280414 9.737414 0.642404 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814913 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973719 11.838125 6.182013 33 1 0 0.894704 12.578367 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961745 4.133333 36 1 0 -2.730387 7.073651 8.954863 37 1 0 -1.012184 6.804237 10.485769 38 1 0 0.637341 5.764916 11.985037 39 1 0 3.188268 4.946502 8.618746 40 1 0 1.513894 5.969432 7.109676 41 1 0 1.956515 8.704842 2.401823 42 1 0 0.423449 10.832039 -0.994593 43 1 0 -1.610090 11.470823 0.359334 44 1 0 -0.937223 11.094415 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462515 6.499239 3.630773 47 1 0 -2.238515 6.494173 3.634457 48 1 0 -1.357593 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432435 3.917681 5.615125 2.836733 0.000000 6 N 5.892368 5.216090 6.255414 3.095429 1.350085 7 N 7.619836 5.391444 5.667727 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780964 4.364292 9 N 9.351797 12.709419 13.192520 9.045851 10.163849 10 C 7.179435 5.892446 6.231685 4.055002 2.080882 11 C 6.601076 4.081217 5.237262 3.779114 1.347518 12 C 4.085562 3.020718 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718258 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905692 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590951 12.288607 8.010118 9.161442 20 C 3.984200 7.639255 9.498605 4.775619 6.034162 21 C 4.702320 8.726744 10.852338 6.096157 7.023276 22 C 6.076496 9.955768 11.653974 6.985386 7.936015 23 C 6.767347 10.230079 11.244399 6.794672 7.990470 24 C 6.296803 9.323631 9.942862 5.638588 7.133630 25 C 4.981335 8.001720 9.000083 4.499730 6.108583 26 C 5.261455 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643858 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833946 3.618052 2.350530 4.942726 5.176543 30 C 6.917090 2.344368 3.608288 4.794485 4.743183 31 C 5.596690 1.356071 4.067210 3.683607 3.709827 32 H 7.954241 6.967473 6.899091 4.785029 3.122804 33 H 6.805567 3.486268 4.993076 4.257192 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188616 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058719 6.829348 37 H 4.426881 8.731029 11.375549 6.594087 7.267446 38 H 6.775037 10.816689 12.700898 8.005870 8.782147 39 H 7.122246 9.768153 9.788130 5.827928 7.466726 40 H 4.922780 7.383832 7.992983 3.651914 5.615158 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867639 4.506202 2.593014 5.986459 6.146328 43 H 7.354613 2.554323 4.508660 5.764023 5.476169 44 H 4.164259 2.314248 6.132168 3.359784 2.074628 45 H 3.481065 3.835664 6.773969 2.735911 2.038921 46 H 4.215635 4.653043 5.478086 2.613222 5.170098 47 H 3.470111 4.394506 6.577955 3.936960 5.960059 48 H 4.611239 3.475406 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409226 6.406679 0.000000 9 N 9.158981 11.224375 7.634765 0.000000 10 C 1.321493 1.358091 5.699116 9.908467 0.000000 11 C 2.204736 1.319930 5.655045 11.321349 2.084722 12 C 2.427756 3.601762 3.378378 10.062884 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722396 15 C 5.736607 6.932298 3.173261 10.363428 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979682 8.013017 2.306443 7.761695 7.296486 18 C 5.196124 7.335223 1.378391 6.864398 6.497906 19 C 8.220329 10.347282 6.488971 1.162684 9.055959 20 C 5.585058 7.826877 2.462587 5.394847 6.797310 21 C 6.485804 8.745920 3.731872 4.832666 7.653218 22 C 7.216262 9.466068 4.877215 3.510044 8.270815 23 C 7.159053 9.356870 5.091051 2.592507 8.116429 24 C 6.348280 8.498302 4.251783 3.513082 7.307355 25 C 5.511383 7.695796 2.870742 4.835946 6.608336 26 C 4.061641 4.396075 4.436535 11.371214 4.692273 27 C 4.445005 4.492913 5.196917 11.546152 4.820960 28 C 5.540766 5.088466 6.546517 12.862532 5.686705 29 C 6.233794 5.569516 7.218166 13.948933 6.370593 30 C 5.967477 5.487218 6.696536 13.814749 6.273233 31 C 4.950139 4.922770 5.370147 12.591629 5.485169 32 H 2.100013 2.149920 6.310275 9.592550 1.081600 33 H 3.233526 2.147043 6.159793 12.272564 3.144870 34 H 3.195950 4.960908 1.948208 8.181641 4.320583 35 H 5.083253 6.149409 3.323128 10.952243 6.148008 36 H 6.845844 8.901756 3.349730 7.715256 8.146531 37 H 6.841689 9.064083 4.071605 5.636332 8.036598 38 H 8.041045 10.273436 5.836188 3.489287 9.063463 39 H 6.622304 8.649564 4.892468 3.495359 7.458259 40 H 5.113771 7.185646 2.522731 5.651199 6.187076 41 H 4.224863 4.530432 4.941353 10.740958 4.604359 42 H 7.184546 6.300249 8.291610 14.951853 7.201567 43 H 6.762870 6.169266 7.455341 14.724582 7.046100 44 H 3.255139 3.966813 4.099978 10.999760 4.117016 45 H 2.502610 4.183025 2.764912 9.243825 3.735766 46 H 5.630408 6.945454 2.992418 9.638413 6.652177 47 H 6.629853 7.923926 3.467615 10.533752 7.737187 48 H 6.094500 6.953717 4.181361 11.328548 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787681 4.820747 3.915364 4.675152 18 C 6.660400 4.388097 4.276857 3.672041 4.348345 19 C 10.358213 8.983888 8.944998 8.925040 9.262442 20 C 7.370179 5.371399 5.292237 4.935458 5.478745 21 C 8.355593 6.411042 6.535316 6.147791 6.770605 22 C 9.234031 7.494112 7.604129 7.346401 7.885142 23 C 9.239084 7.691986 7.643406 7.547166 7.933258 24 C 8.355119 6.849548 6.613108 6.601600 6.869261 25 C 7.379586 5.649122 5.356459 5.239249 5.559519 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720392 5.084929 4.352898 5.125936 5.100764 30 C 4.405549 4.397897 3.851229 4.424036 4.641589 31 C 3.710741 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623570 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332844 2.645476 1.924004 2.496188 3.096269 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126038 5.746072 5.880037 4.951644 5.674306 37 H 8.595639 6.557732 6.822873 6.312835 7.049858 38 H 10.069711 8.353895 8.565204 8.278065 8.865378 39 H 8.606316 7.310198 6.957035 7.078428 7.210497 40 H 6.832213 5.163110 4.640636 4.613832 4.784987 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553787 6.132876 5.436723 6.177140 6.065360 43 H 5.064012 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725676 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579041 8.991055 8.560669 12.937365 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508989 7.774888 32 H 6.732518 7.881473 6.995816 8.833203 7.082000 33 H 5.738238 7.638294 7.222409 11.280781 8.078423 34 H 2.456341 4.208231 3.193651 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791646 6.922746 42 H 7.643646 10.057945 9.637376 13.955939 10.631109 43 H 6.516694 8.774818 8.669027 13.644165 9.878810 44 H 3.395139 5.153343 5.022538 9.905041 6.144476 45 H 2.546479 3.916762 3.536377 8.150707 4.488629 46 H 2.767613 4.804088 4.193184 8.574663 5.087830 47 H 2.691685 4.484099 4.393338 9.424731 5.576523 48 H 3.436137 5.708158 5.405108 10.243389 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051081 7.944784 6.731788 27 C 8.715126 9.626720 9.389013 8.169875 7.082040 28 C 10.098534 11.010784 10.749381 9.508558 8.444396 29 C 10.856255 11.868239 11.733486 10.547297 9.401782 30 C 10.335013 11.446571 11.474318 10.382481 9.148622 31 C 8.979812 10.114769 10.203112 9.163164 7.898203 32 H 7.841757 8.290638 8.035570 7.286151 6.779574 33 H 9.094806 10.055926 10.113142 9.207999 8.153805 34 H 5.126613 6.019089 5.867300 4.751589 3.563658 35 H 6.803730 8.074423 8.405834 7.547956 6.172329 36 H 2.933483 4.253049 5.274651 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269417 9.066389 8.697492 7.426882 6.440319 42 H 11.933850 12.934972 12.771601 11.564917 10.440994 43 H 11.062532 12.226331 12.337347 11.291467 10.024940 44 H 7.106621 8.266936 8.584631 7.808213 6.570911 45 H 5.425547 6.531664 6.839304 6.122520 4.929100 46 H 6.445979 7.431447 7.308688 6.148403 4.918912 47 H 6.776869 7.930190 8.081762 7.112738 5.802154 48 H 7.834088 8.936216 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508006 7.280127 7.282966 33 H 3.139216 3.621659 4.036801 4.063075 3.627595 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342857 9.153807 10.523848 11.167536 10.521939 38 H 10.066848 10.649170 12.035349 12.863316 12.395613 39 H 8.171941 8.212984 9.498146 10.629546 10.606143 40 H 5.914454 6.148829 7.488512 8.494853 8.333493 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655702 4.738558 5.443715 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133147 4.160087 0.000000 34 H 4.437306 4.951191 4.913310 0.000000 35 H 2.828816 7.122951 4.811884 3.496324 0.000000 36 H 7.851825 8.679513 8.565688 5.249566 5.203898 37 H 9.143879 8.289848 9.273529 5.652604 6.815303 38 H 11.048033 9.038273 10.897388 7.041280 8.943654 39 H 9.463355 7.351807 9.479928 5.038557 8.087418 40 H 7.142121 6.430619 7.563416 2.781935 5.629959 41 H 3.369128 5.308145 4.159717 3.167092 4.521331 42 H 3.390762 8.069714 4.830279 6.932728 6.061382 43 H 2.135737 8.075731 4.155192 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015037 46 H 4.249168 7.395452 6.230515 2.672549 3.062344 47 H 4.431904 8.581359 6.845220 3.908530 2.517634 48 H 3.069278 7.893230 5.738728 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819050 10.110458 7.368342 5.462806 42 H 11.093415 12.250834 13.935289 11.606036 9.513842 43 H 9.719739 11.165984 13.144022 11.567580 9.251578 44 H 6.045226 7.113519 9.073827 8.325102 6.128004 45 H 4.822873 5.519133 7.348662 6.698212 4.618242 46 H 5.815422 6.883758 8.458289 6.373311 4.036044 47 H 5.374426 6.967101 8.861973 7.529171 5.141311 48 H 6.704221 8.114518 9.926684 8.087033 5.700429 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768275 4.400703 47 H 4.899462 6.879770 5.990692 4.923652 4.818293 48 H 3.557225 5.138040 4.550295 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819860362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000015 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2250 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2308 2108. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000179 -0.000000998 -0.000000694 2 9 0.000000015 -0.000000201 -0.000000149 3 9 0.000000958 0.000001258 0.000000548 4 8 0.000000280 0.000000295 0.000000193 5 7 -0.000000702 0.000000096 0.000000717 6 7 -0.000000793 0.000000425 0.000000518 7 7 -0.000000563 0.000000694 0.000001235 8 7 0.000000066 -0.000000312 -0.000000496 9 7 -0.000000356 -0.000000045 0.000000073 10 6 -0.000000758 0.000000772 0.000000940 11 6 -0.000000707 0.000000308 0.000000806 12 6 -0.000000271 0.000000045 0.000000140 13 6 -0.000000021 -0.000000014 0.000000022 14 6 0.000000295 -0.000000158 -0.000000455 15 6 0.000000717 -0.000000115 -0.000000555 16 6 0.000000235 -0.000000541 -0.000000379 17 6 -0.000000364 -0.000000982 -0.000000691 18 6 -0.000000131 -0.000000556 -0.000000482 19 6 -0.000000240 -0.000000210 0.000000050 20 6 -0.000000214 -0.000000508 -0.000000265 21 6 -0.000000452 -0.000000780 -0.000000326 22 6 -0.000000564 -0.000000635 -0.000000287 23 6 -0.000000201 -0.000000316 -0.000000030 24 6 0.000000117 -0.000000055 0.000000011 25 6 0.000000049 -0.000000087 -0.000000264 26 6 0.000000262 0.000000327 0.000000090 27 6 0.000000544 0.000000684 0.000000303 28 6 0.000000719 0.000000933 0.000000319 29 6 0.000000657 0.000000740 0.000000277 30 6 0.000000392 0.000000379 0.000000117 31 6 0.000000230 0.000000184 -0.000000034 32 1 -0.000000988 0.000000773 0.000001213 33 1 -0.000000619 0.000000467 0.000000623 34 1 0.000000174 0.000000156 0.000000061 35 1 0.000000181 -0.000000425 -0.000000470 36 1 -0.000000387 -0.000001222 -0.000000864 37 1 -0.000000611 -0.000001073 -0.000000540 38 1 -0.000000695 -0.000000857 -0.000000335 39 1 0.000000241 0.000000262 0.000000078 40 1 0.000000294 0.000000072 -0.000000134 41 1 0.000000606 0.000000814 0.000000368 42 1 0.000000794 0.000000932 0.000000336 43 1 0.000000358 0.000000244 0.000000014 44 1 -0.000000525 -0.000000212 0.000000087 45 1 -0.000000548 -0.000000270 0.000000085 46 1 0.000000904 0.000000054 -0.000000440 47 1 0.000000891 -0.000000360 -0.000000821 48 1 0.000000911 0.000000021 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000046 Search for a local minimum. Step number 119 out of a maximum of 270 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 119 DE= 2.32D-11 DEPred=-1.89D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.09900469D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004155 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 -0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 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0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.078859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975955 6.687831 2 9 0 -2.023072 10.801316 2.789516 3 9 0 2.366673 9.389045 -0.064360 4 8 0 1.086725 8.436989 4.451641 5 7 0 1.114477 11.198071 5.101790 6 7 0 2.091498 10.926225 5.993002 7 7 0 2.730219 12.591028 4.598076 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758085 4.204136 11.986496 10 6 0 3.034048 11.786217 5.648970 11 6 0 1.514410 12.187872 4.279504 12 6 0 -0.113712 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347737 8.334940 4.370522 15 6 0 -1.352045 7.106944 3.450612 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180351 7.281622 8.048476 18 6 0 -0.859632 7.036327 7.770412 19 6 0 2.978136 4.688876 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105091 6.381582 10.065752 22 6 0 0.823494 5.805734 10.917167 23 6 0 2.016634 5.283171 10.397749 24 6 0 2.264244 5.348908 9.020071 25 6 0 1.326479 5.924128 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174308 9.306642 1.956442 28 6 0 1.280402 9.737404 0.642397 29 6 0 0.304992 10.513590 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973749 11.838071 6.182010 33 1 0 0.894739 12.578356 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961763 4.133342 36 1 0 -2.730404 7.073614 8.954850 37 1 0 -1.012247 6.804123 10.485757 38 1 0 0.637289 5.764824 11.985026 39 1 0 3.188333 4.946645 8.618767 40 1 0 1.513949 5.969551 7.109693 41 1 0 1.956501 8.704823 2.401813 42 1 0 0.423440 10.832039 -0.994594 43 1 0 -1.610088 11.470840 0.359342 44 1 0 -0.937204 11.094422 4.812066 45 1 0 -0.271816 10.114798 6.132280 46 1 0 -0.462543 6.499244 3.630762 47 1 0 -2.238544 6.494192 3.634459 48 1 0 -1.357623 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432463 3.917683 5.615128 2.836730 0.000000 6 N 5.892393 5.216092 6.255419 3.095425 1.350085 7 N 7.619865 5.391451 5.667731 4.469738 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364278 9 N 9.351799 12.709407 13.192515 9.045842 10.163808 10 C 7.179461 5.892451 6.231690 4.054996 2.080883 11 C 6.601106 4.081223 5.237264 3.779110 1.347518 12 C 4.085591 3.020716 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718240 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535972 4.994585 5.905712 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590941 12.288603 8.010110 9.161405 20 C 3.984201 7.639253 9.498605 4.775618 6.034149 21 C 4.702319 8.726759 10.852355 6.096176 7.023307 22 C 6.076496 9.955777 11.653989 6.985400 7.936031 23 C 6.767349 10.230071 11.244396 6.794666 7.990439 24 C 6.296806 9.323607 9.942841 5.638559 7.133555 25 C 4.981338 8.001697 9.000062 4.499698 6.108510 26 C 5.261464 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592379 4.081050 1.341955 4.029755 4.695451 29 C 7.833951 3.618052 2.350530 4.942726 5.176548 30 C 6.917098 2.344368 3.608288 4.794485 4.743188 31 C 5.596701 1.356071 4.067210 3.683607 3.709830 32 H 7.954265 6.967477 6.899098 4.785023 3.122805 33 H 6.805599 3.486277 4.993076 4.257189 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829373 37 H 4.426879 8.731062 11.375583 6.594125 7.267520 38 H 6.775036 10.816708 12.700923 8.005894 8.782188 39 H 7.122250 9.768116 9.788091 5.827880 7.466615 40 H 4.922786 7.383793 7.992941 3.651850 5.615040 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146333 43 H 7.354623 2.554323 4.508660 5.764024 5.476173 44 H 4.164295 2.314245 6.132164 3.359784 2.074628 45 H 3.481095 3.835659 6.773971 2.735913 2.038921 46 H 4.215619 4.653039 5.478078 2.613222 5.170096 47 H 3.470081 4.394505 6.577952 3.936961 5.960058 48 H 4.611223 3.475400 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409206 6.406662 0.000000 9 N 9.158929 11.224314 7.634765 0.000000 10 C 1.321493 1.358091 5.699097 9.908402 0.000000 11 C 2.204736 1.319930 5.655032 11.321301 2.084722 12 C 2.427756 3.601762 3.378369 10.062861 3.467303 13 C 3.305711 4.411514 2.978561 10.030035 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363448 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979699 8.013037 2.306442 7.761698 7.296504 18 C 5.196120 7.335220 1.378391 6.864400 6.497901 19 C 8.220280 10.347227 6.488971 1.162684 9.055901 20 C 5.585039 7.826859 2.462587 5.394848 6.797289 21 C 6.485837 8.745953 3.731878 4.832666 7.653250 22 C 7.216278 9.466083 4.877219 3.510044 8.270830 23 C 7.159012 9.356825 5.091051 2.592507 8.116381 24 C 6.348185 8.498204 4.251780 3.513082 7.307248 25 C 5.511292 7.695706 2.870737 4.835946 6.608238 26 C 4.061643 4.396078 4.436532 11.371204 4.692276 27 C 4.445008 4.492915 5.196915 11.546145 4.820963 28 C 5.540770 5.088471 6.546516 12.862525 5.686711 29 C 6.233799 5.569524 7.218165 13.948926 6.370600 30 C 5.967481 5.487227 6.696534 13.814740 6.273241 31 C 4.950142 4.922776 5.370145 12.591619 5.485174 32 H 2.100013 2.149920 6.310254 9.592473 1.081600 33 H 3.233525 2.147043 6.159784 12.272522 3.144870 34 H 3.195936 4.960894 1.948205 8.181633 4.320568 35 H 5.083249 6.149410 3.323126 10.952241 6.148007 36 H 6.845867 8.901783 3.349730 7.715263 8.146556 37 H 6.841769 9.064166 4.071616 5.636331 8.036683 38 H 8.041090 10.273482 5.836193 3.489287 9.063511 39 H 6.622164 8.649417 4.892462 3.495360 7.458099 40 H 5.113626 7.185505 2.522721 5.651199 6.186923 41 H 4.224865 4.530431 4.941352 10.740952 4.604359 42 H 7.184552 6.300257 8.291609 14.951846 7.201575 43 H 6.762874 6.169276 7.455340 14.724571 7.046107 44 H 3.255140 3.966814 4.099973 10.999739 4.117017 45 H 2.502611 4.183026 2.764901 9.243803 3.735768 46 H 5.630405 6.945449 2.992433 9.638440 6.652172 47 H 6.629849 7.923925 3.467626 10.533777 7.737184 48 H 6.094500 6.953719 4.181371 11.328569 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206088 4.787702 4.820756 3.915364 4.675142 18 C 6.660400 4.388101 4.276860 3.672043 4.348348 19 C 10.358171 8.983866 8.944989 8.925042 9.262460 20 C 7.370166 5.371394 5.292236 4.935460 5.478755 21 C 8.355624 6.411071 6.535335 6.147798 6.770607 22 C 9.234047 7.494130 7.604142 7.346407 7.885148 23 C 9.239050 7.691969 7.643399 7.547168 7.933275 24 C 8.355038 6.849499 6.613081 6.601598 6.869287 25 C 7.379511 5.649072 5.356430 5.239245 5.559544 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667925 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720398 5.084928 4.352898 5.125935 5.100760 30 C 4.405556 4.397897 3.851229 4.424035 4.641585 31 C 3.710747 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332833 2.645472 1.924004 2.496191 3.096278 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126065 5.746096 5.880046 4.951643 5.674294 37 H 8.595715 6.557794 6.822910 6.312848 7.049852 38 H 10.069754 8.353930 8.565227 8.278073 8.865379 39 H 8.606195 7.310123 6.956992 7.078422 7.210530 40 H 6.832092 5.163025 4.640583 4.613824 4.785024 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553793 6.132875 5.436723 6.177139 6.065356 43 H 5.064020 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560424 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732514 7.881489 6.995808 8.833134 7.081975 33 H 5.738243 7.638316 7.222412 11.280744 8.078414 34 H 2.456342 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878809 44 H 3.395147 5.153369 5.022547 9.905022 6.144474 45 H 2.546481 3.916785 3.536381 8.150687 4.488624 46 H 2.767613 4.804079 4.193190 8.574688 5.087844 47 H 2.691683 4.484081 4.393338 9.424754 5.576532 48 H 3.436137 5.708149 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089736 9.051075 7.944759 6.731763 27 C 8.715144 9.626734 9.389008 8.169851 7.082016 28 C 10.098552 11.010799 10.749377 9.508536 8.444373 29 C 10.856272 11.868252 11.733482 10.547274 9.401760 30 C 10.335029 11.446583 11.474312 10.382458 9.148600 31 C 8.979829 10.114781 10.203105 9.163140 7.898180 32 H 7.841789 8.290652 8.035512 7.286030 6.779466 33 H 9.094837 10.055943 10.113113 9.207929 8.153740 34 H 5.126631 6.019101 5.867294 4.751562 3.563626 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269436 9.066404 8.697489 7.426857 6.440294 42 H 11.933867 12.934985 12.771597 11.564895 10.440973 43 H 11.062548 12.226342 12.337341 11.291445 10.024919 44 H 7.106652 8.266955 8.584617 7.808170 6.570868 45 H 5.425579 6.531683 6.839287 6.122470 4.929048 46 H 6.445984 7.431457 7.308711 6.148438 4.918945 47 H 6.776860 7.930189 8.081782 7.112776 5.802192 48 H 7.834091 8.936224 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508012 7.280135 7.282974 33 H 3.139219 3.621660 4.036803 4.063080 3.627603 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319309 9.606206 10.030537 9.211749 37 H 8.342893 9.153842 10.523882 11.167570 10.521973 38 H 10.066871 10.649195 12.035373 12.863340 12.395635 39 H 8.171900 8.212943 9.498107 10.629508 10.606105 40 H 5.914407 6.148782 7.488469 8.494813 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970036 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323266 3.655696 4.738550 5.443707 5.226120 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951175 4.913302 0.000000 35 H 2.828817 7.122948 4.811889 3.496324 0.000000 36 H 7.851833 8.679536 8.565716 5.249572 5.203898 37 H 9.143914 8.289935 9.273602 5.652639 6.815314 38 H 11.048054 9.038323 10.897429 7.041302 8.943660 39 H 9.463316 7.351626 9.479821 5.038513 8.087408 40 H 7.142079 6.430453 7.563311 2.781869 5.629949 41 H 3.369128 5.308146 4.159715 3.167093 4.521332 42 H 3.390762 8.069724 4.830284 6.932729 6.061383 43 H 2.135737 8.075739 4.155202 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015030 46 H 4.249162 7.395446 6.230512 2.672560 3.062344 47 H 4.431902 8.581354 6.845223 3.908537 2.517635 48 H 3.069274 7.893230 5.738730 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819086 10.110484 7.368299 5.462756 42 H 11.093418 12.250868 13.935313 11.605999 9.513804 43 H 9.719746 11.166017 13.144042 11.567544 9.251542 44 H 6.045256 7.113583 9.073864 8.325034 6.127932 45 H 4.822899 5.519200 7.348699 6.698138 4.618156 46 H 5.815411 6.883754 8.458293 6.373355 4.036094 47 H 5.374404 6.967076 8.861962 7.529224 5.141372 48 H 6.704209 8.114516 9.926688 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518984 0.000000 45 H 4.568348 7.196538 6.079197 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550289 4.421018 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823027069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000013 -0.000016 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1111 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2410 72. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 -0.000000950 -0.000000842 2 9 -0.000000009 -0.000000194 -0.000000201 3 9 0.000000933 0.000001284 0.000000547 4 8 0.000000178 0.000000359 0.000000090 5 7 -0.000000430 0.000000397 0.000000344 6 7 -0.000000594 0.000000269 0.000000921 7 7 -0.000001078 0.000000715 0.000000892 8 7 0.000000060 -0.000000375 -0.000000160 9 7 -0.000000275 -0.000000125 0.000000148 10 6 -0.000000924 0.000000474 0.000001107 11 6 -0.000000575 0.000000616 0.000000716 12 6 -0.000000517 -0.000000171 0.000000216 13 6 0.000000240 0.000000192 0.000000006 14 6 0.000000254 -0.000000360 -0.000000299 15 6 0.000000817 -0.000000141 -0.000000549 16 6 -0.000000075 -0.000000432 -0.000000558 17 6 -0.000000108 -0.000000968 -0.000000710 18 6 -0.000000115 -0.000000678 -0.000000436 19 6 -0.000000323 -0.000000140 -0.000000015 20 6 -0.000000122 -0.000000499 -0.000000410 21 6 -0.000000434 -0.000000727 -0.000000467 22 6 -0.000000400 -0.000000659 -0.000000270 23 6 -0.000000296 -0.000000250 -0.000000184 24 6 -0.000000067 -0.000000005 -0.000000102 25 6 0.000000075 -0.000000194 -0.000000045 26 6 0.000000344 0.000000306 0.000000115 27 6 0.000000541 0.000000710 0.000000269 28 6 0.000000708 0.000000881 0.000000418 29 6 0.000000646 0.000000771 0.000000272 30 6 0.000000429 0.000000376 0.000000058 31 6 0.000000255 0.000000153 0.000000044 32 1 -0.000000925 0.000000794 0.000001244 33 1 -0.000000523 0.000000358 0.000000756 34 1 0.000000124 0.000000178 0.000000049 35 1 0.000000162 -0.000000442 -0.000000473 36 1 -0.000000371 -0.000001251 -0.000000826 37 1 -0.000000659 -0.000000992 -0.000000507 38 1 -0.000000694 -0.000000829 -0.000000312 39 1 0.000000176 0.000000237 0.000000113 40 1 0.000000257 0.000000037 -0.000000089 41 1 0.000000588 0.000000834 0.000000363 42 1 0.000000786 0.000000925 0.000000351 43 1 0.000000345 0.000000243 -0.000000000 44 1 -0.000000450 -0.000000224 0.000000105 45 1 -0.000000505 -0.000000211 0.000000111 46 1 0.000000846 0.000000072 -0.000000463 47 1 0.000000860 -0.000000380 -0.000000827 48 1 0.000000910 0.000000016 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000050 Search for a local minimum. Step number 120 out of a maximum of 270 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 120 DE= -2.46D-11 DEPred=-2.08D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.65860299D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004402 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.336741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975982 6.687839 2 9 0 -2.023079 10.801298 2.789506 3 9 0 2.366693 9.389066 -0.064348 4 8 0 1.086733 8.437002 4.451648 5 7 0 1.114456 11.198089 5.101788 6 7 0 2.091479 10.926257 5.993003 7 7 0 2.730180 12.591067 4.598075 8 7 0 -0.482868 7.381282 6.490169 9 7 0 3.758066 4.204082 11.986487 10 6 0 3.034018 11.786262 5.648971 11 6 0 1.514376 12.187894 4.279502 12 6 0 -0.113724 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347727 8.334931 4.370520 15 6 0 -1.352019 7.106931 3.450615 16 6 0 -1.466687 7.890381 5.802418 17 6 0 -2.180337 7.281649 8.048485 18 6 0 -0.859623 7.036332 7.770414 19 6 0 2.978122 4.688833 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105056 6.381641 10.065759 22 6 0 0.823524 5.805781 10.917172 23 6 0 2.016626 5.283142 10.397743 24 6 0 2.264205 5.348816 9.020057 25 6 0 1.326446 5.924050 8.176591 26 6 0 0.056272 9.652059 2.717141 27 6 0 1.174320 9.306653 1.956449 28 6 0 1.280415 9.737415 0.642404 29 6 0 0.305001 10.513590 0.034951 30 6 0 -0.814913 10.866127 0.781474 31 6 0 -0.918333 10.434423 2.093900 32 1 0 3.973717 11.838129 6.182011 33 1 0 0.894701 12.578367 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212214 8.961744 4.133332 36 1 0 -2.730386 7.073653 8.954864 37 1 0 -1.012181 6.804243 10.485769 38 1 0 0.637344 5.764921 11.985038 39 1 0 3.188265 4.946494 8.618745 40 1 0 1.513891 5.969425 7.109675 41 1 0 1.956516 8.704843 2.401824 42 1 0 0.423450 10.832040 -0.994593 43 1 0 -1.610090 11.470822 0.359333 44 1 0 -0.937224 11.094414 4.812066 45 1 0 -0.271822 10.114800 6.132281 46 1 0 -0.462514 6.499238 3.630773 47 1 0 -2.238514 6.494172 3.634457 48 1 0 -1.357591 7.412348 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432433 3.917680 5.615124 2.836733 0.000000 6 N 5.892367 5.216090 6.255413 3.095429 1.350085 7 N 7.619834 5.391443 5.667726 4.469745 2.191957 8 N 2.556675 5.269124 7.423805 2.780964 4.364294 9 N 9.351796 12.709420 13.192520 9.045851 10.163851 10 C 7.179434 5.892446 6.231683 4.055002 2.080882 11 C 6.601074 4.081216 5.237262 3.779115 1.347518 12 C 4.085560 3.020718 5.826394 2.423343 1.443769 13 C 4.035291 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718259 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330049 9.535971 4.994580 5.905691 18 C 2.544208 6.351224 8.793632 4.094433 5.323417 19 C 8.192198 11.590952 12.288607 8.010119 9.161445 20 C 3.984200 7.639255 9.498605 4.775620 6.034163 21 C 4.702320 8.726743 10.852337 6.096155 7.023275 22 C 6.076496 9.955767 11.653973 6.985385 7.936014 23 C 6.767346 10.230080 11.244399 6.794673 7.990472 24 C 6.296802 9.323633 9.942863 5.638589 7.133634 25 C 4.981334 8.001722 9.000084 4.499732 6.108587 26 C 5.261455 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643857 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695446 29 C 7.833945 3.618052 2.350530 4.942725 5.176542 30 C 6.917089 2.344368 3.608288 4.794485 4.743183 31 C 5.596690 1.356071 4.067210 3.683607 3.709826 32 H 7.954240 6.967473 6.899090 4.785029 3.122804 33 H 6.805564 3.486267 4.993076 4.257192 2.137746 34 H 4.132650 4.786502 5.737790 0.975652 3.188616 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058719 6.829347 37 H 4.426881 8.731027 11.375547 6.594085 7.267442 38 H 6.775037 10.816688 12.700896 8.005868 8.782145 39 H 7.122245 9.768155 9.788132 5.827931 7.466733 40 H 4.922780 7.383834 7.992985 3.651918 5.615165 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867639 4.506202 2.593014 5.986459 6.146328 43 H 7.354613 2.554323 4.508660 5.764023 5.476168 44 H 4.164256 2.314248 6.132168 3.359784 2.074627 45 H 3.481064 3.835664 6.773969 2.735911 2.038921 46 H 4.215636 4.653043 5.478086 2.613221 5.170098 47 H 3.470113 4.394507 6.577955 3.936960 5.960059 48 H 4.611240 3.475406 4.884448 3.350816 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409227 6.406680 0.000000 9 N 9.158985 11.224380 7.634765 0.000000 10 C 1.321493 1.358091 5.699118 9.908471 0.000000 11 C 2.204736 1.319930 5.655046 11.321352 2.084722 12 C 2.427756 3.601762 3.378378 10.062886 3.467303 13 C 3.305713 4.411515 2.978565 10.030046 4.294137 14 C 4.601692 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932298 3.173261 10.363427 6.779839 16 C 4.681177 6.415651 1.303872 8.895479 5.954643 17 C 5.979681 8.013016 2.306443 7.761695 7.296485 18 C 5.196125 7.335223 1.378391 6.864398 6.497907 19 C 8.220332 10.347286 6.488971 1.162684 9.055963 20 C 5.585059 7.826879 2.462587 5.394847 6.797312 21 C 6.485803 8.745919 3.731872 4.832666 7.653217 22 C 7.216262 9.466067 4.877215 3.510044 8.270815 23 C 7.159056 9.356873 5.091051 2.592507 8.116433 24 C 6.348286 8.498309 4.251783 3.513082 7.307362 25 C 5.511389 7.695802 2.870743 4.835946 6.608343 26 C 4.061641 4.396074 4.436535 11.371214 4.692272 27 C 4.445004 4.492912 5.196917 11.546152 4.820959 28 C 5.540765 5.088465 6.546517 12.862532 5.686704 29 C 6.233793 5.569515 7.218166 13.948934 6.370592 30 C 5.967476 5.487216 6.696536 13.814749 6.273232 31 C 4.950139 4.922768 5.370148 12.591630 5.485168 32 H 2.100013 2.149920 6.310277 9.592555 1.081600 33 H 3.233526 2.147043 6.159794 12.272566 3.144870 34 H 3.195951 4.960909 1.948208 8.181641 4.320584 35 H 5.083253 6.149409 3.323128 10.952243 6.148009 36 H 6.845843 8.901755 3.349730 7.715256 8.146530 37 H 6.841685 9.064079 4.071605 5.636332 8.036594 38 H 8.041043 10.273434 5.836187 3.489287 9.063461 39 H 6.622313 8.649574 4.892468 3.495359 7.458269 40 H 5.113780 7.185655 2.522732 5.651199 6.187086 41 H 4.224862 4.530432 4.941353 10.740959 4.604358 42 H 7.184545 6.300247 8.291610 14.951853 7.201565 43 H 6.762869 6.169264 7.455342 14.724582 7.046098 44 H 3.255139 3.966813 4.099978 10.999761 4.117016 45 H 2.502610 4.183025 2.764913 9.243826 3.735766 46 H 5.630408 6.945454 2.992417 9.638412 6.652178 47 H 6.629853 7.923926 3.467614 10.533750 7.737187 48 H 6.094500 6.953717 4.181361 11.328546 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206065 4.787680 4.820747 3.915364 4.675153 18 C 6.660400 4.388096 4.276857 3.672041 4.348345 19 C 10.358216 8.983889 8.944999 8.925040 9.262441 20 C 7.370180 5.371399 5.292238 4.935458 5.478744 21 C 8.355591 6.411040 6.535315 6.147790 6.770605 22 C 9.234030 7.494111 7.604129 7.346400 7.885142 23 C 9.239087 7.691987 7.643406 7.547166 7.933257 24 C 8.355124 6.849551 6.613109 6.601601 6.869259 25 C 7.379591 5.649125 5.356460 5.239249 5.559517 26 C 3.316248 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391818 4.724888 3.809145 4.772100 4.662103 29 C 4.720391 5.084929 4.352898 5.125936 5.100764 30 C 4.405548 4.397897 3.851229 4.424036 4.641589 31 C 3.710740 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221417 6.623570 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332845 2.645477 1.924004 2.496188 3.096269 35 H 4.931215 2.743123 2.169647 1.093842 2.155545 36 H 8.126037 5.746070 5.880037 4.951644 5.674307 37 H 8.595635 6.557728 6.822870 6.312834 7.049859 38 H 10.069709 8.353892 8.565203 8.278064 8.865378 39 H 8.606324 7.310202 6.957037 7.078428 7.210495 40 H 6.832220 5.163115 4.640639 4.613832 4.784985 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553786 6.132876 5.436723 6.177140 6.065360 43 H 5.064011 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304695 1.091569 2.178221 2.725676 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979242 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553813 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579041 8.991055 8.560669 12.937365 9.560425 30 C 5.872798 8.217197 7.969606 12.752488 9.104712 31 C 4.530558 6.854906 6.616138 11.508989 7.774888 32 H 6.732519 7.881473 6.995817 8.833208 7.082002 33 H 5.738237 7.638292 7.222408 11.280784 8.078424 34 H 2.456341 4.208230 3.193650 7.119459 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791646 6.922746 42 H 7.643646 10.057944 9.637376 13.955939 10.631109 43 H 6.516694 8.774817 8.669027 13.644166 9.878811 44 H 3.395138 5.153341 5.022537 9.905041 6.144475 45 H 2.546479 3.916760 3.536376 8.150708 4.488629 46 H 2.767613 4.804088 4.193184 8.574661 5.087830 47 H 2.691686 4.484100 4.393338 9.424729 5.576523 48 H 3.436137 5.708158 5.405108 10.243388 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045114 9.089722 9.051081 7.944785 6.731789 27 C 8.715125 9.626719 9.389013 8.169876 7.082041 28 C 10.098533 11.010784 10.749381 9.508559 8.444397 29 C 10.856254 11.868238 11.733486 10.547298 9.401783 30 C 10.335012 11.446570 11.474318 10.382482 9.148623 31 C 8.979811 10.114768 10.203112 9.163165 7.898205 32 H 7.841757 8.290639 8.035574 7.286159 6.779582 33 H 9.094804 10.055925 10.113144 9.208004 8.153809 34 H 5.126612 6.019088 5.867300 4.751591 3.563659 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933484 4.253049 5.274651 5.284434 4.287794 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269416 9.066388 8.697492 7.426883 6.440321 42 H 11.933849 12.934971 12.771601 11.564918 10.440995 43 H 11.062531 12.226330 12.337347 11.291468 10.024941 44 H 7.106619 8.266935 8.584632 7.808216 6.570913 45 H 5.425545 6.531663 6.839304 6.122523 4.929103 46 H 6.445979 7.431446 7.308687 6.148401 4.918910 47 H 6.776869 7.930190 8.081761 7.112735 5.802151 48 H 7.834087 8.936216 8.936423 7.821867 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508005 7.280126 7.282965 33 H 3.139215 3.621659 4.036801 4.063074 3.627594 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302248 8.319305 9.606203 10.030532 9.211743 37 H 8.342855 9.153805 10.523846 11.167534 10.521937 38 H 10.066847 10.649169 12.035347 12.863315 12.395612 39 H 8.171943 8.212986 9.498148 10.629548 10.606145 40 H 5.914457 6.148832 7.488514 8.494855 8.333495 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655703 4.738558 5.443715 5.226128 47 H 4.009957 4.730031 5.643923 5.965034 5.411113 48 H 2.667391 3.193272 3.931823 4.240543 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528032 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951192 4.913310 0.000000 35 H 2.828816 7.122951 4.811883 3.496324 0.000000 36 H 7.851824 8.679513 8.565686 5.249566 5.203898 37 H 9.143877 8.289844 9.273525 5.652602 6.815302 38 H 11.048031 9.038272 10.897386 7.041279 8.943654 39 H 9.463357 7.351819 9.479935 5.038560 8.087418 40 H 7.142123 6.430629 7.563423 2.781939 5.629960 41 H 3.369128 5.308145 4.159717 3.167092 4.521331 42 H 3.390762 8.069713 4.830279 6.932728 6.061382 43 H 2.135737 8.075729 4.155191 6.558952 4.571772 44 H 2.797208 5.152398 2.705774 3.635796 2.575764 45 H 4.102275 4.582242 3.800278 2.549823 3.015038 46 H 4.249169 7.395452 6.230515 2.672548 3.062344 47 H 4.431904 8.581359 6.845220 3.908529 2.517634 48 H 3.069278 7.893230 5.738728 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757933 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819048 10.110457 7.368344 5.462809 42 H 11.093414 12.250832 13.935288 11.606038 9.513844 43 H 9.719738 11.165983 13.144021 11.567582 9.251581 44 H 6.045224 7.113515 9.073825 8.325106 6.128008 45 H 4.822871 5.519129 7.348659 6.698216 4.618247 46 H 5.815422 6.883758 8.458288 6.373308 4.036042 47 H 5.374427 6.967103 8.861973 7.529168 5.141307 48 H 6.704222 8.114519 9.926684 8.087031 5.700427 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496672 6.399384 6.061015 4.768275 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818293 48 H 3.557225 5.138041 4.550295 4.421020 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819707238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000016 -0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000183 -0.000000998 -0.000000691 2 9 0.000000025 -0.000000205 -0.000000142 3 9 0.000000961 0.000001256 0.000000547 4 8 0.000000294 0.000000286 0.000000211 5 7 -0.000000748 0.000000072 0.000000747 6 7 -0.000000797 0.000000444 0.000000468 7 7 -0.000000521 0.000000689 0.000001272 8 7 0.000000063 -0.000000312 -0.000000512 9 7 -0.000000358 -0.000000041 0.000000071 10 6 -0.000000725 0.000000804 0.000000940 11 6 -0.000000714 0.000000275 0.000000809 12 6 -0.000000262 0.000000059 0.000000128 13 6 -0.000000035 -0.000000024 0.000000019 14 6 0.000000294 -0.000000144 -0.000000463 15 6 0.000000710 -0.000000115 -0.000000557 16 6 0.000000242 -0.000000540 -0.000000371 17 6 -0.000000374 -0.000000985 -0.000000695 18 6 -0.000000127 -0.000000551 -0.000000475 19 6 -0.000000233 -0.000000217 0.000000057 20 6 -0.000000217 -0.000000508 -0.000000263 21 6 -0.000000456 -0.000000781 -0.000000322 22 6 -0.000000578 -0.000000632 -0.000000284 23 6 -0.000000194 -0.000000319 -0.000000025 24 6 0.000000126 -0.000000056 0.000000007 25 6 0.000000046 -0.000000082 -0.000000274 26 6 0.000000249 0.000000333 0.000000079 27 6 0.000000545 0.000000683 0.000000304 28 6 0.000000721 0.000000934 0.000000320 29 6 0.000000659 0.000000738 0.000000273 30 6 0.000000388 0.000000381 0.000000121 31 6 0.000000222 0.000000183 -0.000000030 32 1 -0.000000993 0.000000773 0.000001210 33 1 -0.000000626 0.000000473 0.000000614 34 1 0.000000183 0.000000153 0.000000066 35 1 0.000000181 -0.000000424 -0.000000471 36 1 -0.000000388 -0.000001222 -0.000000866 37 1 -0.000000608 -0.000001078 -0.000000540 38 1 -0.000000696 -0.000000859 -0.000000334 39 1 0.000000245 0.000000263 0.000000077 40 1 0.000000297 0.000000074 -0.000000134 41 1 0.000000604 0.000000815 0.000000366 42 1 0.000000795 0.000000933 0.000000333 43 1 0.000000357 0.000000245 0.000000014 44 1 -0.000000534 -0.000000213 0.000000083 45 1 -0.000000552 -0.000000276 0.000000080 46 1 0.000000907 0.000000053 -0.000000439 47 1 0.000000893 -0.000000358 -0.000000821 48 1 0.000000912 0.000000021 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000053 Search for a local minimum. Step number 121 out of a maximum of 270 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 121 DE= 1.96D-11 DEPred=-2.34D-11 R=-8.37D-01 Trust test=-8.37D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.23151747D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004631 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.593453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975954 6.687830 2 9 0 -2.023072 10.801317 2.789516 3 9 0 2.366671 9.389044 -0.064361 4 8 0 1.086724 8.436988 4.451641 5 7 0 1.114478 11.198070 5.101790 6 7 0 2.091499 10.926223 5.993002 7 7 0 2.730222 12.591026 4.598077 8 7 0 -0.482874 7.381295 6.490173 9 7 0 3.758087 4.204138 11.986497 10 6 0 3.034049 11.786215 5.648971 11 6 0 1.514412 12.187871 4.279504 12 6 0 -0.113711 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168440 14 6 0 -1.347737 8.334941 4.370522 15 6 0 -1.352047 7.106945 3.450612 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180352 7.281621 8.048476 18 6 0 -0.859632 7.036326 7.770412 19 6 0 2.978137 4.688878 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105093 6.381579 10.065752 22 6 0 0.823493 5.805731 10.917167 23 6 0 2.016634 5.283173 10.397749 24 6 0 2.264246 5.348913 9.020071 25 6 0 1.326480 5.924132 8.176603 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174308 9.306641 1.956442 28 6 0 1.280401 9.737403 0.642397 29 6 0 0.304991 10.513589 0.034950 30 6 0 -0.814916 10.866137 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973750 11.838068 6.182011 33 1 0 0.894741 12.578355 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961764 4.133343 36 1 0 -2.730405 7.073612 8.954849 37 1 0 -1.012250 6.804117 10.485756 38 1 0 0.637286 5.764819 11.985025 39 1 0 3.188336 4.946653 8.618768 40 1 0 1.513952 5.969558 7.109694 41 1 0 1.956500 8.704822 2.401812 42 1 0 0.423439 10.832039 -0.994595 43 1 0 -1.610088 11.470841 0.359342 44 1 0 -0.937203 11.094423 4.812065 45 1 0 -0.271816 10.114798 6.132280 46 1 0 -0.462545 6.499244 3.630761 47 1 0 -2.238545 6.494192 3.634459 48 1 0 -1.357625 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647766 4.245414 4.789462 0.000000 5 N 5.432464 3.917684 5.615129 2.836730 0.000000 6 N 5.892394 5.216092 6.255420 3.095425 1.350085 7 N 7.619867 5.391452 5.667732 4.469738 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364277 9 N 9.351799 12.709406 13.192515 9.045842 10.163805 10 C 7.179462 5.892451 6.231692 4.054996 2.080883 11 C 6.601108 4.081224 5.237265 3.779109 1.347518 12 C 4.085592 3.020716 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718239 3.812572 5.602845 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535973 4.994585 5.905713 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590940 12.288603 8.010110 9.161403 20 C 3.984201 7.639253 9.498605 4.775618 6.034148 21 C 4.702319 8.726759 10.852357 6.096177 7.023309 22 C 6.076496 9.955778 11.653990 6.985401 7.936032 23 C 6.767349 10.230071 11.244396 6.794666 7.990437 24 C 6.296806 9.323606 9.942840 5.638557 7.133550 25 C 4.981338 8.001696 9.000061 4.499697 6.108506 26 C 5.261464 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592379 4.081050 1.341955 4.029756 4.695451 29 C 7.833951 3.618052 2.350530 4.942726 5.176548 30 C 6.917098 2.344368 3.608288 4.794486 4.743188 31 C 5.596701 1.356071 4.067210 3.683607 3.709831 32 H 7.954266 6.967478 6.899100 4.785022 3.122805 33 H 6.805601 3.486278 4.993076 4.257188 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188605 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829374 37 H 4.426879 8.731064 11.375585 6.594127 7.267523 38 H 6.775036 10.816709 12.700925 8.005895 8.782190 39 H 7.122250 9.768114 9.788090 5.827878 7.466608 40 H 4.922787 7.383791 7.992939 3.651846 5.615033 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867644 4.506202 2.593014 5.986460 6.146334 43 H 7.354623 2.554323 4.508660 5.764024 5.476174 44 H 4.164298 2.314244 6.132164 3.359784 2.074628 45 H 3.481096 3.835658 6.773971 2.735914 2.038921 46 H 4.215618 4.653038 5.478078 2.613222 5.170096 47 H 3.470079 4.394505 6.577952 3.936961 5.960058 48 H 4.611222 3.475400 4.884447 3.350822 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406661 0.000000 9 N 9.158925 11.224310 7.634765 0.000000 10 C 1.321493 1.358091 5.699095 9.908398 0.000000 11 C 2.204736 1.319930 5.655031 11.321298 2.084722 12 C 2.427756 3.601762 3.378369 10.062860 3.467303 13 C 3.305711 4.411514 2.978560 10.030034 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173273 10.363449 6.779837 16 C 4.681173 6.415652 1.303872 8.895480 5.954640 17 C 5.979700 8.013038 2.306442 7.761698 7.296504 18 C 5.196119 7.335220 1.378391 6.864400 6.497900 19 C 8.220277 10.347224 6.488971 1.162684 9.055897 20 C 5.585037 7.826858 2.462587 5.394848 6.797288 21 C 6.485838 8.745954 3.731878 4.832666 7.653251 22 C 7.216278 9.466083 4.877219 3.510044 8.270830 23 C 7.159009 9.356822 5.091052 2.592507 8.116377 24 C 6.348179 8.498198 4.251779 3.513082 7.307241 25 C 5.511286 7.695701 2.870737 4.835947 6.608232 26 C 4.061643 4.396078 4.436532 11.371204 4.692276 27 C 4.445009 4.492916 5.196915 11.546144 4.820964 28 C 5.540771 5.088472 6.546516 12.862525 5.686712 29 C 6.233800 5.569526 7.218165 13.948925 6.370602 30 C 5.967482 5.487228 6.696534 13.814739 6.273242 31 C 4.950143 4.922777 5.370145 12.591619 5.485175 32 H 2.100013 2.149920 6.310252 9.592468 1.081600 33 H 3.233525 2.147043 6.159783 12.272519 3.144870 34 H 3.195935 4.960893 1.948205 8.181632 4.320566 35 H 5.083249 6.149410 3.323126 10.952241 6.148007 36 H 6.845867 8.901784 3.349730 7.715263 8.146557 37 H 6.841773 9.064170 4.071616 5.636331 8.036686 38 H 8.041092 10.273484 5.836193 3.489287 9.063512 39 H 6.622156 8.649408 4.892462 3.495360 7.458090 40 H 5.113618 7.185497 2.522721 5.651199 6.186914 41 H 4.224866 4.530431 4.941352 10.740952 4.604360 42 H 7.184553 6.300259 8.291609 14.951845 7.201577 43 H 6.762875 6.169277 7.455339 14.724571 7.046109 44 H 3.255140 3.966814 4.099973 10.999738 4.117017 45 H 2.502611 4.183026 2.764901 9.243802 3.735768 46 H 5.630405 6.945449 2.992434 9.638441 6.652172 47 H 6.629849 7.923925 3.467627 10.533778 7.737184 48 H 6.094501 6.953719 4.181372 11.328570 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523794 1.504031 2.481515 17 C 7.206089 4.787703 4.820756 3.915364 4.675142 18 C 6.660400 4.388101 4.276860 3.672043 4.348348 19 C 10.358168 8.983865 8.944989 8.925042 9.262461 20 C 7.370165 5.371394 5.292236 4.935460 5.478755 21 C 8.355626 6.411073 6.535336 6.147799 6.770607 22 C 9.234048 7.494131 7.604143 7.346407 7.885148 23 C 9.239048 7.691968 7.643398 7.547168 7.933276 24 C 8.355033 6.849496 6.613079 6.601598 6.869288 25 C 7.379507 5.649070 5.356428 5.239245 5.559545 26 C 3.316252 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667925 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720398 5.084928 4.352898 5.125935 5.100760 30 C 4.405557 4.397896 3.851229 4.424035 4.641585 31 C 3.710747 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623565 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332832 2.645472 1.924004 2.496191 3.096279 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126067 5.746097 5.880047 4.951643 5.674293 37 H 8.595719 6.557798 6.822912 6.312849 7.049852 38 H 10.069756 8.353932 8.565228 8.278073 8.865379 39 H 8.606188 7.310119 6.956989 7.078422 7.210532 40 H 6.832085 5.163021 4.640580 4.613823 4.785026 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553794 6.132875 5.436723 6.177139 6.065356 43 H 5.064021 5.079076 4.700319 5.098261 5.354075 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725672 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232172 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543671 4.943057 3.763991 2.454114 2.424421 25 C 4.159895 3.762588 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732514 7.881489 6.995807 8.833129 7.081973 33 H 5.738244 7.638318 7.222412 11.280742 8.078413 34 H 2.456342 4.208236 3.193653 7.119450 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729525 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516695 8.774824 8.669029 13.644156 9.878809 44 H 3.395148 5.153371 5.022547 9.905021 6.144475 45 H 2.546481 3.916786 3.536382 8.150687 4.488624 46 H 2.767613 4.804079 4.193190 8.574689 5.087845 47 H 2.691683 4.484080 4.393338 9.424755 5.576533 48 H 3.436137 5.708148 5.405112 10.243410 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045133 9.089737 9.051075 7.944758 6.731761 27 C 8.715146 9.626735 9.389008 8.169850 7.082014 28 C 10.098553 11.010799 10.749377 9.508535 8.444372 29 C 10.856273 11.868252 11.733481 10.547273 9.401759 30 C 10.335030 11.446583 11.474312 10.382457 9.148599 31 C 8.979830 10.114781 10.203105 9.163139 7.898179 32 H 7.841790 8.290651 8.035508 7.286022 6.779459 33 H 9.094838 10.055943 10.113111 9.207925 8.153736 34 H 5.126632 6.019102 5.867294 4.751560 3.563624 35 H 6.803735 8.074426 8.405833 7.547950 6.172322 36 H 2.933475 4.253046 5.274658 5.284447 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269437 9.066405 8.697489 7.426856 6.440293 42 H 11.933868 12.934986 12.771597 11.564894 10.440972 43 H 11.062549 12.226342 12.337340 11.291444 10.024918 44 H 7.106654 8.266957 8.584617 7.808167 6.570866 45 H 5.425581 6.531685 6.839286 6.122468 4.929046 46 H 6.445984 7.431457 7.308712 6.148440 4.918947 47 H 6.776860 7.930189 8.081783 7.112778 5.802194 48 H 7.834091 8.936224 8.936442 7.821894 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665724 6.508014 7.280137 7.282975 33 H 3.139219 3.621660 4.036803 4.063081 3.627604 34 H 3.197135 3.610217 4.995925 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342895 9.153844 10.523884 11.167572 10.521975 38 H 10.066872 10.649196 12.035375 12.863341 12.395636 39 H 8.171898 8.212941 9.498105 10.629506 10.606103 40 H 5.914405 6.148780 7.488467 8.494811 8.333452 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323266 3.655695 4.738550 5.443706 5.226120 47 H 4.009956 4.730029 5.643920 5.965031 5.411110 48 H 2.667389 3.193272 3.931821 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528039 0.000000 33 H 3.133156 4.160087 0.000000 34 H 4.437306 4.951173 4.913301 0.000000 35 H 2.828817 7.122948 4.811890 3.496325 0.000000 36 H 7.851833 8.679537 8.565717 5.249572 5.203898 37 H 9.143916 8.289939 9.273605 5.652641 6.815315 38 H 11.048055 9.038325 10.897431 7.041303 8.943660 39 H 9.463314 7.351616 9.479815 5.038511 8.087407 40 H 7.142077 6.430444 7.563305 2.781865 5.629948 41 H 3.369128 5.308147 4.159714 3.167094 4.521332 42 H 3.390762 8.069726 4.830285 6.932729 6.061383 43 H 2.135737 8.075740 4.155203 6.558952 4.571773 44 H 2.797203 5.152399 2.705774 3.635794 2.575765 45 H 4.102271 4.582244 3.800278 2.549820 3.015030 46 H 4.249162 7.395446 6.230512 2.672561 3.062344 47 H 4.431902 8.581354 6.845224 3.908537 2.517635 48 H 3.069273 7.893230 5.738731 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298286 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819088 10.110486 7.368297 5.462753 42 H 11.093418 12.250870 13.935314 11.605997 9.513802 43 H 9.719746 11.166019 13.144044 11.567542 9.251540 44 H 6.045258 7.113587 9.073866 8.325031 6.127928 45 H 4.822901 5.519204 7.348702 6.698134 4.618152 46 H 5.815410 6.883754 8.458294 6.373357 4.036097 47 H 5.374403 6.967074 8.861961 7.529227 5.141375 48 H 6.704208 8.114516 9.926688 8.087066 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518983 0.000000 45 H 4.568349 7.196537 6.079197 1.773519 0.000000 46 H 3.496665 6.399374 6.061007 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818290 48 H 3.557227 5.138036 4.550288 4.421017 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823101621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000015 -0.000017 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3538 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2253 201. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 -0.000000950 -0.000000846 2 9 -0.000000020 -0.000000189 -0.000000209 3 9 0.000000931 0.000001287 0.000000548 4 8 0.000000163 0.000000369 0.000000070 5 7 -0.000000382 0.000000423 0.000000313 6 7 -0.000000591 0.000000248 0.000000973 7 7 -0.000001123 0.000000721 0.000000853 8 7 0.000000062 -0.000000375 -0.000000143 9 7 -0.000000273 -0.000000129 0.000000150 10 6 -0.000000959 0.000000441 0.000001106 11 6 -0.000000565 0.000000649 0.000000713 12 6 -0.000000527 -0.000000186 0.000000228 13 6 0.000000256 0.000000204 0.000000008 14 6 0.000000255 -0.000000375 -0.000000289 15 6 0.000000825 -0.000000141 -0.000000547 16 6 -0.000000082 -0.000000434 -0.000000566 17 6 -0.000000099 -0.000000965 -0.000000706 18 6 -0.000000119 -0.000000683 -0.000000445 19 6 -0.000000328 -0.000000135 -0.000000020 20 6 -0.000000119 -0.000000498 -0.000000412 21 6 -0.000000430 -0.000000726 -0.000000471 22 6 -0.000000386 -0.000000662 -0.000000273 23 6 -0.000000305 -0.000000245 -0.000000188 24 6 -0.000000076 -0.000000005 -0.000000100 25 6 0.000000078 -0.000000200 -0.000000035 26 6 0.000000358 0.000000300 0.000000127 27 6 0.000000540 0.000000711 0.000000268 28 6 0.000000705 0.000000880 0.000000417 29 6 0.000000644 0.000000772 0.000000277 30 6 0.000000434 0.000000374 0.000000054 31 6 0.000000265 0.000000154 0.000000039 32 1 -0.000000920 0.000000795 0.000001247 33 1 -0.000000514 0.000000351 0.000000766 34 1 0.000000114 0.000000182 0.000000043 35 1 0.000000161 -0.000000443 -0.000000473 36 1 -0.000000370 -0.000001252 -0.000000825 37 1 -0.000000661 -0.000000988 -0.000000506 38 1 -0.000000693 -0.000000827 -0.000000313 39 1 0.000000173 0.000000236 0.000000114 40 1 0.000000254 0.000000035 -0.000000089 41 1 0.000000590 0.000000832 0.000000365 42 1 0.000000785 0.000000923 0.000000355 43 1 0.000000346 0.000000242 -0.000000000 44 1 -0.000000439 -0.000000224 0.000000110 45 1 -0.000000501 -0.000000205 0.000000116 46 1 0.000000842 0.000000074 -0.000000464 47 1 0.000000858 -0.000000382 -0.000000827 48 1 0.000000910 0.000000015 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000057 Search for a local minimum. Step number 122 out of a maximum of 270 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 122 DE= 4.14D-11 DEPred=-2.59D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.96067003D-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= 2.47670429D-03 Quartic linear search produced a step of -0.83001. Iteration 1 RMS(Cart)= 0.00003891 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 0.00000 -0.00000 2.64997 R38 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 0.00000 1.91340 A4 2.10557 -0.00000 -0.00000 0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 -0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A13 2.14605 0.00000 -0.00000 0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 -0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 0.00000 1.89633 A21 1.92040 0.00000 -0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 0.00000 -0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 -0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 -0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 -0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 -0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 -0.00000 0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 0.00000 -0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 -0.00000 0.00000 2.08831 A47 2.20515 -0.00000 -0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 -0.00000 0.00000 -0.00000 2.11643 A49 2.09312 0.00000 -0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 -0.00000 0.00000 -0.00000 2.10930 A52 2.09733 0.00000 -0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 0.00000 2.09052 A57 2.09464 -0.00000 -0.00000 0.00000 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2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 -0.00000 0.00000 2.08220 A79 2.12070 -0.00000 -0.00000 0.00000 -0.00000 2.12070 A80 2.08028 0.00000 -0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 -0.00000 0.00000 2.08423 A82 2.05153 -0.00000 -0.00000 0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 -0.00000 0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 -0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 0.00000 0.00001 -0.00000 0.00000 3.11733 D3 0.00707 -0.00000 -0.00000 0.00000 0.00000 0.00707 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00001 0.00000 0.00001 1.23066 D6 -0.87695 0.00000 0.00001 0.00000 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00001 0.00000 0.00001 -2.97332 D8 0.00297 -0.00000 -0.00000 0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 -0.00000 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0.00000 -3.14087 D119 -3.14085 0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 -0.00000 0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.684352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975975 6.687836 2 9 0 -2.023077 10.801304 2.789510 3 9 0 2.366686 9.389061 -0.064352 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114461 11.198086 5.101789 6 7 0 2.091484 10.926251 5.993002 7 7 0 2.730188 12.591061 4.598074 8 7 0 -0.482869 7.381285 6.490170 9 7 0 3.758069 4.204095 11.986491 10 6 0 3.034024 11.786254 5.648969 11 6 0 1.514383 12.187891 4.279502 12 6 0 -0.113721 10.439114 5.102064 13 6 0 -0.055710 9.197589 4.168442 14 6 0 -1.347728 8.334933 4.370520 15 6 0 -1.352021 7.106933 3.450615 16 6 0 -1.466688 7.890382 5.802418 17 6 0 -2.180341 7.281641 8.048482 18 6 0 -0.859625 7.036329 7.770413 19 6 0 2.978124 4.688843 11.273372 20 6 0 0.127340 6.443663 8.683989 21 6 0 -0.105062 6.381632 10.065758 22 6 0 0.823519 5.805774 10.917172 23 6 0 2.016626 5.283148 10.397745 24 6 0 2.264211 5.348831 9.020060 25 6 0 1.326451 5.924061 8.176593 26 6 0 0.056271 9.652059 2.717141 27 6 0 1.174317 9.306651 1.956447 28 6 0 1.280411 9.737413 0.642402 29 6 0 0.304997 10.513591 0.034951 30 6 0 -0.814915 10.866131 0.781476 31 6 0 -0.918333 10.434427 2.093902 32 1 0 3.973725 11.838119 6.182009 33 1 0 0.894708 12.578366 3.484231 34 1 0 0.938640 8.021954 5.322108 35 1 0 -2.212215 8.961747 4.133333 36 1 0 -2.730391 7.073640 8.954859 37 1 0 -1.012192 6.804225 10.485767 38 1 0 0.637334 5.764907 11.985036 39 1 0 3.188276 4.946519 8.618750 40 1 0 1.513900 5.969443 7.109678 41 1 0 1.956512 8.704838 2.401820 42 1 0 0.423446 10.832040 -0.994593 43 1 0 -1.610090 11.470828 0.359337 44 1 0 -0.937220 11.094416 4.812068 45 1 0 -0.271819 10.114799 6.132281 46 1 0 -0.462517 6.499239 3.630774 47 1 0 -2.238517 6.494176 3.634456 48 1 0 -1.357591 7.412351 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432441 3.917679 5.615127 2.836732 0.000000 6 N 5.892375 5.216089 6.255415 3.095428 1.350085 7 N 7.619842 5.391443 5.667729 4.469743 2.191958 8 N 2.556676 5.269123 7.423805 2.780964 4.364291 9 N 9.351797 12.709417 13.192522 9.045850 10.163843 10 C 7.179442 5.892445 6.231687 4.055001 2.080883 11 C 6.601082 4.081215 5.237264 3.779114 1.347518 12 C 4.085567 3.020716 5.826395 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006439 5.880149 2.437950 3.846398 15 C 3.718255 3.812578 5.602845 2.952738 5.054447 16 C 1.739513 4.226186 7.166574 2.939954 4.253719 17 C 1.715735 6.330051 9.535971 4.994582 5.905698 18 C 2.544208 6.351224 8.793633 4.094435 5.323419 19 C 8.192198 11.590949 12.288609 8.010118 9.161437 20 C 3.984200 7.639254 9.498606 4.775620 6.034162 21 C 4.702320 8.726744 10.852341 6.096159 7.023280 22 C 6.076496 9.955768 11.653977 6.985388 7.936017 23 C 6.767347 10.230077 11.244401 6.794672 7.990466 24 C 6.296803 9.323628 9.942862 5.638585 7.133622 25 C 4.981335 8.001718 9.000083 4.499728 6.108576 26 C 5.261456 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029756 4.695448 29 C 7.833945 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794486 4.743183 31 C 5.596691 1.356071 4.067210 3.683607 3.709826 32 H 7.954247 6.967472 6.899093 4.785027 3.122805 33 H 6.805572 3.486267 4.993078 4.257192 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188615 35 H 2.838791 2.285958 6.226515 3.355553 4.123820 36 H 2.450925 7.239288 10.615438 6.058721 6.829355 37 H 4.426881 8.731031 11.375553 6.594092 7.267455 38 H 6.775037 10.816690 12.700902 8.005873 8.782151 39 H 7.122246 9.768149 9.788128 5.827924 7.466714 40 H 4.922781 7.383829 7.992980 3.651909 5.615147 41 H 6.564184 4.514709 2.591989 2.242776 3.770300 42 H 8.867639 4.506202 2.593014 5.986459 6.146329 43 H 7.354614 2.554323 4.508660 5.764024 5.476168 44 H 4.164264 2.314247 6.132169 3.359784 2.074628 45 H 3.481072 3.835663 6.773970 2.735910 2.038921 46 H 4.215631 4.653046 5.478085 2.613220 5.170097 47 H 3.470107 4.394508 6.577950 3.936959 5.960059 48 H 4.611238 3.475409 4.884442 3.350814 5.266374 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409225 6.406678 0.000000 9 N 9.158974 11.224368 7.634765 0.000000 10 C 1.321493 1.358091 5.699115 9.908459 0.000000 11 C 2.204736 1.319930 5.655044 11.321343 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305712 4.411514 2.978564 10.030044 4.294136 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736606 6.932297 3.173261 10.363429 6.779838 16 C 4.681177 6.415652 1.303872 8.895480 5.954644 17 C 5.979689 8.013023 2.306443 7.761696 7.296493 18 C 5.196127 7.335225 1.378391 6.864399 6.497909 19 C 8.220323 10.347276 6.488971 1.162684 9.055953 20 C 5.585058 7.826878 2.462587 5.394847 6.797311 21 C 6.485810 8.745926 3.731873 4.832666 7.653223 22 C 7.216265 9.466071 4.877216 3.510044 8.270818 23 C 7.159049 9.356866 5.091051 2.592507 8.116425 24 C 6.348270 8.498293 4.251783 3.513082 7.307344 25 C 5.511375 7.695788 2.870742 4.835946 6.608328 26 C 4.061641 4.396075 4.436534 11.371213 4.692273 27 C 4.445005 4.492914 5.196917 11.546152 4.820961 28 C 5.540766 5.088468 6.546517 12.862533 5.686706 29 C 6.233794 5.569517 7.218166 13.948934 6.370594 30 C 5.967476 5.487218 6.696536 13.814748 6.273233 31 C 4.950139 4.922769 5.370147 12.591628 5.485169 32 H 2.100013 2.149920 6.310274 9.592541 1.081600 33 H 3.233525 2.147043 6.159792 12.272558 3.144870 34 H 3.195949 4.960907 1.948208 8.181640 4.320582 35 H 5.083254 6.149410 3.323128 10.952243 6.148010 36 H 6.845852 8.901765 3.349730 7.715258 8.146541 37 H 6.841700 9.064094 4.071606 5.636332 8.036610 38 H 8.041051 10.273442 5.836188 3.489287 9.063470 39 H 6.622289 8.649549 4.892468 3.495359 7.458242 40 H 5.113757 7.185633 2.522731 5.651200 6.187062 41 H 4.224864 4.530433 4.941354 10.740960 4.604360 42 H 7.184547 6.300250 8.291610 14.951853 7.201567 43 H 6.762869 6.169265 7.455341 14.724580 7.046099 44 H 3.255140 3.966814 4.099976 10.999755 4.117017 45 H 2.502610 4.183026 2.764910 9.243820 3.735767 46 H 5.630406 6.945453 2.992417 9.638414 6.652175 47 H 6.629852 7.923925 3.467617 10.533756 7.737186 48 H 6.094498 6.953715 4.181361 11.328548 6.997409 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969353 2.523792 1.504031 2.481515 17 C 7.206073 4.787686 4.820749 3.915364 4.675149 18 C 6.660402 4.388098 4.276858 3.672041 4.348344 19 C 10.358208 8.983884 8.944997 8.925040 9.262443 20 C 7.370179 5.371399 5.292238 4.935458 5.478745 21 C 8.355597 6.411045 6.535318 6.147792 6.770605 22 C 9.234033 7.494114 7.604131 7.346401 7.885142 23 C 9.239081 7.691983 7.643405 7.547166 7.933259 24 C 8.355110 6.849543 6.613105 6.601601 6.869263 25 C 7.379580 5.649117 5.356456 5.239249 5.559520 26 C 3.316249 2.517184 1.524913 2.537656 2.999823 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391820 4.724889 3.809145 4.772099 4.662100 29 C 4.720393 5.084929 4.352898 5.125935 5.100763 30 C 4.405549 4.397897 3.851229 4.424036 4.641589 31 C 3.710740 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221417 6.623569 7.629430 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332844 2.645476 1.924004 2.496188 3.096268 35 H 4.931217 2.743125 2.169647 1.093842 2.155545 36 H 8.126046 5.746078 5.880039 4.951644 5.674303 37 H 8.595648 6.557738 6.822876 6.312836 7.049857 38 H 10.069716 8.353897 8.565206 8.278065 8.865378 39 H 8.606303 7.310189 6.957031 7.078428 7.210499 40 H 6.832202 5.163102 4.640632 4.613832 4.784990 41 H 3.981560 3.819017 2.722644 3.864015 3.820950 42 H 5.553788 6.132876 5.436723 6.177139 6.065359 43 H 5.064011 5.079077 4.700319 5.098261 5.354081 44 H 2.736726 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725676 4.171982 46 H 6.057205 4.220067 2.781307 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829178 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741935 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722967 3.030875 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543673 4.943051 3.763990 2.454114 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314061 6.775112 27 C 4.875676 7.243431 6.564562 10.553813 7.385979 28 C 6.130566 8.535669 7.917332 11.890661 8.766156 29 C 6.579040 8.991056 8.560669 12.937365 9.560425 30 C 5.872798 8.217198 7.969606 12.752487 9.104712 31 C 4.530558 6.854907 6.616139 11.508988 7.774888 32 H 6.732519 7.881481 6.995819 8.833196 7.082001 33 H 5.738239 7.638299 7.222411 11.280777 8.078423 34 H 2.456341 4.208233 3.193652 7.119458 3.801507 35 H 2.118839 4.260536 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829085 2.744605 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633842 2.675365 3.408082 40 H 3.779264 4.031207 2.684854 4.595677 2.150788 41 H 4.893435 7.143097 6.287793 9.791647 6.922747 42 H 7.643646 10.057945 9.637376 13.955939 10.631110 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395139 5.153347 5.022539 9.905036 6.144475 45 H 2.546479 3.916768 3.536378 8.150703 4.488628 46 H 2.767611 4.804083 4.193181 8.574663 5.087829 47 H 2.691685 4.484096 4.393338 9.424734 5.576524 48 H 3.436137 5.708155 5.405107 10.243390 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089725 9.051081 7.944782 6.731786 27 C 8.715129 9.626723 9.389014 8.169874 7.082039 28 C 10.098536 11.010787 10.749382 9.508557 8.444395 29 C 10.856257 11.868241 11.733487 10.547296 9.401781 30 C 10.335014 11.446572 11.474317 10.382479 9.148620 31 C 8.979814 10.114770 10.203111 9.163162 7.898201 32 H 7.841764 8.290642 8.035565 7.286139 6.779565 33 H 9.094809 10.055928 10.113139 9.207992 8.153799 34 H 5.126616 6.019090 5.867300 4.751587 3.563655 35 H 6.803731 8.074423 8.405834 7.547957 6.172329 36 H 2.933483 4.253050 5.274653 5.284436 4.287796 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269421 9.066392 8.697494 7.426881 6.440318 42 H 11.933852 12.934974 12.771602 11.564916 10.440993 43 H 11.062533 12.226331 12.337346 11.291465 10.024939 44 H 7.106623 8.266936 8.584628 7.808208 6.570906 45 H 5.425550 6.531665 6.839300 6.122513 4.929094 46 H 6.445977 7.431445 7.308688 6.148405 4.918912 47 H 6.776868 7.930190 8.081765 7.112742 5.802158 48 H 7.834087 8.936216 8.936424 7.821869 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665720 6.508007 7.280128 7.282966 33 H 3.139216 3.621660 4.036803 4.063076 3.627595 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761912 4.040593 4.998669 5.053841 4.100497 36 H 7.302250 8.319306 9.606204 10.030533 9.211744 37 H 8.342861 9.153811 10.523852 11.167539 10.521942 38 H 10.066850 10.649174 12.035352 12.863319 12.395615 39 H 8.171937 8.212981 9.498144 10.629543 10.606140 40 H 5.914450 6.148826 7.488509 8.494850 8.333490 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976086 4.913803 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137523 5.430522 46 H 3.323273 3.655702 4.738558 5.443716 5.226129 47 H 4.009956 4.730028 5.643919 5.965031 5.411111 48 H 2.667389 3.193267 3.931819 4.240540 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528032 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437306 4.951190 4.913310 0.000000 35 H 2.828815 7.122952 4.811885 3.496324 0.000000 36 H 7.851826 8.679523 8.565694 5.249568 5.203899 37 H 9.143882 8.289861 9.273537 5.652609 6.815304 38 H 11.048034 9.038281 10.897392 7.041283 8.943655 39 H 9.463351 7.351788 9.479917 5.038553 8.087417 40 H 7.142118 6.430603 7.563407 2.781929 5.629959 41 H 3.369128 5.308146 4.159718 3.167092 4.521330 42 H 3.390762 8.069715 4.830280 6.932728 6.061380 43 H 2.135737 8.075730 4.155192 6.558952 4.571771 44 H 2.797207 5.152399 2.705775 3.635796 2.575766 45 H 4.102274 4.582242 3.800278 2.549822 3.015039 46 H 4.249170 7.395449 6.230515 2.672547 3.062344 47 H 4.431904 8.581358 6.845220 3.908529 2.517633 48 H 3.069279 7.893226 5.738727 3.764913 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819055 10.110463 7.368339 5.462803 42 H 11.093415 12.250838 13.935292 11.606034 9.513840 43 H 9.719739 11.165987 13.144023 11.567577 9.251576 44 H 6.045231 7.113524 9.073829 8.325094 6.127997 45 H 4.822880 5.519139 7.348664 6.698202 4.618233 46 H 5.815416 6.883755 8.458286 6.373314 4.036047 47 H 5.374422 6.967099 8.861972 7.529177 5.141317 48 H 6.704218 8.114517 9.926683 8.087034 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460164 5.969720 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496669 6.399384 6.061017 4.768275 4.400702 47 H 4.899458 6.879768 5.990692 4.923653 4.818293 48 H 3.557219 5.138038 4.550296 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819270639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000002 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000012 0.000014 -0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3147 1506. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000266 -0.000001000 -0.000000824 2 9 -0.000000012 -0.000000190 -0.000000166 3 9 0.000000943 0.000001273 0.000000549 4 8 0.000000217 0.000000294 0.000000148 5 7 -0.000000502 0.000000398 0.000000457 6 7 -0.000000597 0.000000302 0.000000852 7 7 -0.000001008 0.000000706 0.000000945 8 7 -0.000000016 -0.000000382 -0.000000092 9 7 -0.000000204 -0.000000162 0.000000213 10 6 -0.000000866 0.000000498 0.000001112 11 6 -0.000000654 0.000000537 0.000000656 12 6 -0.000000447 -0.000000142 0.000000177 13 6 0.000000145 0.000000124 0.000000008 14 6 0.000000323 -0.000000249 -0.000000416 15 6 0.000000760 -0.000000181 -0.000000580 16 6 0.000000127 -0.000000514 -0.000000482 17 6 0.000000054 -0.000000968 -0.000000678 18 6 -0.000000076 -0.000000676 -0.000000490 19 6 -0.000000496 -0.000000034 -0.000000172 20 6 -0.000000174 -0.000000465 -0.000000454 21 6 -0.000000439 -0.000000828 -0.000000522 22 6 -0.000000442 -0.000000652 -0.000000265 23 6 -0.000000183 -0.000000316 -0.000000101 24 6 -0.000000041 -0.000000003 -0.000000067 25 6 0.000000028 -0.000000048 -0.000000032 26 6 0.000000330 0.000000294 0.000000087 27 6 0.000000508 0.000000703 0.000000312 28 6 0.000000708 0.000000905 0.000000375 29 6 0.000000657 0.000000747 0.000000275 30 6 0.000000405 0.000000378 0.000000089 31 6 0.000000283 0.000000151 0.000000012 32 1 -0.000000934 0.000000786 0.000001245 33 1 -0.000000523 0.000000388 0.000000762 34 1 0.000000157 0.000000217 0.000000033 35 1 0.000000180 -0.000000381 -0.000000445 36 1 -0.000000396 -0.000001219 -0.000000842 37 1 -0.000000658 -0.000001053 -0.000000510 38 1 -0.000000703 -0.000000857 -0.000000342 39 1 0.000000178 0.000000279 0.000000117 40 1 0.000000278 0.000000045 -0.000000051 41 1 0.000000591 0.000000833 0.000000360 42 1 0.000000791 0.000000930 0.000000345 43 1 0.000000351 0.000000248 0.000000005 44 1 -0.000000448 -0.000000205 0.000000088 45 1 -0.000000542 -0.000000238 0.000000086 46 1 0.000000852 0.000000088 -0.000000464 47 1 0.000000857 -0.000000381 -0.000000810 48 1 0.000000901 0.000000020 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000047 Search for a local minimum. Step number 123 out of a maximum of 270 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 123 DE= -6.00D-11 DEPred=-2.68D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.21447175D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003713 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.802164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975956 6.687831 2 9 0 -2.023071 10.801317 2.789517 3 9 0 2.366672 9.389044 -0.064360 4 8 0 1.086726 8.436989 4.451642 5 7 0 1.114478 11.198074 5.101787 6 7 0 2.091502 10.926228 5.992996 7 7 0 2.730215 12.591034 4.598068 8 7 0 -0.482872 7.381295 6.490174 9 7 0 3.758081 4.204129 11.986498 10 6 0 3.034049 11.786223 5.648961 11 6 0 1.514405 12.187876 4.279500 12 6 0 -0.113710 10.439112 5.102064 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347735 8.334941 4.370523 15 6 0 -1.352044 7.106944 3.450614 16 6 0 -1.466693 7.890384 5.802420 17 6 0 -2.180351 7.281622 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978133 4.688871 11.273378 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105093 6.381578 10.065752 22 6 0 0.823491 5.805729 10.917168 23 6 0 2.016632 5.283168 10.397750 24 6 0 2.264243 5.348908 9.020073 25 6 0 1.326479 5.924129 8.176604 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280402 9.737403 0.642398 29 6 0 0.304991 10.513589 0.034950 30 6 0 -0.814915 10.866137 0.781479 31 6 0 -0.918332 10.434432 2.093905 32 1 0 3.973752 11.838078 6.181997 33 1 0 0.894731 12.578358 3.484232 34 1 0 0.938636 8.021950 5.322106 35 1 0 -2.212218 8.961763 4.133343 36 1 0 -2.730404 7.073613 8.954850 37 1 0 -1.012250 6.804118 10.485757 38 1 0 0.637284 5.764817 11.985026 39 1 0 3.188333 4.946646 8.618769 40 1 0 1.513951 5.969554 7.109695 41 1 0 1.956501 8.704823 2.401813 42 1 0 0.423439 10.832038 -0.994594 43 1 0 -1.610088 11.470840 0.359343 44 1 0 -0.937204 11.094421 4.812070 45 1 0 -0.271810 10.114798 6.132282 46 1 0 -0.462542 6.499244 3.630764 47 1 0 -2.238542 6.494192 3.634460 48 1 0 -1.357621 7.412365 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647766 4.245414 4.789462 0.000000 5 N 5.432465 3.917680 5.615127 2.836732 0.000000 6 N 5.892398 5.216090 6.255415 3.095426 1.350085 7 N 7.619867 5.391444 5.667728 4.469741 2.191957 8 N 2.556675 5.269120 7.423805 2.780961 4.364281 9 N 9.351798 12.709408 13.192519 9.045844 10.163815 10 C 7.179466 5.892446 6.231685 4.054998 2.080882 11 C 6.601106 4.081217 5.237264 3.779113 1.347518 12 C 4.085591 3.020716 5.826395 2.423343 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880148 2.437949 3.846397 15 C 3.718240 3.812574 5.602845 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253721 17 C 1.715735 6.330059 9.535972 4.994586 5.905715 18 C 2.544209 6.351226 8.793633 4.094436 5.323421 19 C 8.192199 11.590942 12.288606 8.010112 9.161412 20 C 3.984201 7.639253 9.498606 4.775620 6.034154 21 C 4.702319 8.726759 10.852357 6.096178 7.023314 22 C 6.076495 9.955778 11.653991 6.985403 7.936039 23 C 6.767348 10.230072 11.244399 6.794668 7.990445 24 C 6.296806 9.323607 9.942843 5.638560 7.133559 25 C 4.981338 8.001697 9.000063 4.499699 6.108513 26 C 5.261464 2.376907 3.625450 2.355150 3.032576 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176545 30 C 6.917097 2.344368 3.608288 4.794485 4.743185 31 C 5.596700 1.356071 4.067210 3.683607 3.709828 32 H 7.954271 6.967473 6.899091 4.785024 3.122804 33 H 6.805597 3.486269 4.993079 4.257192 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226517 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058726 6.829376 37 H 4.426878 8.731063 11.375585 6.594127 7.267527 38 H 6.775035 10.816709 12.700926 8.005897 8.782197 39 H 7.122250 9.768116 9.788093 5.827881 7.466618 40 H 4.922786 7.383793 7.992942 3.651850 5.615041 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867643 4.506202 2.593014 5.986459 6.146330 43 H 7.354622 2.554323 4.508660 5.764023 5.476170 44 H 4.164293 2.314246 6.132167 3.359784 2.074627 45 H 3.481098 3.835661 6.773970 2.735912 2.038921 46 H 4.215618 4.653040 5.478078 2.613222 5.170097 47 H 3.470080 4.394506 6.577951 3.936960 5.960059 48 H 4.611222 3.475402 4.884446 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406666 0.000000 9 N 9.158939 11.224329 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908417 0.000000 11 C 2.204736 1.319930 5.655035 11.321312 2.084722 12 C 2.427756 3.601762 3.378369 10.062862 3.467303 13 C 3.305711 4.411513 2.978561 10.030037 4.294135 14 C 4.601689 5.898795 2.479990 10.056641 5.722393 15 C 5.736606 6.932296 3.173272 10.363447 6.779837 16 C 4.681178 6.415654 1.303872 8.895480 5.954644 17 C 5.979706 8.013041 2.306442 7.761697 7.296511 18 C 5.196127 7.335226 1.378391 6.864399 6.497909 19 C 8.220291 10.347241 6.488971 1.162684 9.055915 20 C 5.585047 7.826867 2.462587 5.394848 6.797299 21 C 6.485848 8.745964 3.731877 4.832666 7.653264 22 C 7.216290 9.466096 4.877219 3.510043 8.270845 23 C 7.159022 9.356837 5.091051 2.592507 8.116394 24 C 6.348192 8.498214 4.251779 3.513082 7.307258 25 C 5.511298 7.695714 2.870737 4.835946 6.608246 26 C 4.061640 4.396074 4.436533 11.371206 4.692272 27 C 4.445005 4.492912 5.196916 11.546147 4.820959 28 C 5.540766 5.088467 6.546516 12.862528 5.686706 29 C 6.233795 5.569518 7.218166 13.948928 6.370594 30 C 5.967477 5.487219 6.696535 13.814741 6.273234 31 C 4.950139 4.922770 5.370145 12.591621 5.485169 32 H 2.100013 2.149920 6.310260 9.592492 1.081600 33 H 3.233526 2.147043 6.159785 12.272530 3.144870 34 H 3.195939 4.960898 1.948206 8.181635 4.320571 35 H 5.083251 6.149408 3.323126 10.952241 6.148007 36 H 6.845874 8.901788 3.349730 7.715261 8.146564 37 H 6.841782 9.064178 4.071615 5.636331 8.036697 38 H 8.041104 10.273497 5.836193 3.489287 9.063527 39 H 6.622169 8.649426 4.892461 3.495360 7.458108 40 H 5.113629 7.185510 2.522721 5.651199 6.186928 41 H 4.224862 4.530431 4.941353 10.740955 4.604357 42 H 7.184547 6.300250 8.291610 14.951848 7.201568 43 H 6.762870 6.169267 7.455340 14.724573 7.046101 44 H 3.255140 3.966813 4.099971 10.999738 4.117017 45 H 2.502611 4.183026 2.764901 9.243802 3.735768 46 H 5.630406 6.945450 2.992433 9.638439 6.652174 47 H 6.629851 7.923924 3.467627 10.533775 7.737185 48 H 6.094500 6.953716 4.181371 11.328567 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206090 4.787702 4.820756 3.915363 4.675142 18 C 6.660404 4.388101 4.276860 3.672043 4.348348 19 C 10.358180 8.983868 8.944990 8.925042 9.262459 20 C 7.370171 5.371395 5.292236 4.935459 5.478754 21 C 8.355632 6.411073 6.535336 6.147798 6.770606 22 C 9.234056 7.494132 7.604144 7.346407 7.885147 23 C 9.239058 7.691970 7.643400 7.547168 7.933274 24 C 8.355044 6.849499 6.613081 6.601598 6.869287 25 C 7.379516 5.649072 5.356430 5.239245 5.559544 26 C 3.316249 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391821 4.724889 3.809145 4.772099 4.662098 29 C 4.720394 5.084929 4.352897 5.125935 5.100760 30 C 4.405551 4.397897 3.851229 4.424035 4.641585 31 C 3.710742 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623567 7.629429 33 H 1.081168 2.865433 3.577863 4.880652 5.914854 34 H 4.332836 2.645472 1.924003 2.496190 3.096277 35 H 4.931215 2.743122 2.169646 1.093842 2.155545 36 H 8.126068 5.746096 5.880046 4.951643 5.674293 37 H 8.595723 6.557797 6.822912 6.312848 7.049851 38 H 10.069764 8.353933 8.565229 8.278073 8.865378 39 H 8.606201 7.310122 6.956992 7.078421 7.210530 40 H 6.832095 5.163023 4.640583 4.613823 4.785025 41 H 3.981559 3.819017 2.722644 3.864015 3.820951 42 H 5.553789 6.132876 5.436723 6.177138 6.065356 43 H 5.064013 5.079076 4.700319 5.098261 5.354076 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469685 4.232171 0.000000 21 C 4.722971 3.030870 2.503318 3.718857 1.402549 22 C 5.979245 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543670 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314055 6.775111 27 C 4.875676 7.243433 6.564564 10.553809 7.385979 28 C 6.130566 8.535671 7.917333 11.890657 8.766155 29 C 6.579041 8.991059 8.560671 12.937360 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732519 7.881498 6.995818 8.833152 7.081987 33 H 5.738242 7.638316 7.222413 11.280752 8.078417 34 H 2.456342 4.208237 3.193654 7.119453 3.801507 35 H 2.118838 4.260535 4.331867 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606811 2.938857 37 H 4.829092 2.744595 2.729524 4.584515 2.162162 38 H 6.867996 5.073084 4.649780 2.672765 3.408477 39 H 6.186007 5.882186 4.633841 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893434 7.143099 6.287794 9.791643 6.922747 42 H 7.643646 10.057947 9.637378 13.955935 10.631109 43 H 6.516695 8.774824 8.669029 13.644158 9.878810 44 H 3.395145 5.153366 5.022544 9.905021 6.144472 45 H 2.546482 3.916787 3.536382 8.150686 4.488623 46 H 2.767613 4.804078 4.193189 8.574687 5.087844 47 H 2.691683 4.484080 4.393338 9.424752 5.576531 48 H 3.436137 5.708148 5.405111 10.243408 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045134 9.089737 9.051077 7.944760 6.731763 27 C 8.715146 9.626736 9.389010 8.169852 7.082016 28 C 10.098553 11.010801 10.749379 9.508537 8.444374 29 C 10.856273 11.868254 11.733483 10.547276 9.401761 30 C 10.335030 11.446584 11.474313 10.382459 9.148600 31 C 8.979830 10.114782 10.203107 9.163141 7.898180 32 H 7.841806 8.290670 8.035529 7.286043 6.779476 33 H 9.094841 10.055949 10.113120 9.207934 8.153743 34 H 5.126633 6.019104 5.867296 4.751563 3.563627 35 H 6.803735 8.074426 8.405832 7.547950 6.172322 36 H 2.933474 4.253045 5.274656 5.284445 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402384 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269438 9.066406 8.697491 7.426859 6.440295 42 H 11.933868 12.934987 12.771598 11.564897 10.440974 43 H 11.062549 12.226343 12.337342 11.291445 10.024919 44 H 7.106651 8.266954 8.584616 7.808168 6.570866 45 H 5.425580 6.531684 6.839286 6.122468 4.929045 46 H 6.445983 7.431455 7.308710 6.148437 4.918945 47 H 6.776858 7.930187 8.081781 7.112776 5.802192 48 H 7.834090 8.936223 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665718 6.508006 7.280128 7.282967 33 H 3.139218 3.621662 4.036804 4.063079 3.627598 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302255 8.319309 9.606206 10.030536 9.211749 37 H 8.342895 9.153844 10.523884 11.167571 10.521974 38 H 10.066873 10.649197 12.035376 12.863342 12.395637 39 H 8.171900 8.212944 9.498108 10.629509 10.606106 40 H 5.914407 6.148782 7.488469 8.494813 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913801 4.970038 4.038902 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730028 5.643919 5.965030 5.411110 48 H 2.667390 3.193271 3.931820 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951179 4.913304 0.000000 35 H 2.828817 7.122948 4.811885 3.496324 0.000000 36 H 7.851832 8.679547 8.565715 5.249573 5.203898 37 H 9.143915 8.289953 9.273606 5.652642 6.815314 38 H 11.048056 9.038344 10.897436 7.041304 8.943660 39 H 9.463316 7.351637 9.479826 5.038514 8.087407 40 H 7.142079 6.430460 7.563313 2.781869 5.629948 41 H 3.369128 5.308143 4.159719 3.167093 4.521331 42 H 3.390762 8.069715 4.830283 6.932729 6.061383 43 H 2.135737 8.075731 4.155195 6.558952 4.571773 44 H 2.797206 5.152399 2.705773 3.635793 2.575764 45 H 4.102273 4.582244 3.800278 2.549818 3.015034 46 H 4.249163 7.395448 6.230513 2.672559 3.062344 47 H 4.431903 8.581356 6.845221 3.908536 2.517635 48 H 3.069274 7.893228 5.738728 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316971 0.000000 38 H 4.715531 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757950 4.298369 4.957753 2.475318 0.000000 41 H 8.220110 8.819088 10.110487 7.368300 5.462756 42 H 11.093418 12.250869 13.935315 11.606000 9.513804 43 H 9.719745 11.166018 13.144044 11.567544 9.251542 44 H 6.045253 7.113583 9.073864 8.325032 6.127928 45 H 4.822901 5.519203 7.348701 6.698134 4.618152 46 H 5.815410 6.883753 8.458292 6.373355 4.036095 47 H 5.374403 6.967073 8.861959 7.529224 5.141373 48 H 6.704208 8.114515 9.926687 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496666 6.399375 6.061009 4.768275 4.400705 47 H 4.899459 6.879767 5.990691 4.923653 4.818292 48 H 3.557226 5.138036 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822380818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000014 -0.000014 0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2525 515. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000000991 -0.000000768 2 9 0.000000014 -0.000000205 -0.000000189 3 9 0.000000930 0.000001281 0.000000552 4 8 0.000000225 0.000000335 0.000000130 5 7 -0.000000642 0.000000083 0.000000607 6 7 -0.000000772 0.000000432 0.000000555 7 7 -0.000000651 0.000000751 0.000001136 8 7 0.000000078 -0.000000328 -0.000000511 9 7 -0.000000438 -0.000000010 0.000000000 10 6 -0.000000849 0.000000672 0.000000990 11 6 -0.000000563 0.000000384 0.000000917 12 6 -0.000000385 -0.000000046 0.000000193 13 6 0.000000162 0.000000122 0.000000031 14 6 0.000000199 -0.000000363 -0.000000313 15 6 0.000000780 -0.000000087 -0.000000523 16 6 0.000000052 -0.000000443 -0.000000462 17 6 -0.000000517 -0.000000926 -0.000000645 18 6 -0.000000119 -0.000000551 -0.000000593 19 6 -0.000000177 -0.000000238 0.000000104 20 6 -0.000000147 -0.000000545 -0.000000180 21 6 -0.000000462 -0.000000747 -0.000000249 22 6 -0.000000384 -0.000000680 -0.000000331 23 6 -0.000000297 -0.000000267 -0.000000080 24 6 0.000000045 -0.000000069 0.000000060 25 6 0.000000187 -0.000000207 -0.000000240 26 6 0.000000271 0.000000321 0.000000132 27 6 0.000000596 0.000000691 0.000000229 28 6 0.000000734 0.000000890 0.000000385 29 6 0.000000639 0.000000772 0.000000272 30 6 0.000000433 0.000000375 0.000000055 31 6 0.000000190 0.000000188 0.000000028 32 1 -0.000000974 0.000000800 0.000001205 33 1 -0.000000630 0.000000434 0.000000609 34 1 0.000000151 0.000000153 0.000000078 35 1 0.000000177 -0.000000434 -0.000000485 36 1 -0.000000366 -0.000001254 -0.000000828 37 1 -0.000000626 -0.000000999 -0.000000537 38 1 -0.000000696 -0.000000817 -0.000000327 39 1 0.000000210 0.000000229 0.000000077 40 1 0.000000257 0.000000056 -0.000000171 41 1 0.000000600 0.000000824 0.000000373 42 1 0.000000789 0.000000925 0.000000348 43 1 0.000000349 0.000000240 0.000000006 44 1 -0.000000508 -0.000000220 0.000000083 45 1 -0.000000528 -0.000000233 0.000000094 46 1 0.000000875 0.000000055 -0.000000457 47 1 0.000000882 -0.000000369 -0.000000831 48 1 0.000000910 0.000000016 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000048 Search for a local minimum. Step number 124 out of a maximum of 270 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 124 DE= 1.96D-11 DEPred=-1.80D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.44523250D-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= 2.47670427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003413 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 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R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.510967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975974 6.687836 2 9 0 -2.023078 10.801303 2.789508 3 9 0 2.366687 9.389061 -0.064352 4 8 0 1.086730 8.436999 4.451646 5 7 0 1.114462 11.198083 5.101791 6 7 0 2.091481 10.926246 5.993007 7 7 0 2.730193 12.591053 4.598082 8 7 0 -0.482870 7.381285 6.490169 9 7 0 3.758072 4.204099 11.986489 10 6 0 3.034024 11.786246 5.648978 11 6 0 1.514388 12.187886 4.279506 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334933 4.370519 15 6 0 -1.352026 7.106934 3.450613 16 6 0 -1.466690 7.890381 5.802417 17 6 0 -2.180341 7.281641 8.048482 18 6 0 -0.859625 7.036330 7.770412 19 6 0 2.978127 4.688847 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105063 6.381629 10.065757 22 6 0 0.823519 5.805773 10.917171 23 6 0 2.016629 5.283152 10.397744 24 6 0 2.264215 5.348839 9.020060 25 6 0 1.326454 5.924069 8.176593 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174316 9.306650 1.956447 28 6 0 1.280411 9.737412 0.642402 29 6 0 0.304997 10.513590 0.034950 30 6 0 -0.814915 10.866129 0.781474 31 6 0 -0.918334 10.434426 2.093900 32 1 0 3.973723 11.838109 6.182021 33 1 0 0.894717 12.578363 3.484232 34 1 0 0.938638 8.021955 5.322108 35 1 0 -2.212216 8.961749 4.133334 36 1 0 -2.730390 7.073641 8.954859 37 1 0 -1.012195 6.804218 10.485766 38 1 0 0.637333 5.764903 11.985035 39 1 0 3.188282 4.946531 8.618750 40 1 0 1.513905 5.969454 7.109678 41 1 0 1.956512 8.704838 2.401820 42 1 0 0.423446 10.832039 -0.994594 43 1 0 -1.610091 11.470827 0.359335 44 1 0 -0.937219 11.094418 4.812063 45 1 0 -0.271825 10.114800 6.132279 46 1 0 -0.462522 6.499240 3.630769 47 1 0 -2.238522 6.494177 3.634455 48 1 0 -1.357599 7.412353 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432440 3.917683 5.615128 2.836731 0.000000 6 N 5.892370 5.216092 6.255420 3.095427 1.350085 7 N 7.619841 5.391450 5.667732 4.469741 2.191958 8 N 2.556675 5.269122 7.423805 2.780962 4.364287 9 N 9.351797 12.709416 13.192518 9.045848 10.163835 10 C 7.179438 5.892450 6.231692 4.054999 2.080883 11 C 6.601083 4.081222 5.237264 3.779111 1.347518 12 C 4.085568 3.020717 5.826395 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718254 3.812575 5.602848 2.952740 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253717 17 C 1.715735 6.330052 9.535971 4.994581 5.905694 18 C 2.544208 6.351224 8.793632 4.094433 5.323414 19 C 8.192198 11.590948 12.288605 8.010116 9.161430 20 C 3.984200 7.639254 9.498604 4.775618 6.034156 21 C 4.702320 8.726746 10.852340 6.096159 7.023277 22 C 6.076496 9.955769 11.653976 6.985388 7.936012 23 C 6.767347 10.230077 11.244398 6.794670 7.990459 24 C 6.296804 9.323626 9.942858 5.638582 7.133611 25 C 4.981336 8.001716 9.000079 4.499724 6.108565 26 C 5.261457 2.376907 3.625450 2.355150 3.032577 27 C 6.423562 3.626473 2.347800 2.643858 3.670734 28 C 7.592377 4.081050 1.341955 4.029755 4.695450 29 C 7.833947 3.618052 2.350530 4.942726 5.176547 30 C 6.917091 2.344368 3.608288 4.794485 4.743187 31 C 5.596693 1.356071 4.067210 3.683607 3.709830 32 H 7.954242 6.967477 6.899100 4.785026 3.122805 33 H 6.805576 3.486275 4.993074 4.257189 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188611 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239289 10.615438 6.058720 6.829351 37 H 4.426881 8.731034 11.375554 6.594093 7.267455 38 H 6.775037 10.816692 12.700901 8.005873 8.782149 39 H 7.122247 9.768146 9.788122 5.827919 7.466701 40 H 4.922782 7.383825 7.992975 3.651902 5.615133 41 H 6.564184 4.514709 2.591989 2.242776 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146332 43 H 7.354615 2.554323 4.508660 5.764023 5.476172 44 H 4.164269 2.314246 6.132165 3.359784 2.074628 45 H 3.481070 3.835660 6.773970 2.735913 2.038921 46 H 4.215632 4.653042 5.478084 2.613222 5.170097 47 H 3.470105 4.394506 6.577953 3.936961 5.960059 48 H 4.611236 3.475404 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409218 6.406672 0.000000 9 N 9.158963 11.224352 7.634765 0.000000 10 C 1.321493 1.358091 5.699108 9.908443 0.000000 11 C 2.204736 1.319930 5.655041 11.321332 2.084722 12 C 2.427756 3.601762 3.378376 10.062879 3.467303 13 C 3.305713 4.411515 2.978564 10.030042 4.294137 14 C 4.601690 5.898797 2.479988 10.056640 5.722394 15 C 5.736606 6.932298 3.173263 10.363433 6.779838 16 C 4.681173 6.415650 1.303872 8.895480 5.954640 17 C 5.979681 8.013018 2.306443 7.761695 7.296485 18 C 5.196118 7.335218 1.378391 6.864398 6.497899 19 C 8.220312 10.347261 6.488971 1.162684 9.055937 20 C 5.585048 7.826867 2.462587 5.394847 6.797299 21 C 6.485803 8.745919 3.731873 4.832666 7.653214 22 C 7.216256 9.466061 4.877216 3.510043 8.270807 23 C 7.159038 9.356852 5.091051 2.592507 8.116410 24 C 6.348256 8.498275 4.251783 3.513082 7.307325 25 C 5.511360 7.695772 2.870742 4.835946 6.608310 26 C 4.061644 4.396078 4.436534 11.371211 4.692277 27 C 4.445009 4.492916 5.196916 11.546150 4.820965 28 C 5.540771 5.088472 6.546516 12.862530 5.686712 29 C 6.233799 5.569524 7.218166 13.948931 6.370601 30 C 5.967481 5.487226 6.696535 13.814746 6.273240 31 C 4.950143 4.922776 5.370147 12.591626 5.485174 32 H 2.100013 2.149920 6.310266 9.592521 1.081600 33 H 3.233525 2.147043 6.159790 12.272549 3.144870 34 H 3.195944 4.960901 1.948207 8.181638 4.320576 35 H 5.083252 6.149411 3.323127 10.952243 6.148008 36 H 6.845843 8.901759 3.349730 7.715257 8.146531 37 H 6.841696 9.064092 4.071607 5.636332 8.036605 38 H 8.041045 10.273435 5.836189 3.489287 9.063460 39 H 6.622272 8.649528 4.892467 3.495359 7.458220 40 H 5.113740 7.185614 2.522730 5.651199 6.187041 41 H 4.224866 4.530432 4.941353 10.740956 4.604362 42 H 7.184552 6.300257 8.291610 14.951851 7.201575 43 H 6.762874 6.169275 7.455341 14.724579 7.046107 44 H 3.255140 3.966814 4.099979 10.999756 4.117017 45 H 2.502610 4.183026 2.764910 9.243821 3.735767 46 H 5.630407 6.945453 2.992421 9.638420 6.652176 47 H 6.629851 7.923926 3.467618 10.533758 7.737186 48 H 6.094500 6.953719 4.181363 11.328553 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206070 4.787686 4.820749 3.915364 4.675150 18 C 6.660398 4.388097 4.276858 3.672041 4.348346 19 C 10.358198 8.983882 8.944996 8.925040 9.262446 20 C 7.370173 5.371398 5.292237 4.935458 5.478748 21 C 8.355594 6.411047 6.535319 6.147792 6.770607 22 C 9.234028 7.494114 7.604131 7.346402 7.885144 23 C 9.239071 7.691982 7.643404 7.547166 7.933262 24 C 8.355098 6.849539 6.613103 6.601601 6.869267 25 C 7.379568 5.649113 5.356453 5.239249 5.559524 26 C 3.316251 2.517183 1.524913 2.537657 2.999823 27 C 3.716689 3.582795 2.533334 3.623907 3.667927 28 C 4.391822 4.724888 3.809145 4.772100 4.662101 29 C 4.720397 5.084929 4.352898 5.125935 5.100763 30 C 4.405555 4.397897 3.851229 4.424036 4.641588 31 C 3.710746 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623568 7.629430 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332839 2.645476 1.924004 2.496189 3.096272 35 H 4.931218 2.743123 2.169647 1.093842 2.155545 36 H 8.126043 5.746077 5.880039 4.951644 5.674304 37 H 8.595649 6.557742 6.822879 6.312837 7.049858 38 H 10.069713 8.353900 8.565207 8.278066 8.865379 39 H 8.606287 7.310184 6.957027 7.078427 7.210504 40 H 6.832186 5.163095 4.640627 4.613831 4.784995 41 H 3.981557 3.819017 2.722644 3.864016 3.820953 42 H 5.553792 6.132876 5.436723 6.177139 6.065358 43 H 5.064019 5.079076 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543673 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314059 6.775111 27 C 4.875676 7.243430 6.564562 10.553810 7.385977 28 C 6.130566 8.535669 7.917331 11.890658 8.766154 29 C 6.579040 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217198 7.969606 12.752485 9.104711 31 C 4.530558 6.854908 6.616139 11.508986 7.774887 32 H 6.732514 7.881470 6.995807 8.833176 7.081985 33 H 5.738240 7.638299 7.222408 11.280768 8.078419 34 H 2.456341 4.208231 3.193650 7.119456 3.801505 35 H 2.118839 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744604 2.729523 4.584515 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882181 4.633841 2.675365 3.408082 40 H 3.779264 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955936 10.631109 43 H 6.516694 8.774819 8.669027 13.644162 9.878810 44 H 3.395143 5.153351 5.022542 9.905037 6.144477 45 H 2.546478 3.916766 3.536377 8.150704 4.488628 46 H 2.767613 4.804086 4.193185 8.574669 5.087834 47 H 2.691685 4.484096 4.393339 9.424737 5.576526 48 H 3.436137 5.708156 5.405109 10.243394 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089725 9.051079 7.944779 6.731783 27 C 8.715129 9.626722 9.389011 8.169870 7.082035 28 C 10.098536 11.010786 10.749379 9.508554 8.444391 29 C 10.856258 11.868240 11.733485 10.547292 9.401778 30 C 10.335015 11.446572 11.474316 10.382476 9.148618 31 C 8.979815 10.114770 10.203110 9.163159 7.898199 32 H 7.841752 8.290627 8.035546 7.286117 6.779544 33 H 9.094808 10.055924 10.113132 9.207981 8.153789 34 H 5.126615 6.019090 5.867298 4.751583 3.563651 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274653 5.284437 4.287797 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269420 9.066391 8.697491 7.426877 6.440314 42 H 11.933852 12.934974 12.771599 11.564912 10.440990 43 H 11.062535 12.226332 12.337345 11.291463 10.024936 44 H 7.106628 8.266940 8.584629 7.808206 6.570905 45 H 5.425553 6.531667 6.839301 6.122512 4.929092 46 H 6.445981 7.431449 7.308694 6.148411 4.918919 47 H 6.776869 7.930191 8.081767 7.112747 5.802162 48 H 7.834089 8.936218 8.936428 7.821874 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665725 6.508014 7.280136 7.282974 33 H 3.139217 3.621658 4.036801 4.063078 3.627601 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319306 9.606204 10.030533 9.211744 37 H 8.342863 9.153813 10.523853 11.167541 10.521945 38 H 10.066851 10.649174 12.035352 12.863320 12.395616 39 H 8.171933 8.212976 9.498139 10.629538 10.606136 40 H 5.914445 6.148820 7.488504 8.494845 8.333486 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323271 3.655701 4.738556 5.443713 5.226125 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133153 4.160086 0.000000 34 H 4.437306 4.951184 4.913306 0.000000 35 H 2.828816 7.122950 4.811888 3.496324 0.000000 36 H 7.851827 8.679511 8.565695 5.249567 5.203898 37 H 9.143885 8.289853 9.273540 5.652610 6.815305 38 H 11.048035 9.038268 10.897391 7.041283 8.943655 39 H 9.463347 7.351762 9.479903 5.038549 8.087416 40 H 7.142113 6.430580 7.563394 2.781923 5.629958 41 H 3.369128 5.308149 4.159713 3.167093 4.521331 42 H 3.390762 8.069725 4.830282 6.932728 6.061382 43 H 2.135737 8.075739 4.155200 6.558952 4.571772 44 H 2.797205 5.152399 2.705775 3.635796 2.575766 45 H 4.102273 4.582243 3.800278 2.549824 3.015034 46 H 4.249167 7.395450 6.230514 2.672552 3.062344 47 H 4.431903 8.581357 6.845222 3.908532 2.517634 48 H 3.069277 7.893231 5.738730 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.715540 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819056 10.110462 7.368334 5.462797 42 H 11.093415 12.250840 13.935293 11.606029 9.513835 43 H 9.719740 11.165990 13.144025 11.567573 9.251572 44 H 6.045235 7.113532 9.073834 8.325090 6.127993 45 H 4.822878 5.519144 7.348668 6.698200 4.618228 46 H 5.815419 6.883758 8.458291 6.373321 4.036055 47 H 5.374422 6.967098 8.861972 7.529183 5.141324 48 H 6.704219 8.114518 9.926685 8.087040 5.700436 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768276 4.400704 47 H 4.899461 6.879769 5.990691 4.923653 4.818291 48 H 3.557225 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820941393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000016 0.000012 -0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 -0.000001017 -0.000000651 2 9 0.000000023 -0.000000199 -0.000000193 3 9 0.000000989 0.000001252 0.000000523 4 8 0.000000245 0.000000352 0.000000080 5 7 -0.000000440 0.000000407 0.000000487 6 7 -0.000000682 0.000000236 0.000000827 7 7 -0.000000954 0.000000655 0.000001004 8 7 0.000000246 -0.000000421 -0.000000147 9 7 -0.000000241 -0.000000122 0.000000180 10 6 -0.000000848 0.000000622 0.000001035 11 6 -0.000000723 0.000000491 0.000000666 12 6 -0.000000355 -0.000000010 0.000000149 13 6 0.000000073 -0.000000013 -0.000000026 14 6 0.000000360 -0.000000201 -0.000000526 15 6 0.000000714 -0.000000099 -0.000000566 16 6 -0.000000009 -0.000000443 -0.000000515 17 6 -0.000000108 -0.000000993 -0.000000772 18 6 -0.000000244 -0.000000657 -0.000000290 19 6 -0.000000135 -0.000000273 0.000000142 20 6 -0.000000232 -0.000000473 -0.000000302 21 6 -0.000000473 -0.000000728 -0.000000602 22 6 -0.000000791 -0.000000528 -0.000000236 23 6 -0.000000249 -0.000000284 -0.000000083 24 6 0.000000108 -0.000000005 -0.000000270 25 6 -0.000000138 -0.000000013 -0.000000182 26 6 0.000000290 0.000000354 0.000000062 27 6 0.000000499 0.000000693 0.000000349 28 6 0.000000697 0.000000918 0.000000365 29 6 0.000000631 0.000000766 0.000000274 30 6 0.000000382 0.000000371 0.000000164 31 6 0.000000268 0.000000164 -0.000000032 32 1 -0.000000939 0.000000767 0.000001248 33 1 -0.000000525 0.000000398 0.000000746 34 1 0.000000121 0.000000148 0.000000093 35 1 0.000000170 -0.000000416 -0.000000454 36 1 -0.000000330 -0.000001203 -0.000000951 37 1 -0.000000582 -0.000001100 -0.000000529 38 1 -0.000000682 -0.000000880 -0.000000269 39 1 0.000000292 0.000000235 0.000000087 40 1 0.000000318 0.000000056 -0.000000104 41 1 0.000000606 0.000000811 0.000000365 42 1 0.000000796 0.000000931 0.000000329 43 1 0.000000363 0.000000241 0.000000007 44 1 -0.000000496 -0.000000224 0.000000107 45 1 -0.000000541 -0.000000258 0.000000158 46 1 0.000000917 0.000000048 -0.000000433 47 1 0.000000876 -0.000000372 -0.000000815 48 1 0.000000911 0.000000019 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001252 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000062 Search for a local minimum. Step number 125 out of a maximum of 270 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 125 DE= -4.64D-11 DEPred=-1.51D-11 R= 3.07D+00 Trust test= 3.07D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.46252656D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004235 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 -0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11734 -0.00000 0.00000 -0.00001 -0.00001 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 0.00000 -0.00001 -0.00001 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00001 -0.00001 -0.87695 D7 -2.97332 0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00297 -0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 -3.13808 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0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.328723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961564 7.975951 6.687830 2 9 0 -2.023070 10.801321 2.789519 3 9 0 2.366669 9.389042 -0.064362 4 8 0 1.086725 8.436986 4.451640 5 7 0 1.114482 11.198071 5.101786 6 7 0 2.091508 10.926223 5.992992 7 7 0 2.730220 12.591029 4.598065 8 7 0 -0.482873 7.381296 6.490175 9 7 0 3.758084 4.204139 11.986501 10 6 0 3.034055 11.786216 5.648956 11 6 0 1.514409 12.187873 4.279499 12 6 0 -0.113707 10.439111 5.102065 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347737 8.334942 4.370524 15 6 0 -1.352048 7.106946 3.450614 16 6 0 -1.466695 7.890385 5.802421 17 6 0 -2.180354 7.281618 8.048475 18 6 0 -0.859633 7.036325 7.770414 19 6 0 2.978135 4.688878 11.273381 20 6 0 0.127336 6.443668 8.683992 21 6 0 -0.105101 6.381566 10.065752 22 6 0 0.823485 5.805719 10.917167 23 6 0 2.016633 5.283173 10.397752 24 6 0 2.264250 5.348924 9.020076 25 6 0 1.326485 5.924144 8.176607 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174307 9.306640 1.956442 28 6 0 1.280400 9.737402 0.642397 29 6 0 0.304991 10.513590 0.034951 30 6 0 -0.814915 10.866139 0.781480 31 6 0 -0.918332 10.434434 2.093906 32 1 0 3.973760 11.838069 6.181989 33 1 0 0.894733 12.578357 3.484233 34 1 0 0.938634 8.021948 5.322105 35 1 0 -2.212218 8.961766 4.133345 36 1 0 -2.730407 7.073607 8.954847 37 1 0 -1.012264 6.804094 10.485755 38 1 0 0.637272 5.764798 11.985025 39 1 0 3.188346 4.946674 8.618774 40 1 0 1.513962 5.969578 7.109699 41 1 0 1.956499 8.704819 2.401811 42 1 0 0.423438 10.832040 -0.994593 43 1 0 -1.610087 11.470845 0.359345 44 1 0 -0.937201 11.094421 4.812072 45 1 0 -0.271805 10.114796 6.132283 46 1 0 -0.462547 6.499244 3.630762 47 1 0 -2.238547 6.494195 3.634461 48 1 0 -1.357627 7.412368 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905131 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647767 4.245415 4.789461 0.000000 5 N 5.432471 3.917680 5.615126 2.836732 0.000000 6 N 5.892405 5.216089 6.255411 3.095425 1.350085 7 N 7.619873 5.391443 5.667725 4.469742 2.191957 8 N 2.556675 5.269120 7.423806 2.780961 4.364280 9 N 9.351799 12.709407 13.192519 9.045844 10.163809 10 C 7.179472 5.892445 6.231681 4.054998 2.080882 11 C 6.601111 4.081215 5.237264 3.779114 1.347518 12 C 4.085596 3.020717 5.826395 2.423343 1.443769 13 C 4.035305 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006439 5.880149 2.437949 3.846397 15 C 3.718236 3.812574 5.602845 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253722 17 C 1.715734 6.330061 9.535973 4.994587 5.905720 18 C 2.544209 6.351227 8.793634 4.094437 5.323423 19 C 8.192201 11.590941 12.288606 8.010112 9.161407 20 C 3.984201 7.639253 9.498607 4.775620 6.034153 21 C 4.702318 8.726763 10.852362 6.096183 7.023322 22 C 6.076495 9.955780 11.653995 6.985406 7.936044 23 C 6.767349 10.230071 11.244399 6.794668 7.990441 24 C 6.296807 9.323603 9.942839 5.638554 7.133546 25 C 4.981339 8.001693 9.000059 4.499693 6.108500 26 C 5.261465 2.376907 3.625450 2.355150 3.032575 27 C 6.423566 3.626473 2.347800 2.643857 3.670733 28 C 7.592380 4.081050 1.341955 4.029755 4.695448 29 C 7.833951 3.618052 2.350530 4.942725 5.176544 30 C 6.917099 2.344368 3.608288 4.794485 4.743183 31 C 5.596702 1.356071 4.067210 3.683607 3.709827 32 H 7.954278 6.967472 6.899086 4.785023 3.122804 33 H 6.805600 3.486267 4.993081 4.257193 2.137746 34 H 4.132658 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226517 3.355552 4.123817 36 H 2.450923 7.239298 10.615440 6.058727 6.829382 37 H 4.426878 8.731070 11.375592 6.594136 7.267544 38 H 6.775035 10.816714 12.700932 8.005903 8.782207 39 H 7.122251 9.768109 9.788086 5.827872 7.466597 40 H 4.922788 7.383785 7.992934 3.651837 5.615019 41 H 6.564187 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146329 43 H 7.354624 2.554323 4.508660 5.764023 5.476168 44 H 4.164296 2.314247 6.132168 3.359784 2.074627 45 H 3.481105 3.835663 6.773970 2.735911 2.038921 46 H 4.215615 4.653040 5.478078 2.613221 5.170096 47 H 3.470075 4.394507 6.577951 3.936960 5.960058 48 H 4.611219 3.475402 4.884447 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406666 0.000000 9 N 9.158932 11.224323 7.634765 0.000000 10 C 1.321493 1.358091 5.699101 9.908411 0.000000 11 C 2.204736 1.319930 5.655033 11.321306 2.084722 12 C 2.427756 3.601762 3.378367 10.062857 3.467303 13 C 3.305711 4.411513 2.978561 10.030035 4.294134 14 C 4.601689 5.898795 2.479990 10.056642 5.722393 15 C 5.736605 6.932296 3.173274 10.363451 6.779836 16 C 4.681179 6.415654 1.303872 8.895481 5.954645 17 C 5.979712 8.013046 2.306442 7.761699 7.296517 18 C 5.196130 7.335228 1.378391 6.864400 6.497911 19 C 8.220285 10.347236 6.488971 1.162684 9.055910 20 C 5.585047 7.826868 2.462587 5.394849 6.797300 21 C 6.485859 8.745975 3.731878 4.832667 7.653276 22 C 7.216297 9.466104 4.877220 3.510044 8.270854 23 C 7.159017 9.356834 5.091051 2.592507 8.116390 24 C 6.348176 8.498199 4.251778 3.513083 7.307241 25 C 5.511282 7.695700 2.870736 4.835947 6.608231 26 C 4.061638 4.396073 4.436533 11.371206 4.692270 27 C 4.445002 4.492911 5.196916 11.546147 4.820957 28 C 5.540763 5.088464 6.546517 12.862528 5.686702 29 C 6.233792 5.569514 7.218166 13.948928 6.370590 30 C 5.967475 5.487216 6.696535 13.814741 6.273231 31 C 4.950138 4.922768 5.370145 12.591620 5.485167 32 H 2.100013 2.149920 6.310260 9.592485 1.081600 33 H 3.233526 2.147043 6.159783 12.272525 3.144870 34 H 3.195938 4.960899 1.948206 8.181634 4.320571 35 H 5.083251 6.149407 3.323126 10.952241 6.148006 36 H 6.845882 8.901794 3.349730 7.715264 8.146572 37 H 6.841803 9.064198 4.071618 5.636331 8.036720 38 H 8.041117 10.273512 5.836194 3.489287 9.063543 39 H 6.622144 8.649401 4.892460 3.495361 7.458080 40 H 5.113602 7.185486 2.522718 5.651200 6.186900 41 H 4.224860 4.530430 4.941353 10.740955 4.604355 42 H 7.184544 6.300247 8.291610 14.951848 7.201564 43 H 6.762868 6.169264 7.455340 14.724572 7.046097 44 H 3.255140 3.966813 4.099968 10.999733 4.117017 45 H 2.502612 4.183026 2.764898 9.243795 3.735768 46 H 5.630405 6.945450 2.992436 9.638444 6.652173 47 H 6.629851 7.923924 3.467628 10.533780 7.737184 48 H 6.094499 6.953716 4.181373 11.328572 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206094 4.787705 4.820757 3.915364 4.675140 18 C 6.660405 4.388102 4.276861 3.672043 4.348348 19 C 10.358176 8.983863 8.944989 8.925043 9.262463 20 C 7.370171 5.371393 5.292237 4.935460 5.478756 21 C 8.355640 6.411078 6.535340 6.147800 6.770606 22 C 9.234062 7.494135 7.604147 7.346408 7.885148 23 C 9.239055 7.691966 7.643399 7.547169 7.933277 24 C 8.355031 6.849488 6.613076 6.601597 6.869291 25 C 7.379503 5.649061 5.356424 5.239244 5.559548 26 C 3.316248 2.517184 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391820 4.724889 3.809145 4.772099 4.662099 29 C 4.720392 5.084929 4.352898 5.125935 5.100760 30 C 4.405549 4.397897 3.851229 4.424036 4.641586 31 C 3.710740 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221414 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880651 5.914854 34 H 4.332837 2.645471 1.924003 2.496190 3.096278 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126072 5.746100 5.880048 4.951643 5.674291 37 H 8.595740 6.557809 6.822920 6.312851 7.049850 38 H 10.069776 8.353939 8.565234 8.278075 8.865378 39 H 8.606180 7.310106 6.956983 7.078420 7.210536 40 H 6.832073 5.163005 4.640572 4.613821 4.785032 41 H 3.981560 3.819017 2.722644 3.864015 3.820951 42 H 5.553787 6.132876 5.436723 6.177139 6.065356 43 H 5.064011 5.079077 4.700319 5.098261 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714994 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613042 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232172 0.000000 21 C 4.722972 3.030869 2.503319 3.718858 1.402549 22 C 5.979246 4.408028 3.774829 2.452905 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543670 4.943057 3.763990 2.454114 2.424421 25 C 4.159894 3.762588 2.486172 3.720731 1.401893 26 C 3.865470 6.248567 5.763376 10.314054 6.775111 27 C 4.875676 7.243434 6.564565 10.553808 7.385979 28 C 6.130567 8.535672 7.917334 11.890657 8.766156 29 C 6.579041 8.991060 8.560672 12.937360 9.560426 30 C 5.872799 8.217204 7.969609 12.752480 9.104712 31 C 4.530560 6.854914 6.616142 11.508981 7.774887 32 H 6.732520 7.881506 6.995821 8.833146 7.081989 33 H 5.738242 7.638319 7.222414 11.280748 8.078416 34 H 2.456342 4.208238 3.193655 7.119452 3.801507 35 H 2.118839 4.260535 4.331868 9.807010 5.702869 36 H 3.493120 1.080434 2.214513 6.606814 2.938857 37 H 4.829094 2.744593 2.729524 4.584515 2.162162 38 H 6.867998 5.073084 4.649780 2.672766 3.408477 39 H 6.186007 5.882188 4.633842 2.675366 3.408082 40 H 3.779258 4.031217 2.684855 4.595676 2.150788 41 H 4.893434 7.143099 6.287795 9.791643 6.922748 42 H 7.643647 10.057948 9.637379 13.955935 10.631110 43 H 6.516696 8.774825 8.669030 13.644157 9.878810 44 H 3.395144 5.153368 5.022543 9.905016 6.144469 45 H 2.546483 3.916791 3.536382 8.150680 4.488621 46 H 2.767613 4.804077 4.193191 8.574692 5.087846 47 H 2.691682 4.484077 4.393338 9.424757 5.576533 48 H 3.436137 5.708146 5.405112 10.243412 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045138 9.089741 9.051076 7.944756 6.731759 27 C 8.715150 9.626740 9.389010 8.169848 7.082012 28 C 10.098557 11.010804 10.749379 9.508533 8.444370 29 C 10.856277 11.868257 11.733483 10.547272 9.401757 30 C 10.335034 11.446587 11.474313 10.382455 9.148596 31 C 8.979833 10.114785 10.203106 9.163137 7.898176 32 H 7.841820 8.290681 8.035525 7.286025 6.779460 33 H 9.094849 10.055954 10.113116 9.207922 8.153732 34 H 5.126638 6.019107 5.867296 4.751558 3.563621 35 H 6.803736 8.074427 8.405833 7.547949 6.172320 36 H 2.933473 4.253044 5.274658 5.284448 4.287808 37 H 1.085300 2.133739 3.390451 3.873148 3.402384 38 H 2.148286 1.084744 2.157321 3.407481 3.873558 39 H 3.872912 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269443 9.066410 8.697491 7.426855 6.440291 42 H 11.933872 12.934991 12.771598 11.564893 10.440970 43 H 11.062552 12.226345 12.337341 11.291441 10.024915 44 H 7.106654 8.266956 8.584611 7.808157 6.570855 45 H 5.425585 6.531686 6.839281 6.122455 4.929033 46 H 6.445983 7.431457 7.308715 6.148444 4.918951 47 H 6.776856 7.930186 8.081784 7.112783 5.802199 48 H 7.834091 8.936224 8.936444 7.821897 6.540013 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665715 6.508001 7.280123 7.282963 33 H 3.139218 3.621663 4.036806 4.063079 3.627597 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053844 4.100499 36 H 7.302257 8.319309 9.606207 10.030537 9.211750 37 H 8.342903 9.153852 10.523892 11.167579 10.521982 38 H 10.066878 10.649203 12.035381 12.863347 12.395642 39 H 8.171893 8.212936 9.498101 10.629502 10.606099 40 H 5.914398 6.148773 7.488461 8.494806 8.333447 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913802 4.970040 4.038903 45 H 3.461930 4.492439 5.717570 6.137523 5.430522 46 H 3.323267 3.655695 4.738550 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528030 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951179 4.913305 0.000000 35 H 2.828817 7.122948 4.811884 3.496324 0.000000 36 H 7.851834 8.679556 8.565718 5.249574 5.203897 37 H 9.143922 8.289978 9.273621 5.652650 6.815317 38 H 11.048061 9.038362 10.897446 7.041310 8.943661 39 H 9.463309 7.351607 9.479808 5.038505 8.087406 40 H 7.142071 6.430431 7.563294 2.781855 5.629946 41 H 3.369128 5.308139 4.159721 3.167093 4.521331 42 H 3.390762 8.069710 4.830283 6.932729 6.061383 43 H 2.135737 8.075728 4.155193 6.558952 4.571774 44 H 2.797207 5.152399 2.705772 3.635792 2.575764 45 H 4.102274 4.582244 3.800278 2.549817 3.015034 46 H 4.249163 7.395446 6.230513 2.672560 3.062344 47 H 4.431903 8.581355 6.845221 3.908536 2.517635 48 H 3.069275 7.893227 5.738729 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316966 0.000000 38 H 4.715530 2.459455 0.000000 39 H 6.298288 4.957897 4.302202 0.000000 40 H 4.757953 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819096 10.110493 7.368292 5.462746 42 H 11.093418 12.250877 13.935320 11.605993 9.513797 43 H 9.719747 11.166025 13.144049 11.567537 9.251535 44 H 6.045256 7.113593 9.073869 8.325017 6.127912 45 H 4.822906 5.519216 7.348707 6.698117 4.618132 46 H 5.815408 6.883752 8.458293 6.373363 4.036104 47 H 5.374399 6.967068 8.861957 7.529234 5.141384 48 H 6.704206 8.114514 9.926687 8.087070 5.700467 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460163 5.969720 4.518988 0.000000 45 H 4.568347 7.196538 6.079200 1.773519 0.000000 46 H 3.496665 6.399375 6.061009 4.768274 4.400704 47 H 4.899459 6.879768 5.990692 4.923652 4.818292 48 H 3.557226 5.138037 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822427318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000019 -0.000015 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 1530. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 -0.000000926 -0.000000966 2 9 -0.000000020 -0.000000199 -0.000000136 3 9 0.000000883 0.000001299 0.000000584 4 8 0.000000210 0.000000289 0.000000220 5 7 -0.000000772 0.000000034 0.000000573 6 7 -0.000000671 0.000000500 0.000000599 7 7 -0.000000659 0.000000733 0.000001182 8 7 -0.000000175 -0.000000206 -0.000000609 9 7 -0.000000434 -0.000000020 -0.000000003 10 6 -0.000000770 0.000000648 0.000001012 11 6 -0.000000553 0.000000461 0.000000836 12 6 -0.000000477 -0.000000141 0.000000197 13 6 0.000000168 0.000000206 0.000000068 14 6 0.000000144 -0.000000346 -0.000000128 15 6 0.000000811 -0.000000159 -0.000000531 16 6 0.000000095 -0.000000517 -0.000000446 17 6 -0.000000408 -0.000000924 -0.000000668 18 6 0.000000040 -0.000000617 -0.000000574 19 6 -0.000000322 -0.000000148 0.000000001 20 6 -0.000000051 -0.000000534 -0.000000465 21 6 -0.000000415 -0.000000789 -0.000000132 22 6 -0.000000113 -0.000000796 -0.000000284 23 6 -0.000000340 -0.000000218 -0.000000248 24 6 -0.000000103 -0.000000031 0.000000148 25 6 0.000000352 -0.000000323 -0.000000091 26 6 0.000000314 0.000000270 0.000000162 27 6 0.000000607 0.000000706 0.000000190 28 6 0.000000726 0.000000895 0.000000378 29 6 0.000000694 0.000000735 0.000000270 30 6 0.000000465 0.000000390 -0.000000040 31 6 0.000000202 0.000000159 0.000000081 32 1 -0.000000984 0.000000804 0.000001207 33 1 -0.000000628 0.000000423 0.000000624 34 1 0.000000207 0.000000190 0.000000016 35 1 0.000000187 -0.000000461 -0.000000491 36 1 -0.000000455 -0.000001296 -0.000000659 37 1 -0.000000743 -0.000000936 -0.000000495 38 1 -0.000000706 -0.000000805 -0.000000371 39 1 0.000000101 0.000000269 0.000000123 40 1 0.000000222 0.000000053 -0.000000111 41 1 0.000000577 0.000000846 0.000000364 42 1 0.000000782 0.000000925 0.000000367 43 1 0.000000329 0.000000251 0.000000006 44 1 -0.000000475 -0.000000210 0.000000077 45 1 -0.000000507 -0.000000212 0.000000010 46 1 0.000000825 0.000000080 -0.000000479 47 1 0.000000891 -0.000000365 -0.000000844 48 1 0.000000914 0.000000014 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001299 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000078 Search for a local minimum. Step number 126 out of a maximum of 270 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 126 DE= 4.37D-11 DEPred=-2.33D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-8.29435601D-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= 2.47670425D-03 Quartic linear search produced a step of -0.84477. Iteration 1 RMS(Cart)= 0.00003681 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 0.00000 -0.00000 2.53593 R5 2.64823 0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 -0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 -0.00000 0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R29 2.59229 0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 -0.00000 0.00000 2.77730 R32 2.70198 -0.00000 -0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 -0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 0.00000 -0.00000 2.64997 R38 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 -0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 0.00000 1.56326 A2 1.86235 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.944064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961553 7.975967 6.687833 2 9 0 -2.023077 10.801308 2.789512 3 9 0 2.366680 9.389058 -0.064356 4 8 0 1.086731 8.436999 4.451645 5 7 0 1.114465 11.198082 5.101790 6 7 0 2.091486 10.926244 5.993005 7 7 0 2.730198 12.591049 4.598077 8 7 0 -0.482869 7.381288 6.490171 9 7 0 3.758073 4.204106 11.986494 10 6 0 3.034030 11.786242 5.648973 11 6 0 1.514392 12.187884 4.279503 12 6 0 -0.113719 10.439115 5.102064 13 6 0 -0.055711 9.197589 4.168441 14 6 0 -1.347730 8.334935 4.370520 15 6 0 -1.352025 7.106936 3.450614 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180344 7.281633 8.048479 18 6 0 -0.859626 7.036328 7.770412 19 6 0 2.978127 4.688852 11.273375 20 6 0 0.127340 6.443665 8.683989 21 6 0 -0.105069 6.381622 10.065756 22 6 0 0.823513 5.805767 10.917171 23 6 0 2.016628 5.283155 10.397747 24 6 0 2.264219 5.348849 9.020063 25 6 0 1.326457 5.924076 8.176595 26 6 0 0.056269 9.652060 2.717140 27 6 0 1.174314 9.306650 1.956445 28 6 0 1.280407 9.737411 0.642400 29 6 0 0.304994 10.513591 0.034950 30 6 0 -0.814917 10.866133 0.781476 31 6 0 -0.918334 10.434429 2.093902 32 1 0 3.973730 11.838103 6.182014 33 1 0 0.894720 12.578361 3.484231 34 1 0 0.938639 8.021955 5.322107 35 1 0 -2.212216 8.961750 4.133335 36 1 0 -2.730395 7.073629 8.954854 37 1 0 -1.012205 6.804203 10.485764 38 1 0 0.637324 5.764891 11.985034 39 1 0 3.188289 4.946548 8.618755 40 1 0 1.513912 5.969468 7.109682 41 1 0 1.956508 8.704836 2.401817 42 1 0 0.423441 10.832040 -0.994595 43 1 0 -1.610092 11.470831 0.359338 44 1 0 -0.937215 11.094419 4.812066 45 1 0 -0.271820 10.114800 6.132280 46 1 0 -0.462522 6.499241 3.630771 47 1 0 -2.238522 6.494179 3.634456 48 1 0 -1.357598 7.412355 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905120 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647762 4.245414 4.789462 0.000000 5 N 5.432447 3.917682 5.615129 2.836730 0.000000 6 N 5.892379 5.216091 6.255421 3.095426 1.350085 7 N 7.619849 5.391448 5.667731 4.469738 2.191957 8 N 2.556676 5.269122 7.423805 2.780963 4.364286 9 N 9.351797 12.709415 13.192523 9.045850 10.163833 10 C 7.179446 5.892448 6.231692 4.054997 2.080882 11 C 6.601090 4.081220 5.237264 3.779109 1.347518 12 C 4.085575 3.020716 5.826396 2.423343 1.443769 13 C 4.035297 2.888579 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880148 2.437949 3.846398 15 C 3.718251 3.812578 5.602844 2.952738 5.054447 16 C 1.739513 4.226187 7.166574 2.939954 4.253718 17 C 1.715735 6.330054 9.535972 4.994583 5.905702 18 C 2.544208 6.351225 8.793633 4.094436 5.323418 19 C 8.192199 11.590948 12.288610 8.010118 9.161428 20 C 3.984200 7.639255 9.498607 4.775621 6.034157 21 C 4.702319 8.726747 10.852345 6.096164 7.023284 22 C 6.076495 9.955770 11.653981 6.985392 7.936018 23 C 6.767347 10.230077 11.244401 6.794673 7.990458 24 C 6.296804 9.323625 9.942859 5.638581 7.133605 25 C 4.981336 8.001714 9.000080 4.499723 6.108560 26 C 5.261459 2.376907 3.625450 2.355150 3.032577 27 C 6.423562 3.626473 2.347800 2.643858 3.670735 28 C 7.592376 4.081050 1.341955 4.029755 4.695451 29 C 7.833947 3.618052 2.350530 4.942726 5.176547 30 C 6.917092 2.344368 3.608288 4.794485 4.743186 31 C 5.596694 1.356071 4.067210 3.683607 3.709829 32 H 7.954251 6.967475 6.899099 4.785024 3.122804 33 H 6.805582 3.486272 4.993074 4.257187 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188611 35 H 2.838791 2.285959 6.226515 3.355553 4.123820 36 H 2.450925 7.239291 10.615438 6.058723 6.829360 37 H 4.426880 8.731037 11.375560 6.594099 7.267467 38 H 6.775036 10.816694 12.700908 8.005878 8.782157 39 H 7.122247 9.768143 9.788122 5.827916 7.466690 40 H 4.922782 7.383822 7.992973 3.651897 5.615122 41 H 6.564184 4.514709 2.591989 2.242775 3.770301 42 H 8.867640 4.506202 2.593014 5.986459 6.146333 43 H 7.354616 2.554323 4.508660 5.764024 5.476172 44 H 4.164276 2.314246 6.132167 3.359783 2.074628 45 H 3.481078 3.835661 6.773971 2.735912 2.038921 46 H 4.215627 4.653045 5.478083 2.613221 5.170096 47 H 3.470099 4.394508 6.577949 3.936960 5.960058 48 H 4.611233 3.475408 4.884441 3.350815 5.266374 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406671 0.000000 9 N 9.158960 11.224350 7.634765 0.000000 10 C 1.321493 1.358091 5.699107 9.908440 0.000000 11 C 2.204736 1.319930 5.655039 11.321330 2.084722 12 C 2.427756 3.601762 3.378375 10.062876 3.467303 13 C 3.305712 4.411513 2.978564 10.030043 4.294136 14 C 4.601690 5.898796 2.479989 10.056641 5.722394 15 C 5.736605 6.932295 3.173265 10.363434 6.779836 16 C 4.681174 6.415651 1.303872 8.895480 5.954641 17 C 5.979690 8.013026 2.306442 7.761696 7.296494 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220310 10.347260 6.488971 1.162684 9.055935 20 C 5.585050 7.826870 2.462587 5.394848 6.797301 21 C 6.485811 8.745927 3.731873 4.832667 7.653224 22 C 7.216263 9.466069 4.877216 3.510044 8.270815 23 C 7.159037 9.356851 5.091051 2.592507 8.116409 24 C 6.348248 8.498268 4.251782 3.513082 7.307317 25 C 5.511353 7.695765 2.870741 4.835946 6.608303 26 C 4.061643 4.396076 4.436534 11.371213 4.692275 27 C 4.445009 4.492914 5.196917 11.546153 4.820964 28 C 5.540771 5.088470 6.546517 12.862533 5.686711 29 C 6.233799 5.569522 7.218166 13.948934 6.370600 30 C 5.967480 5.487223 6.696536 13.814748 6.273239 31 C 4.950142 4.922773 5.370147 12.591627 5.485173 32 H 2.100013 2.149920 6.310265 9.592518 1.081600 33 H 3.233526 2.147043 6.159789 12.272547 3.144870 34 H 3.195943 4.960900 1.948208 8.181640 4.320575 35 H 5.083253 6.149411 3.323127 10.952243 6.148009 36 H 6.845855 8.901770 3.349730 7.715258 8.146543 37 H 6.841710 9.064106 4.071607 5.636332 8.036621 38 H 8.041055 10.273446 5.836189 3.489287 9.063473 39 H 6.622258 8.649514 4.892467 3.495360 7.458204 40 H 5.113725 7.185600 2.522729 5.651200 6.187026 41 H 4.224867 4.530431 4.941354 10.740960 4.604361 42 H 7.184552 6.300255 8.291610 14.951854 7.201574 43 H 6.762874 6.169272 7.455341 14.724580 7.046105 44 H 3.255140 3.966814 4.099977 10.999753 4.117017 45 H 2.502610 4.183026 2.764908 9.243817 3.735767 46 H 5.630405 6.945450 2.992421 9.638421 6.652173 47 H 6.629851 7.923924 3.467620 10.533761 7.737184 48 H 6.094498 6.953715 4.181364 11.328554 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206077 4.787692 4.820752 3.915364 4.675147 18 C 6.660401 4.388100 4.276859 3.672042 4.348345 19 C 10.358197 8.983881 8.944996 8.925041 9.262448 20 C 7.370174 5.371399 5.292238 4.935459 5.478747 21 C 8.355601 6.411051 6.535322 6.147793 6.770605 22 C 9.234033 7.494117 7.604134 7.346402 7.885144 23 C 9.239071 7.691980 7.643405 7.547167 7.933263 24 C 8.355091 6.849533 6.613101 6.601600 6.869269 25 C 7.379562 5.649108 5.356452 5.239248 5.559526 26 C 3.316249 2.517184 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391821 4.724889 3.809145 4.772098 4.662099 29 C 4.720396 5.084929 4.352898 5.125935 5.100762 30 C 4.405554 4.397897 3.851229 4.424036 4.641588 31 C 3.710744 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221416 6.623567 7.629428 33 H 1.081168 2.865434 3.577860 4.880652 5.914854 34 H 4.332837 2.645475 1.924004 2.496188 3.096270 35 H 4.931218 2.743124 2.169647 1.093842 2.155545 36 H 8.126052 5.746084 5.880042 4.951644 5.674299 37 H 8.595661 6.557750 6.822884 6.312838 7.049855 38 H 10.069722 8.353904 8.565211 8.278067 8.865378 39 H 8.606276 7.310175 6.957023 7.078427 7.210507 40 H 6.832175 5.163086 4.640622 4.613831 4.784998 41 H 3.981557 3.819018 2.722644 3.864015 3.820949 42 H 5.553791 6.132876 5.436723 6.177138 6.065357 43 H 5.064017 5.079077 4.700319 5.098261 5.354080 44 H 2.736726 1.091636 2.188440 2.824578 4.233869 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220067 2.781307 2.168085 1.092230 47 H 6.849724 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829179 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741935 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722968 3.030873 2.503318 3.718858 1.402549 22 C 5.979243 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454114 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763374 10.314060 6.775112 27 C 4.875676 7.243431 6.564563 10.553814 7.385979 28 C 6.130566 8.535669 7.917332 11.890662 8.766156 29 C 6.579040 8.991057 8.560670 12.937365 9.560426 30 C 5.872798 8.217199 7.969607 12.752487 9.104712 31 C 4.530558 6.854909 6.616140 11.508987 7.774888 32 H 6.732515 7.881480 6.995812 8.833174 7.081989 33 H 5.738240 7.638305 7.222411 11.280767 8.078420 34 H 2.456342 4.208234 3.193653 7.119458 3.801508 35 H 2.118839 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584516 2.162161 38 H 6.867993 5.073088 4.649780 2.672766 3.408477 39 H 6.186011 5.882181 4.633842 2.675366 3.408082 40 H 3.779263 4.031208 2.684854 4.595677 2.150788 41 H 4.893435 7.143097 6.287793 9.791648 6.922748 42 H 7.643646 10.057945 9.637377 13.955940 10.631110 43 H 6.516694 8.774820 8.669028 13.644164 9.878811 44 H 3.395143 5.153356 5.022543 9.905035 6.144477 45 H 2.546479 3.916773 3.536380 8.150701 4.488628 46 H 2.767612 4.804081 4.193183 8.574670 5.087832 47 H 2.691685 4.484091 4.393338 9.424740 5.576526 48 H 3.436137 5.708153 5.405108 10.243395 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401296 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045120 9.089728 9.051081 7.944778 6.731782 27 C 8.715133 9.626726 9.389014 8.169870 7.082035 28 C 10.098540 11.010791 10.749382 9.508554 8.444391 29 C 10.856261 11.868244 11.733487 10.547292 9.401778 30 C 10.335017 11.446575 11.474317 10.382476 9.148617 31 C 8.979817 10.114773 10.203111 9.163158 7.898198 32 H 7.841763 8.290637 8.035546 7.286108 6.779537 33 H 9.094814 10.055929 10.113131 9.207975 8.153784 34 H 5.126620 6.019094 5.867300 4.751583 3.563650 35 H 6.803731 8.074423 8.405834 7.547955 6.172327 36 H 2.933481 4.253048 5.274653 5.284437 4.287797 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407482 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144221 1.084207 41 H 8.269425 9.066396 8.697494 7.426878 6.440314 42 H 11.933856 12.934978 12.771602 11.564913 10.440990 43 H 11.062536 12.226334 12.337346 11.291462 10.024935 44 H 7.106631 8.266942 8.584627 7.808201 6.570900 45 H 5.425556 6.531669 6.839298 6.122505 4.929085 46 H 6.445979 7.431448 7.308694 6.148413 4.918920 47 H 6.776866 7.930190 8.081769 7.112751 5.802166 48 H 7.834088 8.936218 8.936429 7.821875 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665724 6.508013 7.280135 7.282972 33 H 3.139215 3.621657 4.036800 4.063077 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040593 4.998669 5.053841 4.100497 36 H 7.302252 8.319307 9.606204 10.030534 9.211745 37 H 8.342868 9.153818 10.523858 11.167546 10.521948 38 H 10.066855 10.649179 12.035358 12.863324 12.395620 39 H 8.171931 8.212975 9.498138 10.629537 10.606134 40 H 5.914443 6.148818 7.488502 8.494844 8.333484 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461930 4.492440 5.717571 6.137523 5.430521 46 H 3.323271 3.655700 4.738556 5.443714 5.226128 47 H 4.009955 4.730027 5.643918 5.965030 5.411111 48 H 2.667389 3.193267 3.931818 4.240539 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951182 4.913304 0.000000 35 H 2.828816 7.122951 4.811888 3.496324 0.000000 36 H 7.851828 8.679524 8.565702 5.249570 5.203898 37 H 9.143889 8.289871 9.273550 5.652616 6.815305 38 H 11.048039 9.038283 10.897399 7.041288 8.943655 39 H 9.463345 7.351745 9.479893 5.038546 8.087416 40 H 7.142111 6.430564 7.563383 2.781918 5.629957 41 H 3.369128 5.308149 4.159713 3.167092 4.521330 42 H 3.390762 8.069723 4.830282 6.932728 6.061381 43 H 2.135737 8.075737 4.155197 6.558952 4.571772 44 H 2.797205 5.152399 2.705775 3.635796 2.575768 45 H 4.102273 4.582243 3.800279 2.549823 3.015036 46 H 4.249169 7.395446 6.230513 2.672550 3.062344 47 H 4.431903 8.581355 6.845221 3.908531 2.517633 48 H 3.069278 7.893227 5.738727 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.715540 2.459456 0.000000 39 H 6.298274 4.957898 4.302202 0.000000 40 H 4.757938 4.298369 4.957754 2.475320 0.000000 41 H 8.220109 8.819062 10.110469 7.368332 5.462794 42 H 11.093416 12.250844 13.935297 11.606028 9.513834 43 H 9.719741 11.165993 13.144027 11.567571 9.251570 44 H 6.045242 7.113539 9.073838 8.325082 6.127984 45 H 4.822886 5.519152 7.348672 6.698190 4.618218 46 H 5.815413 6.883754 8.458288 6.373324 4.036058 47 H 5.374415 6.967093 8.861970 7.529189 5.141330 48 H 6.704215 8.114516 9.926684 8.087042 5.700438 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518986 0.000000 45 H 4.568348 7.196539 6.079199 1.773519 0.000000 46 H 3.496667 6.399382 6.061015 4.768276 4.400703 47 H 4.899457 6.879767 5.990692 4.923654 4.818292 48 H 3.557219 5.138037 4.550295 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819849702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000016 0.000013 -0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3150 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 310. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 1644. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 -0.000000978 -0.000000880 2 9 -0.000000022 -0.000000192 -0.000000146 3 9 0.000000915 0.000001285 0.000000570 4 8 0.000000190 0.000000266 0.000000217 5 7 -0.000000639 0.000000098 0.000000716 6 7 -0.000000769 0.000000451 0.000000525 7 7 -0.000000596 0.000000780 0.000001144 8 7 -0.000000166 -0.000000299 -0.000000372 9 7 -0.000000304 -0.000000095 0.000000120 10 6 -0.000000832 0.000000620 0.000001024 11 6 -0.000000719 0.000000354 0.000000793 12 6 -0.000000358 -0.000000037 0.000000186 13 6 0.000000117 0.000000110 0.000000029 14 6 0.000000249 -0.000000261 -0.000000336 15 6 0.000000750 -0.000000187 -0.000000561 16 6 0.000000264 -0.000000568 -0.000000399 17 6 -0.000000150 -0.000000936 -0.000000635 18 6 0.000000020 -0.000000625 -0.000000608 19 6 -0.000000501 -0.000000035 -0.000000171 20 6 -0.000000141 -0.000000486 -0.000000436 21 6 -0.000000425 -0.000000863 -0.000000338 22 6 -0.000000284 -0.000000724 -0.000000287 23 6 -0.000000201 -0.000000309 -0.000000115 24 6 -0.000000046 -0.000000031 0.000000094 25 6 0.000000179 -0.000000114 -0.000000078 26 6 0.000000359 0.000000277 0.000000125 27 6 0.000000542 0.000000703 0.000000269 28 6 0.000000727 0.000000899 0.000000366 29 6 0.000000692 0.000000736 0.000000269 30 6 0.000000415 0.000000390 0.000000034 31 6 0.000000244 0.000000145 0.000000042 32 1 -0.000000974 0.000000799 0.000001213 33 1 -0.000000610 0.000000454 0.000000638 34 1 0.000000194 0.000000212 0.000000007 35 1 0.000000194 -0.000000398 -0.000000464 36 1 -0.000000440 -0.000001239 -0.000000751 37 1 -0.000000690 -0.000001016 -0.000000507 38 1 -0.000000702 -0.000000835 -0.000000378 39 1 0.000000130 0.000000284 0.000000120 40 1 0.000000253 0.000000046 -0.000000071 41 1 0.000000583 0.000000841 0.000000358 42 1 0.000000789 0.000000932 0.000000348 43 1 0.000000338 0.000000253 0.000000005 44 1 -0.000000486 -0.000000227 0.000000098 45 1 -0.000000516 -0.000000220 0.000000031 46 1 0.000000842 0.000000091 -0.000000471 47 1 0.000000883 -0.000000371 -0.000000824 48 1 0.000000904 0.000000018 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000045 Search for a local minimum. Step number 127 out of a maximum of 270 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 127 DE= -2.82D-11 DEPred=-2.94D-11 R= 9.58D-01 Trust test= 9.58D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.61152681D-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= 2.47670431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001634 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 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0.01108 -0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.760229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975963 6.687833 2 9 0 -2.023074 10.801311 2.789514 3 9 0 2.366678 9.389051 -0.064357 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114472 11.198076 5.101789 6 7 0 2.091494 10.926232 5.993001 7 7 0 2.730208 12.591039 4.598076 8 7 0 -0.482872 7.381290 6.490172 9 7 0 3.758079 4.204121 11.986494 10 6 0 3.034040 11.786229 5.648969 11 6 0 1.514400 12.187879 4.279504 12 6 0 -0.113715 10.439112 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334937 4.370521 15 6 0 -1.352038 7.106940 3.450613 16 6 0 -1.466692 7.890383 5.802418 17 6 0 -2.180347 7.281630 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978132 4.688864 11.273375 20 6 0 0.127339 6.443667 8.683990 21 6 0 -0.105082 6.381597 10.065754 22 6 0 0.823502 5.805746 10.917168 23 6 0 2.016631 5.283163 10.397747 24 6 0 2.264233 5.348884 9.020067 25 6 0 1.326470 5.924108 8.176600 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174312 9.306645 1.956444 28 6 0 1.280405 9.737407 0.642399 29 6 0 0.304994 10.513590 0.034950 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973741 11.838086 6.182009 33 1 0 0.894727 12.578360 3.484234 34 1 0 0.938636 8.021951 5.322106 35 1 0 -2.212218 8.961757 4.133340 36 1 0 -2.730398 7.073626 8.954854 37 1 0 -1.012230 6.804155 10.485760 38 1 0 0.637303 5.764850 11.985029 39 1 0 3.188315 4.946605 8.618762 40 1 0 1.513934 5.969518 7.109688 41 1 0 1.956505 8.704829 2.401816 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610089 11.470835 0.359340 44 1 0 -0.937209 11.094420 4.812066 45 1 0 -0.271817 10.114798 6.132280 46 1 0 -0.462535 6.499242 3.630765 47 1 0 -2.238535 6.494186 3.634457 48 1 0 -1.357614 7.412361 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789462 0.000000 5 N 5.432454 3.917682 5.615127 2.836731 0.000000 6 N 5.892386 5.216091 6.255416 3.095425 1.350085 7 N 7.619856 5.391449 5.667730 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364283 9 N 9.351798 12.709410 13.192517 9.045845 10.163820 10 C 7.179454 5.892449 6.231688 4.054997 2.080883 11 C 6.601097 4.081221 5.237265 3.779112 1.347518 12 C 4.085582 3.020716 5.826395 2.423343 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718246 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994583 5.905705 18 C 2.544209 6.351225 8.793632 4.094435 5.323417 19 C 8.192199 11.590944 12.288604 8.010113 9.161416 20 C 3.984201 7.639253 9.498605 4.775618 6.034152 21 C 4.702319 8.726754 10.852350 6.096171 7.023298 22 C 6.076495 9.955774 11.653985 6.985396 7.936027 23 C 6.767348 10.230073 11.244397 6.794668 7.990448 24 C 6.296805 9.323614 9.942847 5.638567 7.133576 25 C 4.981337 8.001703 9.000068 4.499708 6.108530 26 C 5.261461 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695450 29 C 7.833949 3.618052 2.350530 4.942726 5.176546 30 C 6.917095 2.344368 3.608288 4.794485 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954258 6.967476 6.899094 4.785024 3.122805 33 H 6.805589 3.486274 4.993078 4.257191 2.137746 34 H 4.132655 4.786501 5.737791 0.975652 3.188609 35 H 2.838792 2.285958 6.226517 3.355553 4.123819 36 H 2.450925 7.239293 10.615439 6.058723 6.829365 37 H 4.426879 8.731052 11.375573 6.594114 7.267499 38 H 6.775035 10.816702 12.700916 8.005887 8.782177 39 H 7.122249 9.768126 9.788103 5.827894 7.466646 40 H 4.922785 7.383804 7.992953 3.651868 5.615073 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146332 43 H 7.354619 2.554323 4.508660 5.764023 5.476172 44 H 4.164284 2.314246 6.132166 3.359784 2.074627 45 H 3.481086 3.835660 6.773970 2.735912 2.038921 46 H 4.215623 4.653040 5.478081 2.613222 5.170097 47 H 3.470090 4.394506 6.577952 3.936961 5.960059 48 H 4.611228 3.475402 4.884447 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406668 0.000000 9 N 9.158944 11.224333 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908421 0.000000 11 C 2.204736 1.319930 5.655036 11.321316 2.084722 12 C 2.427756 3.601762 3.378372 10.062867 3.467303 13 C 3.305711 4.411514 2.978562 10.030038 4.294135 14 C 4.601689 5.898796 2.479989 10.056640 5.722393 15 C 5.736605 6.932297 3.173269 10.363442 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979694 8.013030 2.306442 7.761696 7.296498 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220295 10.347244 6.488971 1.162684 9.055918 20 C 5.585044 7.826864 2.462587 5.394847 6.797296 21 C 6.485828 8.745944 3.731876 4.832666 7.653242 22 C 7.216274 9.466080 4.877218 3.510043 8.270827 23 C 7.159024 9.356839 5.091051 2.592507 8.116395 24 C 6.348212 8.498233 4.251780 3.513082 7.307278 25 C 5.511317 7.695732 2.870739 4.835946 6.608266 26 C 4.061641 4.396077 4.436533 11.371207 4.692274 27 C 4.445006 4.492915 5.196915 11.546147 4.820962 28 C 5.540768 5.088470 6.546516 12.862528 5.686708 29 C 6.233797 5.569522 7.218165 13.948928 6.370598 30 C 5.967479 5.487224 6.696535 13.814742 6.273238 31 C 4.950141 4.922774 5.370146 12.591622 5.485172 32 H 2.100013 2.149920 6.310261 9.592496 1.081600 33 H 3.233525 2.147043 6.159787 12.272534 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320572 35 H 5.083251 6.149410 3.323127 10.952241 6.148007 36 H 6.845860 8.901774 3.349730 7.715260 8.146548 37 H 6.841747 9.064143 4.071613 5.636331 8.036660 38 H 8.041079 10.273470 5.836191 3.489287 9.063499 39 H 6.622203 8.649459 4.892463 3.495359 7.458144 40 H 5.113666 7.185545 2.522724 5.651199 6.186966 41 H 4.224863 4.530431 4.941353 10.740954 4.604358 42 H 7.184549 6.300255 8.291609 14.951848 7.201572 43 H 6.762873 6.169273 7.455340 14.724574 7.046105 44 H 3.255140 3.966814 4.099975 10.999744 4.117017 45 H 2.502611 4.183026 2.764904 9.243808 3.735767 46 H 5.630405 6.945451 2.992428 9.638432 6.652174 47 H 6.629850 7.923925 3.467623 10.533770 7.737185 48 H 6.094499 6.953718 4.181368 11.328562 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206081 4.787695 4.820753 3.915364 4.675146 18 C 6.660400 4.388099 4.276859 3.672042 4.348347 19 C 10.358183 8.983872 8.944992 8.925041 9.262455 20 C 7.370170 5.371395 5.292236 4.935459 5.478752 21 C 8.355615 6.411062 6.535329 6.147796 6.770606 22 C 9.234043 7.494125 7.604138 7.346405 7.885146 23 C 9.239060 7.691973 7.643401 7.547167 7.933270 24 C 8.355061 6.849512 6.613088 6.601599 6.869280 25 C 7.379533 5.649086 5.356438 5.239246 5.559537 26 C 3.316251 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582795 2.533334 3.623906 3.667926 28 C 4.391822 4.724888 3.809145 4.772099 4.662100 29 C 4.720397 5.084929 4.352897 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424035 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865433 3.577863 4.880653 5.914856 34 H 4.332837 2.645473 1.924004 2.496190 3.096275 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126056 5.746088 5.880043 4.951644 5.674298 37 H 8.595694 6.557776 6.822900 6.312844 7.049854 38 H 10.069743 8.353920 8.565220 8.278070 8.865379 39 H 8.606230 7.310144 6.957004 7.078424 7.210521 40 H 6.832127 5.163049 4.640598 4.613826 4.785014 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553792 6.132876 5.436723 6.177139 6.065357 43 H 5.064018 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233868 45 H 3.304695 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714995 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469685 4.232171 0.000000 21 C 4.722970 3.030871 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314055 6.775110 27 C 4.875676 7.243432 6.564562 10.553808 7.385978 28 C 6.130566 8.535670 7.917332 11.890656 8.766154 29 C 6.579041 8.991058 8.560670 12.937360 9.560424 30 C 5.872798 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854911 6.616140 11.508982 7.774887 32 H 6.732516 7.881484 6.995811 8.833155 7.081982 33 H 5.738242 7.638309 7.222410 11.280755 8.078416 34 H 2.456342 4.208234 3.193652 7.119453 3.801506 35 H 2.118838 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606810 2.938856 37 H 4.829090 2.744598 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675365 3.408082 40 H 3.779261 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643646 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878809 44 H 3.395145 5.153361 5.022543 9.905027 6.144474 45 H 2.546480 3.916778 3.536379 8.150692 4.488625 46 H 2.767613 4.804082 4.193188 8.574680 5.087840 47 H 2.691684 4.484087 4.393339 9.424748 5.576530 48 H 3.436137 5.708152 5.405111 10.243403 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045127 9.089732 9.051077 7.944766 6.731770 27 C 8.715139 9.626730 9.389010 8.169858 7.082023 28 C 10.098546 11.010795 10.749378 9.508542 8.444380 29 C 10.856267 11.868248 11.733483 10.547281 9.401766 30 C 10.335024 11.446579 11.474313 10.382465 9.148606 31 C 8.979824 10.114777 10.203107 9.163147 7.898186 32 H 7.841782 8.290649 8.035530 7.286065 6.779497 33 H 9.094828 10.055938 10.113122 9.207949 8.153758 34 H 5.126626 6.019098 5.867296 4.751570 3.563635 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933477 4.253046 5.274655 5.284442 4.287803 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269431 9.066400 8.697490 7.426865 6.440301 42 H 11.933862 12.934982 12.771598 11.564902 10.440979 43 H 11.062543 12.226338 12.337342 11.291451 10.024925 44 H 7.106642 8.266949 8.584621 7.808181 6.570880 45 H 5.425569 6.531677 6.839291 6.122484 4.929062 46 H 6.445982 7.431453 7.308704 6.148428 4.918936 47 H 6.776863 7.930189 8.081777 7.112766 5.802182 48 H 7.834090 8.936221 8.936436 7.821886 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282971 33 H 3.139219 3.621662 4.036805 4.063080 3.627602 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342883 9.153832 10.523872 11.167560 10.521963 38 H 10.066864 10.649188 12.035366 12.863333 12.395629 39 H 8.171911 8.212955 9.498119 10.629519 10.606116 40 H 5.914421 6.148795 7.488481 8.494824 8.333465 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655698 4.738553 5.443710 5.226123 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951179 4.913305 0.000000 35 H 2.828817 7.122949 4.811888 3.496324 0.000000 36 H 7.851830 8.679530 8.565706 5.249570 5.203898 37 H 9.143904 8.289912 9.273580 5.652630 6.815311 38 H 11.048048 9.038311 10.897417 7.041296 8.943658 39 H 9.463327 7.351678 9.479852 5.038526 8.087411 40 H 7.142091 6.430500 7.563341 2.781888 5.629952 41 H 3.369128 5.308144 4.159717 3.167093 4.521331 42 H 3.390762 8.069720 4.830285 6.932728 6.061383 43 H 2.135737 8.075736 4.155200 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575766 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249165 7.395447 6.230515 2.672557 3.062344 47 H 4.431902 8.581355 6.845223 3.908535 2.517634 48 H 3.069275 7.893229 5.738731 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316978 0.000000 38 H 4.715534 2.459456 0.000000 39 H 6.298280 4.957897 4.302202 0.000000 40 H 4.757946 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819076 10.110477 7.368312 5.462770 42 H 11.093417 12.250858 13.935306 11.606010 9.513815 43 H 9.719743 11.166007 13.144036 11.567554 9.251552 44 H 6.045246 7.113565 9.073853 8.325053 6.127952 45 H 4.822891 5.519181 7.348688 6.698158 4.618180 46 H 5.815414 6.883755 8.458292 6.373342 4.036080 47 H 5.374411 6.967083 8.861965 7.529210 5.141356 48 H 6.704213 8.114516 9.926686 8.087055 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496668 6.399378 6.061010 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923654 4.818292 48 H 3.557226 5.138037 4.550291 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822813107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000006 -0.000006 0.000008 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 -0.000001011 -0.000000749 2 9 0.000000030 -0.000000210 -0.000000204 3 9 0.000000966 0.000001264 0.000000533 4 8 0.000000241 0.000000343 0.000000098 5 7 -0.000000505 0.000000381 0.000000385 6 7 -0.000000630 0.000000266 0.000000865 7 7 -0.000001012 0.000000636 0.000000999 8 7 0.000000168 -0.000000334 -0.000000439 9 7 -0.000000358 -0.000000060 0.000000074 10 6 -0.000000841 0.000000630 0.000001038 11 6 -0.000000577 0.000000561 0.000000725 12 6 -0.000000450 -0.000000115 0.000000179 13 6 0.000000124 0.000000049 0.000000005 14 6 0.000000240 -0.000000317 -0.000000346 15 6 0.000000757 -0.000000078 -0.000000548 16 6 -0.000000034 -0.000000389 -0.000000513 17 6 -0.000000411 -0.000000927 -0.000000695 18 6 -0.000000203 -0.000000626 -0.000000382 19 6 -0.000000264 -0.000000185 0.000000027 20 6 -0.000000151 -0.000000528 -0.000000262 21 6 -0.000000473 -0.000000738 -0.000000295 22 6 -0.000000426 -0.000000668 -0.000000320 23 6 -0.000000247 -0.000000290 -0.000000079 24 6 0.000000044 -0.000000053 0.000000044 25 6 0.000000139 -0.000000181 -0.000000202 26 6 0.000000270 0.000000356 0.000000086 27 6 0.000000559 0.000000693 0.000000276 28 6 0.000000705 0.000000915 0.000000380 29 6 0.000000617 0.000000771 0.000000280 30 6 0.000000414 0.000000366 0.000000122 31 6 0.000000230 0.000000202 -0.000000021 32 1 -0.000000942 0.000000776 0.000001242 33 1 -0.000000536 0.000000375 0.000000739 34 1 0.000000133 0.000000159 0.000000098 35 1 0.000000193 -0.000000435 -0.000000470 36 1 -0.000000345 -0.000001240 -0.000000879 37 1 -0.000000622 -0.000001023 -0.000000540 38 1 -0.000000706 -0.000000824 -0.000000323 39 1 0.000000219 0.000000235 0.000000070 40 1 0.000000269 0.000000057 -0.000000173 41 1 0.000000607 0.000000815 0.000000371 42 1 0.000000790 0.000000926 0.000000345 43 1 0.000000363 0.000000233 0.000000010 44 1 -0.000000483 -0.000000219 0.000000088 45 1 -0.000000533 -0.000000248 0.000000145 46 1 0.000000896 0.000000046 -0.000000450 47 1 0.000000884 -0.000000367 -0.000000824 48 1 0.000000911 0.000000013 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000032 Search for a local minimum. Step number 128 out of a maximum of 270 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 128 DE= -1.09D-11 DEPred=-4.76D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.10056011D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001695 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.775686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961552 7.975972 6.687836 2 9 0 -2.023077 10.801305 2.789510 3 9 0 2.366685 9.389059 -0.064352 4 8 0 1.086730 8.436997 4.451646 5 7 0 1.114464 11.198083 5.101789 6 7 0 2.091486 10.926246 5.993003 7 7 0 2.730194 12.591053 4.598075 8 7 0 -0.482870 7.381287 6.490170 9 7 0 3.758072 4.204101 11.986491 10 6 0 3.034028 11.786246 5.648971 11 6 0 1.514388 12.187886 4.279503 12 6 0 -0.113719 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347731 8.334934 4.370520 15 6 0 -1.352028 7.106936 3.450614 16 6 0 -1.466690 7.890382 5.802418 17 6 0 -2.180342 7.281639 8.048482 18 6 0 -0.859626 7.036330 7.770413 19 6 0 2.978127 4.688849 11.273372 20 6 0 0.127340 6.443665 8.683990 21 6 0 -0.105068 6.381620 10.065757 22 6 0 0.823514 5.805765 10.917171 23 6 0 2.016628 5.283153 10.397745 24 6 0 2.264218 5.348848 9.020062 25 6 0 1.326457 5.924077 8.176595 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174316 9.306649 1.956447 28 6 0 1.280411 9.737411 0.642402 29 6 0 0.304997 10.513590 0.034951 30 6 0 -0.814914 10.866131 0.781475 31 6 0 -0.918333 10.434427 2.093901 32 1 0 3.973728 11.838109 6.182011 33 1 0 0.894715 12.578363 3.484231 34 1 0 0.938638 8.021954 5.322108 35 1 0 -2.212216 8.961751 4.133336 36 1 0 -2.730392 7.073638 8.954858 37 1 0 -1.012204 6.804202 10.485765 38 1 0 0.637325 5.764888 11.985034 39 1 0 3.188288 4.946547 8.618753 40 1 0 1.513911 5.969469 7.109681 41 1 0 1.956511 8.704836 2.401820 42 1 0 0.423446 10.832039 -0.994593 43 1 0 -1.610089 11.470829 0.359336 44 1 0 -0.937217 11.094417 4.812066 45 1 0 -0.271820 10.114800 6.132280 46 1 0 -0.462524 6.499240 3.630770 47 1 0 -2.238524 6.494179 3.634457 48 1 0 -1.357602 7.412354 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905118 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432444 3.917681 5.615126 2.836732 0.000000 6 N 5.892377 5.216091 6.255416 3.095428 1.350085 7 N 7.619846 5.391446 5.667728 4.469742 2.191957 8 N 2.556675 5.269122 7.423805 2.780963 4.364288 9 N 9.351797 12.709415 13.192519 9.045848 10.163836 10 C 7.179444 5.892447 6.231686 4.055000 2.080882 11 C 6.601086 4.081218 5.237263 3.779113 1.347518 12 C 4.085571 3.020717 5.826395 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718252 3.812575 5.602848 2.952739 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330053 9.535972 4.994582 5.905699 18 C 2.544208 6.351225 8.793632 4.094434 5.323418 19 C 8.192198 11.590948 12.288606 8.010116 9.161431 20 C 3.984200 7.639255 9.498605 4.775619 6.034158 21 C 4.702320 8.726748 10.852343 6.096163 7.023286 22 C 6.076496 9.955771 11.653979 6.985391 7.936020 23 C 6.767347 10.230077 11.244398 6.794671 7.990460 24 C 6.296804 9.323624 9.942856 5.638579 7.133607 25 C 4.981336 8.001713 9.000077 4.499721 6.108561 26 C 5.261458 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942726 5.176544 30 C 6.917092 2.344368 3.608288 4.794485 4.743184 31 C 5.596694 1.356071 4.067210 3.683607 3.709828 32 H 7.954249 6.967474 6.899093 4.785027 3.122804 33 H 6.805577 3.486270 4.993076 4.257191 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239290 10.615439 6.058721 6.829357 37 H 4.426881 8.731039 11.375559 6.594099 7.267469 38 H 6.775036 10.816695 12.700906 8.005877 8.782160 39 H 7.122247 9.768142 9.788118 5.827913 7.466692 40 H 4.922782 7.383820 7.992970 3.651894 5.615122 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867641 4.506202 2.593014 5.986459 6.146330 43 H 7.354616 2.554323 4.508660 5.764023 5.476170 44 H 4.164271 2.314247 6.132167 3.359784 2.074627 45 H 3.481075 3.835662 6.773970 2.735912 2.038921 46 H 4.215630 4.653042 5.478084 2.613222 5.170097 47 H 3.470101 4.394506 6.577954 3.936960 5.960059 48 H 4.611234 3.475404 4.884447 3.350818 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406674 0.000000 9 N 9.158965 11.224356 7.634765 0.000000 10 C 1.321493 1.358091 5.699110 9.908447 0.000000 11 C 2.204736 1.319930 5.655041 11.321334 2.084722 12 C 2.427756 3.601762 3.378375 10.062877 3.467303 13 C 3.305712 4.411514 2.978563 10.030042 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722395 15 C 5.736607 6.932297 3.173265 10.363434 6.779838 16 C 4.681176 6.415651 1.303872 8.895480 5.954642 17 C 5.979688 8.013024 2.306443 7.761696 7.296492 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220314 10.347265 6.488971 1.162684 9.055941 20 C 5.585052 7.826872 2.462587 5.394847 6.797304 21 C 6.485815 8.745931 3.731874 4.832666 7.653228 22 C 7.216267 9.466073 4.877216 3.510043 8.270820 23 C 7.159041 9.356856 5.091051 2.592506 8.116415 24 C 6.348251 8.498272 4.251782 3.513082 7.307322 25 C 5.511355 7.695768 2.870741 4.835946 6.608306 26 C 4.061641 4.396075 4.436534 11.371211 4.692274 27 C 4.445006 4.492913 5.196916 11.546150 4.820961 28 C 5.540767 5.088467 6.546516 12.862530 5.686707 29 C 6.233795 5.569518 7.218166 13.948931 6.370595 30 C 5.967478 5.487220 6.696536 13.814746 6.273235 31 C 4.950140 4.922771 5.370147 12.591626 5.485170 32 H 2.100013 2.149920 6.310269 9.592526 1.081600 33 H 3.233526 2.147043 6.159790 12.272551 3.144870 34 H 3.195945 4.960903 1.948207 8.181638 4.320578 35 H 5.083252 6.149409 3.323127 10.952242 6.148008 36 H 6.845852 8.901766 3.349730 7.715258 8.146540 37 H 6.841714 9.064109 4.071609 5.636332 8.036625 38 H 8.041059 10.273450 5.836189 3.489287 9.063478 39 H 6.622261 8.649519 4.892466 3.495359 7.458210 40 H 5.113727 7.185603 2.522728 5.651199 6.187029 41 H 4.224863 4.530431 4.941353 10.740957 4.604359 42 H 7.184548 6.300251 8.291610 14.951851 7.201569 43 H 6.762871 6.169268 7.455341 14.724578 7.046102 44 H 3.255140 3.966814 4.099976 10.999753 4.117016 45 H 2.502610 4.183026 2.764909 9.243818 3.735767 46 H 5.630407 6.945452 2.992423 9.638422 6.652176 47 H 6.629852 7.923925 3.467619 10.533759 7.737186 48 H 6.094500 6.953717 4.181364 11.328554 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523793 1.504031 2.481515 17 C 7.206074 4.787688 4.820750 3.915364 4.675149 18 C 6.660400 4.388098 4.276858 3.672042 4.348346 19 C 10.358200 8.983881 8.944995 8.925040 9.262447 20 C 7.370176 5.371398 5.292237 4.935458 5.478748 21 C 8.355603 6.411051 6.535322 6.147793 6.770606 22 C 9.234036 7.494118 7.604133 7.346403 7.885144 23 C 9.239074 7.691980 7.643404 7.547167 7.933263 24 C 8.355094 6.849533 6.613100 6.601600 6.869269 25 C 7.379563 5.649107 5.356450 5.239248 5.559527 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667927 28 C 4.391819 4.724888 3.809145 4.772100 4.662101 29 C 4.720393 5.084929 4.352898 5.125936 5.100763 30 C 4.405551 4.397897 3.851229 4.424036 4.641588 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623568 7.629430 33 H 1.081168 2.865433 3.577862 4.880651 5.914854 34 H 4.332841 2.645475 1.924004 2.496189 3.096272 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126048 5.746080 5.880040 4.951644 5.674302 37 H 8.595663 6.557751 6.822884 6.312839 7.049857 38 H 10.069725 8.353905 8.565211 8.278067 8.865379 39 H 8.606279 7.310175 6.957022 7.078426 7.210507 40 H 6.832176 5.163084 4.640620 4.613830 4.784999 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553788 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718857 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314059 6.775111 27 C 4.875677 7.243431 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917332 11.890658 8.766155 29 C 6.579041 8.991057 8.560670 12.937362 9.560425 30 C 5.872798 8.217199 7.969606 12.752485 9.104712 31 C 4.530558 6.854909 6.616139 11.508986 7.774888 32 H 6.732517 7.881479 6.995814 8.833182 7.081993 33 H 5.738239 7.638301 7.222410 11.280770 8.078420 34 H 2.456341 4.208233 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829087 2.744602 2.729523 4.584515 2.162161 38 H 6.867994 5.073088 4.649780 2.672765 3.408477 39 H 6.186011 5.882182 4.633841 2.675365 3.408082 40 H 3.779263 4.031209 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791644 6.922746 42 H 7.643646 10.057946 9.637377 13.955937 10.631109 43 H 6.516694 8.774820 8.669028 13.644162 9.878810 44 H 3.395141 5.153351 5.022541 9.905035 6.144475 45 H 2.546479 3.916770 3.536378 8.150701 4.488628 46 H 2.767613 4.804085 4.193185 8.574670 5.087835 47 H 2.691685 4.484093 4.393338 9.424738 5.576526 48 H 3.436137 5.708155 5.405109 10.243395 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045120 9.089727 9.051079 7.944777 6.731780 27 C 8.715132 9.626725 9.389012 8.169868 7.082033 28 C 10.098539 11.010789 10.749380 9.508552 8.444389 29 C 10.856261 11.868243 11.733485 10.547290 9.401775 30 C 10.335018 11.446575 11.474316 10.382474 9.148615 31 C 8.979817 10.114773 10.203110 9.163157 7.898196 32 H 7.841768 8.290643 8.035553 7.286114 6.779541 33 H 9.094815 10.055931 10.113133 9.207978 8.153785 34 H 5.126619 6.019092 5.867298 4.751581 3.563648 35 H 6.803732 8.074424 8.405834 7.547955 6.172327 36 H 2.933481 4.253049 5.274653 5.284438 4.287799 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269423 9.066394 8.697491 7.426875 6.440312 42 H 11.933855 12.934976 12.771600 11.564910 10.440988 43 H 11.062537 12.226334 12.337345 11.291460 10.024934 44 H 7.106631 8.266942 8.584627 7.808200 6.570898 45 H 5.425557 6.531670 6.839298 6.122505 4.929084 46 H 6.445981 7.431450 7.308695 6.148414 4.918922 47 H 6.776866 7.930190 8.081768 7.112750 5.802166 48 H 7.834089 8.936219 8.936429 7.821876 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508008 7.280129 7.282968 33 H 3.139216 3.621659 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302251 8.319306 9.606204 10.030534 9.211745 37 H 8.342869 9.153818 10.523858 11.167547 10.521950 38 H 10.066855 10.649178 12.035356 12.863324 12.395620 39 H 8.171928 8.212972 9.498134 10.629534 10.606131 40 H 5.914440 6.148815 7.488499 8.494841 8.333481 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492439 5.717570 6.137522 5.430522 46 H 3.323270 3.655700 4.738556 5.443712 5.226125 47 H 4.009957 4.730030 5.643921 5.965033 5.411112 48 H 2.667390 3.193272 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951186 4.913307 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851828 8.679522 8.565697 5.249568 5.203898 37 H 9.143890 8.289876 9.273551 5.652615 6.815307 38 H 11.048039 9.038289 10.897401 7.041286 8.943656 39 H 9.463343 7.351752 9.479896 5.038544 8.087415 40 H 7.142108 6.430568 7.563384 2.781915 5.629956 41 H 3.369128 5.308145 4.159716 3.167092 4.521331 42 H 3.390762 8.069717 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549822 3.015035 46 H 4.249167 7.395450 6.230514 2.672553 3.062344 47 H 4.431903 8.581357 6.845221 3.908532 2.517634 48 H 3.069277 7.893230 5.738728 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.715539 2.459456 0.000000 39 H 6.298275 4.957898 4.302202 0.000000 40 H 4.757939 4.298369 4.957753 2.475319 0.000000 41 H 8.220108 8.819061 10.110466 7.368329 5.462791 42 H 11.093416 12.250845 13.935297 11.606025 9.513831 43 H 9.719741 11.165995 13.144028 11.567569 9.251567 44 H 6.045236 7.113539 9.073838 8.325081 6.127982 45 H 4.822882 5.519153 7.348673 6.698189 4.618216 46 H 5.815418 6.883757 8.458290 6.373325 4.036060 47 H 5.374419 6.967094 8.861969 7.529188 5.141330 48 H 6.704217 8.114518 9.926685 8.087043 5.700439 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400704 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820808426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000006 0.000006 -0.000008 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2525 515. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 -0.000000972 -0.000000766 2 9 -0.000000005 -0.000000188 -0.000000150 3 9 0.000000940 0.000001269 0.000000555 4 8 0.000000243 0.000000313 0.000000151 5 7 -0.000000654 0.000000194 0.000000595 6 7 -0.000000701 0.000000381 0.000000648 7 7 -0.000000749 0.000000738 0.000001100 8 7 0.000000054 -0.000000350 -0.000000287 9 7 -0.000000308 -0.000000085 0.000000114 10 6 -0.000000806 0.000000641 0.000001015 11 6 -0.000000635 0.000000405 0.000000775 12 6 -0.000000386 -0.000000028 0.000000162 13 6 0.000000090 0.000000066 0.000000034 14 6 0.000000291 -0.000000222 -0.000000404 15 6 0.000000755 -0.000000132 -0.000000553 16 6 0.000000109 -0.000000527 -0.000000425 17 6 -0.000000153 -0.000000992 -0.000000742 18 6 -0.000000109 -0.000000625 -0.000000439 19 6 -0.000000153 -0.000000260 0.000000142 20 6 -0.000000182 -0.000000482 -0.000000390 21 6 -0.000000458 -0.000000749 -0.000000452 22 6 -0.000000610 -0.000000603 -0.000000236 23 6 -0.000000270 -0.000000261 -0.000000147 24 6 0.000000035 -0.000000003 -0.000000172 25 6 0.000000003 -0.000000100 -0.000000170 26 6 0.000000306 0.000000306 0.000000105 27 6 0.000000542 0.000000695 0.000000291 28 6 0.000000707 0.000000916 0.000000349 29 6 0.000000673 0.000000739 0.000000275 30 6 0.000000413 0.000000385 0.000000075 31 6 0.000000239 0.000000154 0.000000000 32 1 -0.000000959 0.000000784 0.000001224 33 1 -0.000000582 0.000000426 0.000000677 34 1 0.000000161 0.000000166 0.000000049 35 1 0.000000168 -0.000000423 -0.000000474 36 1 -0.000000392 -0.000001231 -0.000000838 37 1 -0.000000640 -0.000001061 -0.000000520 38 1 -0.000000696 -0.000000866 -0.000000296 39 1 0.000000240 0.000000257 0.000000100 40 1 0.000000287 0.000000065 -0.000000078 41 1 0.000000591 0.000000823 0.000000364 42 1 0.000000790 0.000000930 0.000000343 43 1 0.000000347 0.000000250 0.000000008 44 1 -0.000000501 -0.000000217 0.000000097 45 1 -0.000000524 -0.000000243 0.000000070 46 1 0.000000879 0.000000067 -0.000000447 47 1 0.000000874 -0.000000374 -0.000000823 48 1 0.000000909 0.000000024 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000032 Search for a local minimum. Step number 129 out of a maximum of 270 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 129 DE= 1.64D-11 DEPred=-3.78D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.16112279D-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= 2.47670433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003006 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.115540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975955 6.687831 2 9 0 -2.023071 10.801317 2.789517 3 9 0 2.366672 9.389044 -0.064360 4 8 0 1.086725 8.436989 4.451641 5 7 0 1.114478 11.198073 5.101788 6 7 0 2.091502 10.926226 5.992997 7 7 0 2.730217 12.591032 4.598071 8 7 0 -0.482873 7.381295 6.490174 9 7 0 3.758083 4.204132 11.986497 10 6 0 3.034049 11.786220 5.648964 11 6 0 1.514407 12.187875 4.279502 12 6 0 -0.113710 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347736 8.334941 4.370523 15 6 0 -1.352045 7.106944 3.450613 16 6 0 -1.466694 7.890384 5.802420 17 6 0 -2.180351 7.281622 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978134 4.688873 11.273378 20 6 0 0.127337 6.443668 8.683991 21 6 0 -0.105094 6.381578 10.065752 22 6 0 0.823492 5.805729 10.917167 23 6 0 2.016633 5.283170 10.397750 24 6 0 2.264245 5.348910 9.020072 25 6 0 1.326480 5.924131 8.176604 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174309 9.306641 1.956443 28 6 0 1.280402 9.737403 0.642398 29 6 0 0.304992 10.513589 0.034950 30 6 0 -0.814915 10.866137 0.781479 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973752 11.838074 6.182000 33 1 0 0.894733 12.578358 3.484234 34 1 0 0.938635 8.021950 5.322106 35 1 0 -2.212219 8.961763 4.133343 36 1 0 -2.730404 7.073614 8.954850 37 1 0 -1.012251 6.804116 10.485756 38 1 0 0.637284 5.764817 11.985026 39 1 0 3.188335 4.946650 8.618769 40 1 0 1.513952 5.969557 7.109695 41 1 0 1.956501 8.704822 2.401813 42 1 0 0.423440 10.832038 -0.994594 43 1 0 -1.610087 11.470840 0.359342 44 1 0 -0.937204 11.094422 4.812068 45 1 0 -0.271811 10.114798 6.132281 46 1 0 -0.462543 6.499244 3.630763 47 1 0 -2.238543 6.494192 3.634460 48 1 0 -1.357623 7.412366 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647766 4.245414 4.789462 0.000000 5 N 5.432465 3.917681 5.615127 2.836731 0.000000 6 N 5.892397 5.216090 6.255415 3.095425 1.350085 7 N 7.619867 5.391446 5.667729 4.469741 2.191958 8 N 2.556675 5.269120 7.423805 2.780961 4.364280 9 N 9.351799 12.709408 13.192517 9.045843 10.163812 10 C 7.179465 5.892447 6.231686 4.054997 2.080883 11 C 6.601107 4.081219 5.237265 3.779112 1.347518 12 C 4.085591 3.020716 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718239 3.812573 5.602845 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253720 17 C 1.715735 6.330059 9.535972 4.994586 5.905714 18 C 2.544209 6.351226 8.793633 4.094436 5.323420 19 C 8.192200 11.590942 12.288604 8.010112 9.161409 20 C 3.984201 7.639253 9.498605 4.775619 6.034152 21 C 4.702319 8.726760 10.852357 6.096178 7.023313 22 C 6.076495 9.955778 11.653991 6.985402 7.936037 23 C 6.767349 10.230072 11.244397 6.794667 7.990443 24 C 6.296806 9.323607 9.942841 5.638558 7.133556 25 C 4.981338 8.001696 9.000062 4.499698 6.108510 26 C 5.261464 2.376907 3.625450 2.355150 3.032576 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917098 2.344368 3.608288 4.794485 4.743185 31 C 5.596701 1.356071 4.067210 3.683607 3.709828 32 H 7.954269 6.967474 6.899092 4.785023 3.122805 33 H 6.805598 3.486272 4.993080 4.257192 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226517 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829375 37 H 4.426879 8.731064 11.375585 6.594128 7.267527 38 H 6.775035 10.816710 12.700925 8.005897 8.782195 39 H 7.122250 9.768115 9.788091 5.827879 7.466614 40 H 4.922787 7.383792 7.992940 3.651848 5.615038 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146331 43 H 7.354622 2.554323 4.508660 5.764023 5.476171 44 H 4.164294 2.314246 6.132166 3.359784 2.074627 45 H 3.481098 3.835661 6.773970 2.735912 2.038921 46 H 4.215618 4.653039 5.478078 2.613222 5.170096 47 H 3.470080 4.394506 6.577951 3.936960 5.960058 48 H 4.611222 3.475401 4.884446 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409209 6.406665 0.000000 9 N 9.158935 11.224324 7.634765 0.000000 10 C 1.321493 1.358091 5.699100 9.908412 0.000000 11 C 2.204736 1.319930 5.655034 11.321308 2.084722 12 C 2.427756 3.601762 3.378369 10.062861 3.467303 13 C 3.305711 4.411514 2.978561 10.030036 4.294135 14 C 4.601689 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363448 6.779837 16 C 4.681176 6.415653 1.303872 8.895480 5.954643 17 C 5.979704 8.013040 2.306442 7.761698 7.296509 18 C 5.196125 7.335224 1.378391 6.864399 6.497906 19 C 8.220287 10.347236 6.488971 1.162684 9.055910 20 C 5.585044 7.826865 2.462587 5.394848 6.797296 21 C 6.485846 8.745962 3.731878 4.832666 7.653261 22 C 7.216287 9.466093 4.877219 3.510044 8.270841 23 C 7.159018 9.356833 5.091051 2.592507 8.116389 24 C 6.348187 8.498209 4.251779 3.513082 7.307252 25 C 5.511293 7.695709 2.870737 4.835946 6.608241 26 C 4.061641 4.396076 4.436533 11.371206 4.692273 27 C 4.445005 4.492914 5.196915 11.546146 4.820960 28 C 5.540767 5.088469 6.546516 12.862527 5.686707 29 C 6.233795 5.569520 7.218165 13.948927 6.370596 30 C 5.967478 5.487221 6.696535 13.814741 6.273236 31 C 4.950140 4.922772 5.370145 12.591620 5.485171 32 H 2.100013 2.149920 6.310258 9.592485 1.081600 33 H 3.233526 2.147043 6.159784 12.272527 3.144870 34 H 3.195937 4.960897 1.948206 8.181634 4.320570 35 H 5.083250 6.149409 3.323126 10.952241 6.148007 36 H 6.845873 8.901787 3.349730 7.715263 8.146562 37 H 6.841781 9.064177 4.071616 5.636331 8.036695 38 H 8.041101 10.273494 5.836193 3.489287 9.063524 39 H 6.622164 8.649420 4.892461 3.495360 7.458101 40 H 5.113624 7.185505 2.522721 5.651199 6.186922 41 H 4.224862 4.530431 4.941353 10.740954 4.604358 42 H 7.184548 6.300253 8.291609 14.951847 7.201570 43 H 6.762871 6.169270 7.455340 14.724572 7.046102 44 H 3.255140 3.966814 4.099972 10.999738 4.117017 45 H 2.502611 4.183026 2.764901 9.243802 3.735768 46 H 5.630405 6.945450 2.992433 9.638440 6.652173 47 H 6.629850 7.923925 3.467627 10.533776 7.737184 48 H 6.094500 6.953717 4.181371 11.328568 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206089 4.787702 4.820756 3.915364 4.675142 18 C 6.660403 4.388101 4.276860 3.672043 4.348348 19 C 10.358177 8.983867 8.944990 8.925042 9.262460 20 C 7.370170 5.371395 5.292236 4.935459 5.478754 21 C 8.355630 6.411073 6.535336 6.147798 6.770606 22 C 9.234054 7.494132 7.604144 7.346407 7.885147 23 C 9.239055 7.691969 7.643399 7.547168 7.933275 24 C 8.355040 6.849497 6.613080 6.601598 6.869287 25 C 7.379513 5.649070 5.356429 5.239245 5.559544 26 C 3.316250 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667925 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720396 5.084929 4.352898 5.125935 5.100760 30 C 4.405553 4.397897 3.851229 4.424036 4.641585 31 C 3.710743 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332836 2.645472 1.924003 2.496190 3.096277 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126067 5.746096 5.880046 4.951643 5.674293 37 H 8.595723 6.557798 6.822913 6.312848 7.049851 38 H 10.069763 8.353933 8.565229 8.278073 8.865378 39 H 8.606196 7.310120 6.956990 7.078421 7.210531 40 H 6.832091 5.163021 4.640581 4.613823 4.785025 41 H 3.981559 3.819017 2.722644 3.864015 3.820952 42 H 5.553791 6.132876 5.436723 6.177139 6.065356 43 H 5.064015 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220068 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030870 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543670 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314054 6.775111 27 C 4.875676 7.243433 6.564563 10.553808 7.385978 28 C 6.130566 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217203 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732517 7.881496 6.995815 8.833145 7.081983 33 H 5.738242 7.638316 7.222413 11.280749 8.078416 34 H 2.456342 4.208237 3.193653 7.119452 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744595 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893434 7.143098 6.287794 9.791642 6.922747 42 H 7.643647 10.057948 9.637378 13.955934 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878810 44 H 3.395145 5.153367 5.022545 9.905021 6.144473 45 H 2.546482 3.916787 3.536382 8.150686 4.488624 46 H 2.767613 4.804079 4.193190 8.574688 5.087844 47 H 2.691683 4.484081 4.393338 9.424753 5.576532 48 H 3.436137 5.708148 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045134 9.089737 9.051076 7.944759 6.731762 27 C 8.715146 9.626736 9.389009 8.169851 7.082015 28 C 10.098553 11.010800 10.749378 9.508536 8.444373 29 C 10.856274 11.868253 11.733482 10.547274 9.401760 30 C 10.335030 11.446584 11.474313 10.382458 9.148599 31 C 8.979830 10.114782 10.203106 9.163140 7.898179 32 H 7.841802 8.290666 8.035523 7.286036 6.779470 33 H 9.094841 10.055948 10.113117 9.207931 8.153740 34 H 5.126633 6.019103 5.867295 4.751561 3.563625 35 H 6.803735 8.074426 8.405833 7.547950 6.172322 36 H 2.933475 4.253045 5.274657 5.284446 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269438 9.066406 8.697490 7.426857 6.440294 42 H 11.933868 12.934987 12.771598 11.564895 10.440973 43 H 11.062549 12.226343 12.337341 11.291444 10.024918 44 H 7.106652 8.266955 8.584616 7.808167 6.570865 45 H 5.425581 6.531684 6.839286 6.122467 4.929045 46 H 6.445983 7.431456 7.308711 6.148438 4.918946 47 H 6.776859 7.930187 8.081781 7.112777 5.802192 48 H 7.834091 8.936223 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508007 7.280129 7.282968 33 H 3.139219 3.621663 4.036805 4.063080 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302256 8.319309 9.606206 10.030537 9.211749 37 H 8.342895 9.153845 10.523884 11.167572 10.521975 38 H 10.066873 10.649197 12.035375 12.863342 12.395637 39 H 8.171899 8.212942 9.498106 10.629507 10.606104 40 H 5.914405 6.148780 7.488467 8.494812 8.333453 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738550 5.443707 5.226121 47 H 4.009956 4.730028 5.643919 5.965031 5.411111 48 H 2.667389 3.193271 3.931821 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133152 4.160086 0.000000 34 H 4.437306 4.951178 4.913304 0.000000 35 H 2.828817 7.122948 4.811886 3.496324 0.000000 36 H 7.851833 8.679544 8.565715 5.249573 5.203898 37 H 9.143916 8.289950 9.273607 5.652642 6.815315 38 H 11.048056 9.038339 10.897435 7.041304 8.943660 39 H 9.463315 7.351629 9.479822 5.038512 8.087407 40 H 7.142078 6.430453 7.563310 2.781866 5.629948 41 H 3.369128 5.308143 4.159719 3.167093 4.521331 42 H 3.390762 8.069717 4.830285 6.932729 6.061383 43 H 2.135737 8.075733 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635793 2.575764 45 H 4.102273 4.582244 3.800278 2.549819 3.015033 46 H 4.249163 7.395447 6.230513 2.672559 3.062344 47 H 4.431903 8.581355 6.845222 3.908536 2.517635 48 H 3.069274 7.893229 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316971 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819088 10.110486 7.368298 5.462754 42 H 11.093418 12.250870 13.935315 11.605998 9.513803 43 H 9.719746 11.166019 13.144044 11.567543 9.251540 44 H 6.045255 7.113585 9.073865 8.325031 6.127927 45 H 4.822901 5.519204 7.348702 6.698133 4.618150 46 H 5.815410 6.883753 8.458292 6.373355 4.036096 47 H 5.374403 6.967074 8.861960 7.529225 5.141374 48 H 6.704208 8.114515 9.926687 8.087065 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518986 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496665 6.399375 6.061008 4.768275 4.400705 47 H 4.899459 6.879768 5.990691 4.923653 4.818292 48 H 3.557226 5.138036 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822457616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000012 -0.000011 0.000014 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3596 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3110 755. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000000985 -0.000000791 2 9 0.000000013 -0.000000207 -0.000000195 3 9 0.000000946 0.000001277 0.000000541 4 8 0.000000216 0.000000346 0.000000119 5 7 -0.000000588 0.000000241 0.000000435 6 7 -0.000000643 0.000000349 0.000000780 7 7 -0.000000867 0.000000651 0.000001070 8 7 0.000000114 -0.000000350 -0.000000378 9 7 -0.000000343 -0.000000073 0.000000087 10 6 -0.000000848 0.000000637 0.000001015 11 6 -0.000000570 0.000000543 0.000000792 12 6 -0.000000436 -0.000000129 0.000000188 13 6 0.000000174 0.000000162 -0.000000003 14 6 0.000000241 -0.000000322 -0.000000311 15 6 0.000000786 -0.000000124 -0.000000546 16 6 -0.000000064 -0.000000424 -0.000000533 17 6 -0.000000323 -0.000000947 -0.000000691 18 6 -0.000000165 -0.000000619 -0.000000430 19 6 -0.000000327 -0.000000143 -0.000000030 20 6 -0.000000144 -0.000000518 -0.000000297 21 6 -0.000000426 -0.000000758 -0.000000333 22 6 -0.000000358 -0.000000687 -0.000000314 23 6 -0.000000297 -0.000000262 -0.000000114 24 6 0.000000005 -0.000000052 0.000000042 25 6 0.000000143 -0.000000199 -0.000000131 26 6 0.000000287 0.000000326 0.000000109 27 6 0.000000549 0.000000702 0.000000274 28 6 0.000000727 0.000000887 0.000000395 29 6 0.000000630 0.000000777 0.000000267 30 6 0.000000417 0.000000373 0.000000078 31 6 0.000000240 0.000000168 0.000000040 32 1 -0.000000971 0.000000785 0.000001224 33 1 -0.000000585 0.000000397 0.000000679 34 1 0.000000142 0.000000163 0.000000076 35 1 0.000000174 -0.000000445 -0.000000475 36 1 -0.000000360 -0.000001250 -0.000000838 37 1 -0.000000638 -0.000000998 -0.000000527 38 1 -0.000000690 -0.000000823 -0.000000346 39 1 0.000000184 0.000000240 0.000000096 40 1 0.000000261 0.000000047 -0.000000148 41 1 0.000000601 0.000000827 0.000000368 42 1 0.000000790 0.000000927 0.000000344 43 1 0.000000350 0.000000241 0.000000004 44 1 -0.000000473 -0.000000217 0.000000089 45 1 -0.000000522 -0.000000235 0.000000118 46 1 0.000000865 0.000000060 -0.000000459 47 1 0.000000873 -0.000000373 -0.000000828 48 1 0.000000912 0.000000014 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000034 Search for a local minimum. Step number 130 out of a maximum of 270 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 130 DE= 2.32D-11 DEPred=-1.12D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.76274490D-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= 2.47670428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003469 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.482165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975975 6.687836 2 9 0 -2.023077 10.801303 2.789509 3 9 0 2.366687 9.389061 -0.064351 4 8 0 1.086731 8.436999 4.451646 5 7 0 1.114462 11.198084 5.101789 6 7 0 2.091483 10.926248 5.993004 7 7 0 2.730191 12.591056 4.598078 8 7 0 -0.482870 7.381285 6.490170 9 7 0 3.758071 4.204097 11.986489 10 6 0 3.034025 11.786249 5.648974 11 6 0 1.514386 12.187888 4.279504 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334933 4.370520 15 6 0 -1.352025 7.106934 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180341 7.281642 8.048483 18 6 0 -0.859625 7.036330 7.770413 19 6 0 2.978126 4.688845 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105064 6.381627 10.065757 22 6 0 0.823518 5.805771 10.917171 23 6 0 2.016628 5.283150 10.397744 24 6 0 2.264214 5.348839 9.020060 25 6 0 1.326454 5.924069 8.176593 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174317 9.306650 1.956447 28 6 0 1.280412 9.737412 0.642402 29 6 0 0.304998 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781475 31 6 0 -0.918333 10.434426 2.093901 32 1 0 3.973725 11.838113 6.182015 33 1 0 0.894713 12.578364 3.484232 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212216 8.961749 4.133334 36 1 0 -2.730390 7.073642 8.954860 37 1 0 -1.012196 6.804215 10.485766 38 1 0 0.637332 5.764899 11.985035 39 1 0 3.188281 4.946531 8.618750 40 1 0 1.513905 5.969455 7.109679 41 1 0 1.956512 8.704838 2.401821 42 1 0 0.423447 10.832039 -0.994594 43 1 0 -1.610090 11.470827 0.359335 44 1 0 -0.937219 11.094417 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462521 6.499240 3.630770 47 1 0 -2.238521 6.494177 3.634456 48 1 0 -1.357599 7.412353 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432440 3.917682 5.615126 2.836732 0.000000 6 N 5.892373 5.216091 6.255417 3.095428 1.350085 7 N 7.619842 5.391447 5.667729 4.469742 2.191957 8 N 2.556675 5.269122 7.423805 2.780963 4.364289 9 N 9.351797 12.709416 13.192519 9.045849 10.163839 10 C 7.179440 5.892448 6.231688 4.055000 2.080883 11 C 6.601082 4.081219 5.237264 3.779113 1.347518 12 C 4.085568 3.020717 5.826395 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718254 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535972 4.994581 5.905696 18 C 2.544208 6.351224 8.793632 4.094434 5.323416 19 C 8.192198 11.590949 12.288606 8.010116 9.161433 20 C 3.984200 7.639254 9.498605 4.775619 6.034158 21 C 4.702320 8.726746 10.852341 6.096160 7.023281 22 C 6.076496 9.955769 11.653977 6.985388 7.936016 23 C 6.767347 10.230077 11.244398 6.794671 7.990462 24 C 6.296803 9.323626 9.942858 5.638582 7.133614 25 C 4.981335 8.001716 9.000079 4.499724 6.108567 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954245 6.967475 6.899095 4.785027 3.122805 33 H 6.805574 3.486271 4.993076 4.257190 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239289 10.615438 6.058720 6.829353 37 H 4.426881 8.731035 11.375555 6.594094 7.267459 38 H 6.775037 10.816692 12.700902 8.005874 8.782153 39 H 7.122247 9.768146 9.788122 5.827918 7.466703 40 H 4.922781 7.383824 7.992975 3.651901 5.615134 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476170 44 H 4.164267 2.314247 6.132166 3.359783 2.074628 45 H 3.481071 3.835662 6.773970 2.735912 2.038921 46 H 4.215632 4.653042 5.478084 2.613222 5.170097 47 H 3.470105 4.394506 6.577954 3.936960 5.960059 48 H 4.611236 3.475405 4.884447 3.350818 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406675 0.000000 9 N 9.158968 11.224360 7.634765 0.000000 10 C 1.321493 1.358091 5.699111 9.908450 0.000000 11 C 2.204736 1.319930 5.655042 11.321337 2.084722 12 C 2.427756 3.601762 3.378376 10.062879 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363432 6.779839 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979684 8.013020 2.306443 7.761695 7.296488 18 C 5.196122 7.335221 1.378391 6.864398 6.497903 19 C 8.220317 10.347268 6.488971 1.162684 9.055944 20 C 5.585052 7.826872 2.462587 5.394847 6.797304 21 C 6.485808 8.745924 3.731874 4.832666 7.653221 22 C 7.216262 9.466068 4.877216 3.510043 8.270814 23 C 7.159042 9.356858 5.091051 2.592507 8.116416 24 C 6.348259 8.498280 4.251783 3.513082 7.307331 25 C 5.511363 7.695776 2.870742 4.835946 6.608314 26 C 4.061642 4.396076 4.436534 11.371211 4.692275 27 C 4.445007 4.492914 5.196916 11.546150 4.820962 28 C 5.540768 5.088469 6.546516 12.862530 5.686708 29 C 6.233796 5.569520 7.218166 13.948932 6.370597 30 C 5.967478 5.487222 6.696536 13.814747 6.273237 31 C 4.950141 4.922772 5.370147 12.591627 5.485172 32 H 2.100013 2.149920 6.310270 9.592530 1.081600 33 H 3.233526 2.147043 6.159791 12.272553 3.144870 34 H 3.195946 4.960904 1.948207 8.181639 4.320578 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845847 8.901761 3.349730 7.715258 8.146535 37 H 6.841702 9.064097 4.071607 5.636332 8.036612 38 H 8.041051 10.273442 5.836189 3.489287 9.063469 39 H 6.622275 8.649533 4.892467 3.495359 7.458225 40 H 5.113741 7.185617 2.522729 5.651199 6.187044 41 H 4.224864 4.530432 4.941353 10.740957 4.604360 42 H 7.184549 6.300252 8.291610 14.951851 7.201571 43 H 6.762872 6.169270 7.455341 14.724579 7.046103 44 H 3.255140 3.966814 4.099978 10.999756 4.117016 45 H 2.502610 4.183026 2.764910 9.243820 3.735767 46 H 5.630407 6.945453 2.992421 9.638419 6.652176 47 H 6.629852 7.923926 3.467618 10.533757 7.737186 48 H 6.094500 6.953718 4.181363 11.328552 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206071 4.787686 4.820749 3.915364 4.675150 18 C 6.660400 4.388097 4.276858 3.672042 4.348346 19 C 10.358203 8.983883 8.944996 8.925040 9.262445 20 C 7.370175 5.371398 5.292237 4.935458 5.478747 21 C 8.355597 6.411048 6.535320 6.147792 6.770606 22 C 9.234032 7.494115 7.604132 7.346402 7.885144 23 C 9.239076 7.691982 7.643404 7.547166 7.933261 24 C 8.355101 6.849538 6.613102 6.601600 6.869266 25 C 7.379570 5.649112 5.356453 5.239248 5.559524 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720394 5.084929 4.352898 5.125936 5.100763 30 C 4.405552 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332841 2.645475 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126044 5.746077 5.880039 4.951644 5.674304 37 H 8.595652 6.557744 6.822880 6.312837 7.049857 38 H 10.069718 8.353901 8.565208 8.278066 8.865379 39 H 8.606291 7.310183 6.957026 7.078427 7.210503 40 H 6.832188 5.163093 4.640626 4.613830 4.784994 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553789 6.132876 5.436723 6.177139 6.065359 43 H 5.064015 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243431 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917332 11.890659 8.766155 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752485 9.104712 31 C 4.530558 6.854907 6.616139 11.508986 7.774887 32 H 6.732517 7.881475 6.995813 8.833185 7.081992 33 H 5.738239 7.638299 7.222409 11.280772 8.078420 34 H 2.456341 4.208232 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395141 5.153349 5.022540 9.905037 6.144476 45 H 2.546479 3.916766 3.536378 8.150703 4.488628 46 H 2.767613 4.804086 4.193185 8.574668 5.087833 47 H 2.691685 4.484096 4.393338 9.424736 5.576526 48 H 3.436137 5.708156 5.405109 10.243393 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045118 9.089725 9.051080 7.944779 6.731783 27 C 8.715130 9.626723 9.389012 8.169870 7.082035 28 C 10.098537 11.010787 10.749380 9.508554 8.444391 29 C 10.856258 11.868241 11.733485 10.547292 9.401778 30 C 10.335016 11.446573 11.474316 10.382476 9.148617 31 C 8.979815 10.114771 10.203110 9.163159 7.898199 32 H 7.841760 8.290637 8.035554 7.286124 6.779550 33 H 9.094811 10.055928 10.113135 9.207984 8.153791 34 H 5.126616 6.019091 5.867299 4.751584 3.563651 35 H 6.803731 8.074423 8.405834 7.547955 6.172327 36 H 2.933482 4.253049 5.274653 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269421 9.066392 8.697491 7.426877 6.440314 42 H 11.933853 12.934975 12.771600 11.564912 10.440990 43 H 11.062535 12.226332 12.337345 11.291463 10.024936 44 H 7.106627 8.266940 8.584629 7.808205 6.570903 45 H 5.425553 6.531668 6.839300 6.122511 4.929090 46 H 6.445980 7.431449 7.308693 6.148410 4.918919 47 H 6.776868 7.930190 8.081766 7.112746 5.802162 48 H 7.834089 8.936218 8.936428 7.821873 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280131 7.282970 33 H 3.139217 3.621659 4.036802 4.063077 3.627598 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319306 9.606204 10.030533 9.211744 37 H 8.342864 9.153814 10.523854 11.167542 10.521945 38 H 10.066852 10.649175 12.035353 12.863321 12.395617 39 H 8.171933 8.212976 9.498139 10.629538 10.606135 40 H 5.914445 6.148820 7.488503 8.494845 8.333486 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738556 5.443713 5.226126 47 H 4.009957 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951187 4.913307 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679516 8.565694 5.249567 5.203898 37 H 9.143886 8.289862 9.273542 5.652611 6.815305 38 H 11.048036 9.038279 10.897394 7.041284 8.943655 39 H 9.463347 7.351768 9.479906 5.038548 8.087416 40 H 7.142113 6.430584 7.563395 2.781922 5.629957 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069719 4.830281 6.932728 6.061382 43 H 2.135737 8.075734 4.155196 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395450 6.230514 2.672552 3.062344 47 H 4.431903 8.581358 6.845221 3.908532 2.517634 48 H 3.069277 7.893230 5.738729 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.715540 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819057 10.110463 7.368333 5.462796 42 H 11.093415 12.250841 13.935294 11.606028 9.513835 43 H 9.719740 11.165990 13.144025 11.567573 9.251571 44 H 6.045233 7.113532 9.073834 8.325089 6.127991 45 H 4.822878 5.519145 7.348669 6.698198 4.618226 46 H 5.815419 6.883758 8.458290 6.373320 4.036054 47 H 5.374422 6.967097 8.861971 7.529182 5.141323 48 H 6.704219 8.114518 9.926685 8.087039 5.700436 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400704 47 H 4.899461 6.879769 5.990692 4.923653 4.818292 48 H 3.557225 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820605589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3162. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3298 3015. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 -0.000000993 -0.000000723 2 9 0.000000003 -0.000000196 -0.000000165 3 9 0.000000953 0.000001264 0.000000550 4 8 0.000000262 0.000000313 0.000000150 5 7 -0.000000605 0.000000236 0.000000621 6 7 -0.000000734 0.000000319 0.000000670 7 7 -0.000000748 0.000000688 0.000001144 8 7 0.000000099 -0.000000318 -0.000000429 9 7 -0.000000309 -0.000000077 0.000000114 10 6 -0.000000816 0.000000719 0.000000952 11 6 -0.000000668 0.000000392 0.000000733 12 6 -0.000000325 0.000000009 0.000000159 13 6 0.000000015 -0.000000016 0.000000018 14 6 0.000000301 -0.000000193 -0.000000422 15 6 0.000000718 -0.000000116 -0.000000557 16 6 0.000000132 -0.000000510 -0.000000423 17 6 -0.000000290 -0.000000968 -0.000000729 18 6 -0.000000144 -0.000000618 -0.000000385 19 6 -0.000000281 -0.000000184 0.000000020 20 6 -0.000000179 -0.000000499 -0.000000340 21 6 -0.000000469 -0.000000760 -0.000000379 22 6 -0.000000550 -0.000000638 -0.000000268 23 6 -0.000000187 -0.000000318 -0.000000069 24 6 0.000000075 -0.000000032 -0.000000033 25 6 0.000000043 -0.000000099 -0.000000213 26 6 0.000000306 0.000000320 0.000000091 27 6 0.000000542 0.000000688 0.000000298 28 6 0.000000705 0.000000926 0.000000344 29 6 0.000000669 0.000000741 0.000000278 30 6 0.000000397 0.000000381 0.000000109 31 6 0.000000231 0.000000179 -0.000000027 32 1 -0.000000965 0.000000770 0.000001233 33 1 -0.000000579 0.000000432 0.000000678 34 1 0.000000156 0.000000161 0.000000056 35 1 0.000000186 -0.000000429 -0.000000467 36 1 -0.000000381 -0.000001224 -0.000000858 37 1 -0.000000626 -0.000001060 -0.000000530 38 1 -0.000000699 -0.000000851 -0.000000319 39 1 0.000000222 0.000000257 0.000000084 40 1 0.000000285 0.000000062 -0.000000115 41 1 0.000000597 0.000000819 0.000000366 42 1 0.000000791 0.000000930 0.000000340 43 1 0.000000354 0.000000244 0.000000011 44 1 -0.000000514 -0.000000213 0.000000099 45 1 -0.000000536 -0.000000253 0.000000104 46 1 0.000000901 0.000000056 -0.000000442 47 1 0.000000895 -0.000000360 -0.000000824 48 1 0.000000912 0.000000018 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001264 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000025 Search for a local minimum. Step number 131 out of a maximum of 270 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 131 DE= -2.82D-11 DEPred=-1.48D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.59450518D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002689 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 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2.12121 A78 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 -0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 -0.00000 0.00000 -0.00000 -0.00000 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 0.00000 -0.00000 -0.00000 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00000 -0.00000 -0.87695 D7 -2.97332 0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 -3.13808 -0.00000 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0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.843029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975960 6.687832 2 9 0 -2.023073 10.801314 2.789515 3 9 0 2.366676 9.389048 -0.064357 4 8 0 1.086726 8.436990 4.451642 5 7 0 1.114474 11.198074 5.101788 6 7 0 2.091497 10.926230 5.992999 7 7 0 2.730211 12.591036 4.598073 8 7 0 -0.482873 7.381292 6.490173 9 7 0 3.758082 4.204126 11.986495 10 6 0 3.034043 11.786226 5.648967 11 6 0 1.514403 12.187877 4.279502 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352041 7.106942 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180349 7.281627 8.048478 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978134 4.688868 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105087 6.381589 10.065753 22 6 0 0.823498 5.805739 10.917168 23 6 0 2.016632 5.283166 10.397748 24 6 0 2.264238 5.348894 9.020069 25 6 0 1.326474 5.924117 8.176601 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306643 1.956444 28 6 0 1.280405 9.737405 0.642399 29 6 0 0.304994 10.513590 0.034951 30 6 0 -0.814914 10.866135 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973745 11.838082 6.182005 33 1 0 0.894730 12.578359 3.484233 34 1 0 0.938635 8.021950 5.322107 35 1 0 -2.212218 8.961760 4.133341 36 1 0 -2.730401 7.073620 8.954852 37 1 0 -1.012238 6.804139 10.485759 38 1 0 0.637296 5.764836 11.985028 39 1 0 3.188323 4.946623 8.618764 40 1 0 1.513941 5.969534 7.109691 41 1 0 1.956503 8.704826 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610087 11.470837 0.359341 44 1 0 -0.937207 11.094420 4.812067 45 1 0 -0.271814 10.114798 6.132281 46 1 0 -0.462539 6.499243 3.630764 47 1 0 -2.238539 6.494189 3.634459 48 1 0 -1.357618 7.412363 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789461 0.000000 5 N 5.432459 3.917682 5.615126 2.836731 0.000000 6 N 5.892391 5.216091 6.255415 3.095426 1.350085 7 N 7.619861 5.391447 5.667728 4.469741 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364282 9 N 9.351799 12.709409 13.192516 9.045843 10.163816 10 C 7.179459 5.892448 6.231686 4.054998 2.080883 11 C 6.601101 4.081220 5.237263 3.779112 1.347518 12 C 4.085586 3.020717 5.826395 2.423344 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718243 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253720 17 C 1.715735 6.330058 9.535972 4.994584 5.905710 18 C 2.544208 6.351226 8.793633 4.094435 5.323419 19 C 8.192200 11.590943 12.288603 8.010112 9.161413 20 C 3.984201 7.639254 9.498605 4.775619 6.034153 21 C 4.702319 8.726757 10.852353 6.096174 7.023305 22 C 6.076496 9.955776 11.653987 6.985399 7.936031 23 C 6.767349 10.230073 11.244396 6.794667 7.990446 24 C 6.296806 9.323611 9.942844 5.638563 7.133568 25 C 4.981338 8.001701 9.000065 4.499703 6.108522 26 C 5.261462 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176545 30 C 6.917097 2.344368 3.608288 4.794485 4.743185 31 C 5.596699 1.356071 4.067210 3.683607 3.709828 32 H 7.954263 6.967475 6.899092 4.785024 3.122804 33 H 6.805593 3.486272 4.993077 4.257191 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058724 6.829370 37 H 4.426880 8.731058 11.375578 6.594120 7.267511 38 H 6.775036 10.816706 12.700919 8.005891 8.782184 39 H 7.122249 9.768121 9.788097 5.827887 7.466633 40 H 4.922785 7.383799 7.992947 3.651859 5.615059 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354621 2.554323 4.508660 5.764023 5.476171 44 H 4.164288 2.314246 6.132166 3.359784 2.074627 45 H 3.481091 3.835661 6.773970 2.735912 2.038921 46 H 4.215621 4.653040 5.478080 2.613222 5.170096 47 H 3.470086 4.394506 6.577953 3.936960 5.960058 48 H 4.611225 3.475402 4.884448 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406667 0.000000 9 N 9.158940 11.224329 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908417 0.000000 11 C 2.204736 1.319930 5.655035 11.321312 2.084722 12 C 2.427756 3.601762 3.378370 10.062864 3.467303 13 C 3.305712 4.411514 2.978561 10.030036 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932297 3.173270 10.363444 6.779837 16 C 4.681176 6.415653 1.303872 8.895480 5.954643 17 C 5.979699 8.013035 2.306442 7.761698 7.296504 18 C 5.196123 7.335223 1.378391 6.864399 6.497905 19 C 8.220291 10.347241 6.488971 1.162684 9.055915 20 C 5.585045 7.826865 2.462587 5.394848 6.797297 21 C 6.485836 8.745952 3.731877 4.832666 7.653251 22 C 7.216280 9.466085 4.877218 3.510043 8.270833 23 C 7.159022 9.356837 5.091051 2.592507 8.116393 24 C 6.348202 8.498223 4.251780 3.513082 7.307268 25 C 5.511308 7.695723 2.870738 4.835946 6.608256 26 C 4.061641 4.396076 4.436533 11.371206 4.692273 27 C 4.445005 4.492913 5.196915 11.546146 4.820960 28 C 5.540767 5.088468 6.546516 12.862526 5.686707 29 C 6.233795 5.569520 7.218165 13.948927 6.370595 30 C 5.967478 5.487221 6.696535 13.814741 6.273236 31 C 4.950140 4.922772 5.370146 12.591621 5.485171 32 H 2.100013 2.149920 6.310260 9.592492 1.081600 33 H 3.233526 2.147043 6.159786 12.272531 3.144870 34 H 3.195939 4.960899 1.948206 8.181634 4.320572 35 H 5.083251 6.149409 3.323127 10.952241 6.148007 36 H 6.845866 8.901780 3.349730 7.715262 8.146555 37 H 6.841762 9.064158 4.071614 5.636331 8.036675 38 H 8.041088 10.273480 5.836192 3.489287 9.063510 39 H 6.622187 8.649443 4.892463 3.495360 7.458127 40 H 5.113650 7.185529 2.522722 5.651199 6.186949 41 H 4.224862 4.530431 4.941352 10.740953 4.604358 42 H 7.184548 6.300252 8.291609 14.951846 7.201569 43 H 6.762872 6.169270 7.455340 14.724573 7.046103 44 H 3.255140 3.966814 4.099973 10.999741 4.117017 45 H 2.502611 4.183026 2.764903 9.243805 3.735768 46 H 5.630406 6.945451 2.992430 9.638435 6.652174 47 H 6.629851 7.923925 3.467624 10.533772 7.737185 48 H 6.094500 6.953718 4.181369 11.328565 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206085 4.787699 4.820754 3.915364 4.675144 18 C 6.660402 4.388100 4.276859 3.672043 4.348348 19 C 10.358181 8.983869 8.944990 8.925041 9.262457 20 C 7.370170 5.371395 5.292236 4.935459 5.478753 21 C 8.355622 6.411067 6.535332 6.147797 6.770606 22 C 9.234048 7.494127 7.604140 7.346406 7.885147 23 C 9.239058 7.691971 7.643400 7.547168 7.933272 24 C 8.355053 6.849506 6.613085 6.601598 6.869283 25 C 7.379525 5.649079 5.356434 5.239246 5.559540 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391820 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100761 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710743 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865433 3.577863 4.880652 5.914855 34 H 4.332837 2.645473 1.924004 2.496190 3.096276 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746092 5.880045 4.951643 5.674296 37 H 8.595706 6.557785 6.822905 6.312846 7.049853 38 H 10.069751 8.353925 8.565224 8.278072 8.865379 39 H 8.606216 7.310133 6.956998 7.078422 7.210524 40 H 6.832112 5.163037 4.640591 4.613824 4.785018 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132875 5.436723 6.177139 6.065357 43 H 5.064015 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030872 2.503319 3.718858 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314054 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969607 12.752481 9.104711 31 C 4.530559 6.854912 6.616140 11.508981 7.774887 32 H 6.732517 7.881490 6.995814 8.833151 7.081984 33 H 5.738242 7.638312 7.222412 11.280752 8.078416 34 H 2.456342 4.208235 3.193653 7.119452 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057947 9.637378 13.955933 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395144 5.153363 5.022544 9.905024 6.144473 45 H 2.546481 3.916782 3.536381 8.150689 4.488624 46 H 2.767613 4.804081 4.193189 8.574683 5.087842 47 H 2.691683 4.484084 4.393338 9.424750 5.576531 48 H 3.436137 5.708150 5.405111 10.243405 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051076 7.944763 6.731766 27 C 8.715142 9.626732 9.389009 8.169854 7.082019 28 C 10.098549 11.010797 10.749377 9.508539 8.444376 29 C 10.856270 11.868250 11.733482 10.547278 9.401763 30 C 10.335027 11.446581 11.474313 10.382462 9.148603 31 C 8.979827 10.114779 10.203107 9.163144 7.898183 32 H 7.841791 8.290657 8.035528 7.286054 6.779487 33 H 9.094833 10.055942 10.113120 9.207941 8.153751 34 H 5.126629 6.019100 5.867295 4.751566 3.563631 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697489 7.426861 6.440297 42 H 11.933865 12.934984 12.771597 11.564898 10.440976 43 H 11.062546 12.226340 12.337342 11.291448 10.024922 44 H 7.106646 8.266951 8.584618 7.808175 6.570873 45 H 5.425574 6.531680 6.839289 6.122477 4.929055 46 H 6.445983 7.431454 7.308707 6.148432 4.918940 47 H 6.776861 7.930188 8.081778 7.112770 5.802186 48 H 7.834090 8.936222 8.936438 7.821889 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508007 7.280130 7.282969 33 H 3.139218 3.621661 4.036803 4.063078 3.627599 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998671 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342888 9.153837 10.523877 11.167565 10.521969 38 H 10.066868 10.649191 12.035370 12.863336 12.395632 39 H 8.171905 8.212949 9.498112 10.629513 10.606110 40 H 5.914414 6.148789 7.488475 8.494819 8.333460 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443708 5.226122 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133151 4.160086 0.000000 34 H 4.437306 4.951180 4.913305 0.000000 35 H 2.828817 7.122948 4.811886 3.496324 0.000000 36 H 7.851832 8.679537 8.565710 5.249571 5.203898 37 H 9.143909 8.289929 9.273592 5.652634 6.815313 38 H 11.048051 9.038323 10.897425 7.041299 8.943659 39 H 9.463321 7.351659 9.479840 5.038520 8.087409 40 H 7.142085 6.430482 7.563328 2.781878 5.629950 41 H 3.369128 5.308144 4.159717 3.167093 4.521331 42 H 3.390762 8.069717 4.830283 6.932728 6.061383 43 H 2.135737 8.075734 4.155197 6.558952 4.571773 44 H 2.797206 5.152399 2.705773 3.635794 2.575764 45 H 4.102273 4.582244 3.800278 2.549820 3.015033 46 H 4.249164 7.395447 6.230513 2.672558 3.062344 47 H 4.431903 8.581356 6.845222 3.908535 2.517635 48 H 3.069275 7.893229 5.738729 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957898 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819081 10.110480 7.368305 5.462763 42 H 11.093418 12.250863 13.935309 11.606004 9.513809 43 H 9.719745 11.166013 13.144040 11.567549 9.251547 44 H 6.045250 7.113573 9.073857 8.325043 6.127941 45 H 4.822896 5.519191 7.348694 6.698147 4.618167 46 H 5.815412 6.883755 8.458292 6.373347 4.036086 47 H 5.374408 6.967079 8.861963 7.529216 5.141362 48 H 6.704211 8.114516 9.926687 8.087059 5.700456 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399377 6.061009 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818292 48 H 3.557227 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822507930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000010 0.000013 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1334 708. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 -0.000000946 -0.000000813 2 9 0.000000001 -0.000000199 -0.000000177 3 9 0.000000939 0.000001277 0.000000547 4 8 0.000000208 0.000000331 0.000000146 5 7 -0.000000529 0.000000253 0.000000469 6 7 -0.000000673 0.000000382 0.000000744 7 7 -0.000000859 0.000000733 0.000001000 8 7 0.000000030 -0.000000385 -0.000000178 9 7 -0.000000296 -0.000000107 0.000000129 10 6 -0.000000848 0.000000534 0.000001098 11 6 -0.000000665 0.000000497 0.000000769 12 6 -0.000000446 -0.000000109 0.000000190 13 6 0.000000190 0.000000169 0.000000015 14 6 0.000000267 -0.000000310 -0.000000354 15 6 0.000000802 -0.000000146 -0.000000556 16 6 0.000000044 -0.000000476 -0.000000471 17 6 -0.000000113 -0.000000990 -0.000000704 18 6 -0.000000098 -0.000000623 -0.000000519 19 6 -0.000000291 -0.000000163 0.000000010 20 6 -0.000000162 -0.000000495 -0.000000374 21 6 -0.000000420 -0.000000742 -0.000000441 22 6 -0.000000446 -0.000000641 -0.000000278 23 6 -0.000000297 -0.000000254 -0.000000145 24 6 -0.000000031 -0.000000018 -0.000000090 25 6 0.000000055 -0.000000167 -0.000000099 26 6 0.000000301 0.000000311 0.000000109 27 6 0.000000549 0.000000704 0.000000274 28 6 0.000000711 0.000000897 0.000000389 29 6 0.000000646 0.000000762 0.000000271 30 6 0.000000426 0.000000377 0.000000064 31 6 0.000000247 0.000000156 0.000000030 32 1 -0.000000939 0.000000797 0.000001230 33 1 -0.000000557 0.000000397 0.000000705 34 1 0.000000141 0.000000176 0.000000049 35 1 0.000000151 -0.000000430 -0.000000478 36 1 -0.000000381 -0.000001244 -0.000000835 37 1 -0.000000640 -0.000001013 -0.000000516 38 1 -0.000000691 -0.000000836 -0.000000322 39 1 0.000000197 0.000000239 0.000000105 40 1 0.000000266 0.000000042 -0.000000084 41 1 0.000000590 0.000000831 0.000000362 42 1 0.000000787 0.000000927 0.000000348 43 1 0.000000346 0.000000244 0.000000003 44 1 -0.000000472 -0.000000226 0.000000094 45 1 -0.000000518 -0.000000230 0.000000077 46 1 0.000000855 0.000000072 -0.000000458 47 1 0.000000859 -0.000000379 -0.000000823 48 1 0.000000910 0.000000020 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000028 Search for a local minimum. Step number 132 out of a maximum of 270 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 132 DE= 1.73D-11 DEPred=-8.84D-12 R=-1.95D+00 Trust test=-1.95D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.77844128D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002782 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.452187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975976 6.687837 2 9 0 -2.023078 10.801302 2.789508 3 9 0 2.366687 9.389061 -0.064351 4 8 0 1.086731 8.436999 4.451646 5 7 0 1.114461 11.198084 5.101789 6 7 0 2.091482 10.926249 5.993005 7 7 0 2.730190 12.591057 4.598078 8 7 0 -0.482869 7.381285 6.490170 9 7 0 3.758070 4.204095 11.986489 10 6 0 3.034024 11.786250 5.648974 11 6 0 1.514385 12.187889 4.279504 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347730 8.334933 4.370520 15 6 0 -1.352025 7.106934 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180340 7.281643 8.048483 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978125 4.688844 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105063 6.381629 10.065757 22 6 0 0.823518 5.805772 10.917171 23 6 0 2.016628 5.283150 10.397744 24 6 0 2.264214 5.348837 9.020060 25 6 0 1.326453 5.924067 8.176593 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174317 9.306651 1.956447 28 6 0 1.280412 9.737412 0.642402 29 6 0 0.304998 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973724 11.838114 6.182015 33 1 0 0.894712 12.578364 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212216 8.961748 4.133334 36 1 0 -2.730390 7.073643 8.954860 37 1 0 -1.012195 6.804218 10.485766 38 1 0 0.637333 5.764901 11.985035 39 1 0 3.188280 4.946528 8.618750 40 1 0 1.513904 5.969453 7.109678 41 1 0 1.956513 8.704839 2.401821 42 1 0 0.423447 10.832039 -0.994594 43 1 0 -1.610090 11.470826 0.359335 44 1 0 -0.937219 11.094417 4.812064 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462520 6.499240 3.630771 47 1 0 -2.238520 6.494176 3.634457 48 1 0 -1.357598 7.412352 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432440 3.917682 5.615126 2.836732 0.000000 6 N 5.892372 5.216091 6.255417 3.095428 1.350085 7 N 7.619841 5.391447 5.667729 4.469742 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364289 9 N 9.351797 12.709416 13.192520 9.045849 10.163840 10 C 7.179439 5.892448 6.231688 4.055000 2.080883 11 C 6.601082 4.081219 5.237264 3.779113 1.347518 12 C 4.085567 3.020717 5.826395 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718255 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535971 4.994581 5.905695 18 C 2.544208 6.351224 8.793632 4.094434 5.323416 19 C 8.192198 11.590949 12.288606 8.010117 9.161434 20 C 3.984200 7.639254 9.498605 4.775619 6.034158 21 C 4.702320 8.726746 10.852341 6.096160 7.023280 22 C 6.076496 9.955769 11.653977 6.985388 7.936016 23 C 6.767347 10.230077 11.244398 6.794671 7.990463 24 C 6.296803 9.323627 9.942859 5.638582 7.133615 25 C 4.981335 8.001716 9.000080 4.499725 6.108569 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954244 6.967475 6.899096 4.785027 3.122805 33 H 6.805574 3.486272 4.993075 4.257190 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058720 6.829352 37 H 4.426881 8.731034 11.375555 6.594093 7.267457 38 H 6.775037 10.816692 12.700902 8.005874 8.782152 39 H 7.122246 9.768147 9.788123 5.827920 7.466706 40 H 4.922781 7.383825 7.992976 3.651903 5.615137 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476171 44 H 4.164266 2.314247 6.132166 3.359784 2.074628 45 H 3.481070 3.835662 6.773970 2.735912 2.038921 46 H 4.215632 4.653042 5.478084 2.613222 5.170097 47 H 3.470105 4.394506 6.577954 3.936960 5.960059 48 H 4.611236 3.475405 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158969 11.224361 7.634765 0.000000 10 C 1.321493 1.358091 5.699111 9.908452 0.000000 11 C 2.204736 1.319930 5.655042 11.321338 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601690 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363431 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979683 8.013019 2.306442 7.761695 7.296487 18 C 5.196122 7.335221 1.378391 6.864398 6.497903 19 C 8.220318 10.347269 6.488971 1.162684 9.055945 20 C 5.585052 7.826872 2.462587 5.394847 6.797304 21 C 6.485808 8.745923 3.731873 4.832666 7.653220 22 C 7.216262 9.466067 4.877216 3.510043 8.270814 23 C 7.159044 9.356859 5.091051 2.592507 8.116418 24 C 6.348261 8.498283 4.251782 3.513082 7.307333 25 C 5.511365 7.695778 2.870742 4.835946 6.608317 26 C 4.061642 4.396076 4.436534 11.371212 4.692275 27 C 4.445007 4.492914 5.196916 11.546151 4.820963 28 C 5.540768 5.088469 6.546517 12.862531 5.686709 29 C 6.233797 5.569520 7.218166 13.948932 6.370597 30 C 5.967479 5.487222 6.696536 13.814747 6.273237 31 C 4.950141 4.922773 5.370147 12.591627 5.485172 32 H 2.100013 2.149920 6.310270 9.592532 1.081600 33 H 3.233526 2.147043 6.159791 12.272554 3.144870 34 H 3.195946 4.960904 1.948207 8.181639 4.320579 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845846 8.901760 3.349730 7.715257 8.146534 37 H 6.841700 9.064095 4.071607 5.636332 8.036610 38 H 8.041050 10.273441 5.836188 3.489287 9.063468 39 H 6.622278 8.649536 4.892467 3.495359 7.458228 40 H 5.113745 7.185620 2.522730 5.651199 6.187047 41 H 4.224864 4.530432 4.941353 10.740957 4.604360 42 H 7.184549 6.300253 8.291610 14.951852 7.201571 43 H 6.762872 6.169270 7.455341 14.724580 7.046103 44 H 3.255140 3.966814 4.099978 10.999757 4.117016 45 H 2.502610 4.183026 2.764910 9.243822 3.735767 46 H 5.630407 6.945453 2.992421 9.638418 6.652176 47 H 6.629852 7.923926 3.467617 10.533756 7.737186 48 H 6.094500 6.953718 4.181363 11.328551 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206070 4.787685 4.820749 3.915364 4.675150 18 C 6.660399 4.388098 4.276858 3.672041 4.348345 19 C 10.358204 8.983884 8.944996 8.925040 9.262445 20 C 7.370176 5.371398 5.292237 4.935458 5.478747 21 C 8.355597 6.411047 6.535319 6.147792 6.770606 22 C 9.234032 7.494115 7.604131 7.346402 7.885143 23 C 9.239077 7.691983 7.643404 7.547166 7.933261 24 C 8.355103 6.849540 6.613103 6.601600 6.869266 25 C 7.379572 5.649114 5.356454 5.239248 5.559523 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084929 4.352898 5.125936 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332841 2.645476 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126043 5.746076 5.880039 4.951644 5.674304 37 H 8.595651 6.557743 6.822879 6.312837 7.049857 38 H 10.069717 8.353900 8.565208 8.278066 8.865379 39 H 8.606293 7.310185 6.957027 7.078427 7.210503 40 H 6.832191 5.163096 4.640627 4.613830 4.784993 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065359 43 H 5.064015 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917332 11.890659 8.766155 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732516 7.881474 6.995812 8.833186 7.081992 33 H 5.738239 7.638298 7.222409 11.280773 8.078421 34 H 2.456341 4.208232 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684853 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395141 5.153349 5.022540 9.905038 6.144476 45 H 2.546479 3.916766 3.536378 8.150704 4.488629 46 H 2.767613 4.804086 4.193185 8.574667 5.087833 47 H 2.691685 4.484096 4.393338 9.424735 5.576525 48 H 3.436137 5.708156 5.405109 10.243393 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045118 9.089725 9.051080 7.944780 6.731784 27 C 8.715129 9.626723 9.389012 8.169871 7.082036 28 C 10.098537 11.010787 10.749380 9.508554 8.444392 29 C 10.856258 11.868241 11.733485 10.547293 9.401778 30 C 10.335015 11.446573 11.474316 10.382477 9.148618 31 C 8.979815 10.114771 10.203110 9.163160 7.898199 32 H 7.841759 8.290636 8.035556 7.286126 6.779552 33 H 9.094810 10.055927 10.113136 9.207986 8.153792 34 H 5.126616 6.019090 5.867299 4.751584 3.563652 35 H 6.803731 8.074423 8.405834 7.547955 6.172327 36 H 2.933482 4.253049 5.274652 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269421 9.066391 8.697492 7.426878 6.440315 42 H 11.933853 12.934974 12.771600 11.564913 10.440990 43 H 11.062535 12.226332 12.337345 11.291463 10.024936 44 H 7.106627 8.266940 8.584629 7.808206 6.570904 45 H 5.425553 6.531668 6.839301 6.122512 4.929092 46 H 6.445980 7.431448 7.308692 6.148410 4.918918 47 H 6.776868 7.930190 8.081765 7.112745 5.802160 48 H 7.834088 8.936218 8.936427 7.821873 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508010 7.280132 7.282970 33 H 3.139217 3.621659 4.036801 4.063077 3.627598 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342863 9.153813 10.523853 11.167542 10.521945 38 H 10.066852 10.649174 12.035353 12.863320 12.395617 39 H 8.171934 8.212977 9.498140 10.629539 10.606136 40 H 5.914446 6.148821 7.488504 8.494846 8.333487 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951187 4.913307 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679515 8.565693 5.249567 5.203898 37 H 9.143885 8.289859 9.273541 5.652610 6.815305 38 H 11.048036 9.038277 10.897394 7.041283 8.943655 39 H 9.463348 7.351772 9.479908 5.038549 8.087416 40 H 7.142114 6.430588 7.563397 2.781924 5.629958 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069719 4.830281 6.932728 6.061382 43 H 2.135737 8.075734 4.155196 6.558952 4.571772 44 H 2.797206 5.152399 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395451 6.230514 2.672552 3.062344 47 H 4.431903 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.715540 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819056 10.110463 7.368335 5.462798 42 H 11.093415 12.250840 13.935293 11.606029 9.513836 43 H 9.719740 11.165990 13.144025 11.567574 9.251572 44 H 6.045233 7.113531 9.073834 8.325091 6.127992 45 H 4.822877 5.519144 7.348668 6.698200 4.618228 46 H 5.815419 6.883758 8.458290 6.373319 4.036053 47 H 5.374422 6.967097 8.861971 7.529180 5.141322 48 H 6.704219 8.114518 9.926685 8.087039 5.700435 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820477833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000010 0.000010 -0.000013 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2140 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2253 201. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 -0.000000998 -0.000000724 2 9 0.000000005 -0.000000193 -0.000000165 3 9 0.000000952 0.000001262 0.000000550 4 8 0.000000243 0.000000312 0.000000153 5 7 -0.000000578 0.000000220 0.000000654 6 7 -0.000000758 0.000000349 0.000000609 7 7 -0.000000714 0.000000736 0.000001110 8 7 0.000000044 -0.000000301 -0.000000444 9 7 -0.000000316 -0.000000079 0.000000113 10 6 -0.000000839 0.000000663 0.000001001 11 6 -0.000000694 0.000000354 0.000000760 12 6 -0.000000333 0.000000015 0.000000176 13 6 0.000000041 0.000000032 0.000000028 14 6 0.000000289 -0.000000204 -0.000000432 15 6 0.000000753 -0.000000121 -0.000000552 16 6 0.000000206 -0.000000521 -0.000000422 17 6 -0.000000320 -0.000000979 -0.000000682 18 6 -0.000000142 -0.000000577 -0.000000490 19 6 -0.000000543 -0.000000014 -0.000000229 20 6 -0.000000191 -0.000000510 -0.000000293 21 6 -0.000000405 -0.000000810 -0.000000257 22 6 -0.000000332 -0.000000738 -0.000000358 23 6 -0.000000143 -0.000000347 0.000000016 24 6 0.000000062 -0.000000059 0.000000225 25 6 0.000000137 -0.000000148 -0.000000198 26 6 0.000000298 0.000000315 0.000000098 27 6 0.000000540 0.000000686 0.000000298 28 6 0.000000708 0.000000924 0.000000334 29 6 0.000000659 0.000000742 0.000000283 30 6 0.000000401 0.000000378 0.000000109 31 6 0.000000236 0.000000182 -0.000000032 32 1 -0.000000962 0.000000778 0.000001222 33 1 -0.000000580 0.000000440 0.000000668 34 1 0.000000161 0.000000162 0.000000052 35 1 0.000000178 -0.000000426 -0.000000469 36 1 -0.000000392 -0.000001232 -0.000000850 37 1 -0.000000646 -0.000001063 -0.000000542 38 1 -0.000000718 -0.000000850 -0.000000399 39 1 0.000000176 0.000000304 0.000000082 40 1 0.000000284 0.000000086 -0.000000137 41 1 0.000000601 0.000000815 0.000000367 42 1 0.000000793 0.000000930 0.000000342 43 1 0.000000358 0.000000244 0.000000014 44 1 -0.000000495 -0.000000223 0.000000100 45 1 -0.000000537 -0.000000251 0.000000088 46 1 0.000000887 0.000000062 -0.000000445 47 1 0.000000879 -0.000000366 -0.000000820 48 1 0.000000909 0.000000021 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000052 Search for a local minimum. Step number 133 out of a maximum of 270 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 133 DE= -2.41D-11 DEPred=-9.45D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.55159780D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004783 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 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0.01108 -0.00000 0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.808678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961566 7.975948 6.687829 2 9 0 -2.023069 10.801322 2.789519 3 9 0 2.366667 9.389038 -0.064363 4 8 0 1.086723 8.436985 4.451640 5 7 0 1.114484 11.198068 5.101787 6 7 0 2.091507 10.926218 5.992995 7 7 0 2.730227 12.591022 4.598069 8 7 0 -0.482874 7.381298 6.490175 9 7 0 3.758088 4.204146 11.986499 10 6 0 3.034057 11.786209 5.648961 11 6 0 1.514415 12.187869 4.279501 12 6 0 -0.113707 10.439111 5.102065 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347739 8.334943 4.370524 15 6 0 -1.352052 7.106948 3.450613 16 6 0 -1.466696 7.890385 5.802420 17 6 0 -2.180355 7.281614 8.048474 18 6 0 -0.859634 7.036325 7.770413 19 6 0 2.978138 4.688885 11.273379 20 6 0 0.127336 6.443669 8.683991 21 6 0 -0.105103 6.381560 10.065751 22 6 0 0.823483 5.805715 10.917166 23 6 0 2.016635 5.283177 10.397751 24 6 0 2.264255 5.348936 9.020076 25 6 0 1.326489 5.924153 8.176607 26 6 0 0.056266 9.652057 2.717140 27 6 0 1.174306 9.306638 1.956441 28 6 0 1.280398 9.737400 0.642396 29 6 0 0.304990 10.513589 0.034950 30 6 0 -0.814915 10.866139 0.781480 31 6 0 -0.918332 10.434435 2.093906 32 1 0 3.973761 11.838060 6.181997 33 1 0 0.894742 12.578355 3.484234 34 1 0 0.938633 8.021948 5.322106 35 1 0 -2.212220 8.961769 4.133346 36 1 0 -2.730409 7.073602 8.954846 37 1 0 -1.012270 6.804081 10.485753 38 1 0 0.637269 5.764788 11.985022 39 1 0 3.188354 4.946692 8.618775 40 1 0 1.513968 5.969592 7.109700 41 1 0 1.956497 8.704817 2.401811 42 1 0 0.423438 10.832038 -0.994594 43 1 0 -1.610086 11.470845 0.359345 44 1 0 -0.937198 11.094424 4.812070 45 1 0 -0.271808 10.114798 6.132281 46 1 0 -0.462551 6.499246 3.630760 47 1 0 -2.238552 6.494198 3.634461 48 1 0 -1.357632 7.412371 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905134 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647767 4.245414 4.789461 0.000000 5 N 5.432474 3.917682 5.615128 2.836731 0.000000 6 N 5.892405 5.216090 6.255415 3.095424 1.350085 7 N 7.619876 5.391447 5.667729 4.469739 2.191958 8 N 2.556675 5.269120 7.423804 2.780960 4.364276 9 N 9.351799 12.709404 13.192514 9.045840 10.163801 10 C 7.179473 5.892448 6.231686 4.054996 2.080882 11 C 6.601116 4.081220 5.237265 3.779112 1.347518 12 C 4.085600 3.020716 5.826395 2.423344 1.443769 13 C 4.035306 2.888579 4.880697 1.401383 2.498485 14 C 2.846615 3.006438 5.880148 2.437949 3.846397 15 C 3.718234 3.812573 5.602844 2.952741 5.054448 16 C 1.739513 4.226190 7.166574 2.939954 4.253721 17 C 1.715735 6.330063 9.535973 4.994587 5.905721 18 C 2.544209 6.351227 8.793633 4.094436 5.323421 19 C 8.192200 11.590938 12.288602 8.010109 9.161399 20 C 3.984201 7.639253 9.498605 4.775619 6.034150 21 C 4.702319 8.726765 10.852362 6.096184 7.023323 22 C 6.076496 9.955782 11.653994 6.985406 7.936043 23 C 6.767349 10.230070 11.244396 6.794665 7.990434 24 C 6.296807 9.323600 9.942834 5.638550 7.133535 25 C 4.981339 8.001690 9.000055 4.499689 6.108490 26 C 5.261466 2.376907 3.625450 2.355150 3.032576 27 C 6.423566 3.626473 2.347800 2.643858 3.670734 28 C 7.592380 4.081050 1.341955 4.029755 4.695450 29 C 7.833952 3.618052 2.350530 4.942725 5.176546 30 C 6.917100 2.344368 3.608288 4.794485 4.743186 31 C 5.596704 1.356071 4.067210 3.683607 3.709829 32 H 7.954278 6.967475 6.899092 4.785022 3.122804 33 H 6.805607 3.486272 4.993080 4.257191 2.137746 34 H 4.132659 4.786501 5.737792 0.975652 3.188605 35 H 2.838793 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239301 10.615440 6.058727 6.829384 37 H 4.426879 8.731075 11.375595 6.594139 7.267550 38 H 6.775035 10.816716 12.700932 8.005904 8.782209 39 H 7.122251 9.768104 9.788079 5.827865 7.466582 40 H 4.922788 7.383780 7.992927 3.651828 5.615003 41 H 6.564187 4.514709 2.591989 2.242775 3.770300 42 H 8.867645 4.506202 2.593014 5.986459 6.146332 43 H 7.354626 2.554323 4.508660 5.764023 5.476171 44 H 4.164304 2.314246 6.132166 3.359784 2.074627 45 H 3.481107 3.835660 6.773971 2.735913 2.038921 46 H 4.215613 4.653038 5.478075 2.613221 5.170096 47 H 3.470071 4.394506 6.577951 3.936960 5.960058 48 H 4.611217 3.475400 4.884446 3.350822 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406661 0.000000 9 N 9.158921 11.224308 7.634765 0.000000 10 C 1.321493 1.358091 5.699096 9.908395 0.000000 11 C 2.204736 1.319930 5.655030 11.321295 2.084722 12 C 2.427756 3.601762 3.378366 10.062854 3.467303 13 C 3.305711 4.411513 2.978560 10.030032 4.294134 14 C 4.601688 5.898795 2.479990 10.056641 5.722392 15 C 5.736605 6.932296 3.173275 10.363452 6.779836 16 C 4.681176 6.415654 1.303872 8.895480 5.954643 17 C 5.979711 8.013047 2.306442 7.761698 7.296516 18 C 5.196125 7.335225 1.378391 6.864399 6.497907 19 C 8.220274 10.347222 6.488971 1.162684 9.055894 20 C 5.585041 7.826861 2.462587 5.394847 6.797292 21 C 6.485858 8.745973 3.731880 4.832665 7.653273 22 C 7.216293 9.466100 4.877220 3.510043 8.270848 23 C 7.159007 9.356822 5.091051 2.592506 8.116377 24 C 6.348160 8.498182 4.251778 3.513082 7.307223 25 C 5.511268 7.695685 2.870735 4.835946 6.608214 26 C 4.061640 4.396075 4.436532 11.371202 4.692273 27 C 4.445005 4.492913 5.196915 11.546143 4.820960 28 C 5.540767 5.088468 6.546516 12.862524 5.686707 29 C 6.233796 5.569520 7.218165 13.948924 6.370596 30 C 5.967478 5.487222 6.696534 13.814737 6.273236 31 C 4.950140 4.922772 5.370145 12.591617 5.485171 32 H 2.100013 2.149920 6.310253 9.592466 1.081600 33 H 3.233526 2.147043 6.159782 12.272515 3.144870 34 H 3.195934 4.960894 1.948205 8.181631 4.320567 35 H 5.083249 6.149409 3.323126 10.952240 6.148006 36 H 6.845881 8.901796 3.349730 7.715264 8.146571 37 H 6.841807 9.064203 4.071619 5.636330 8.036723 38 H 8.041117 10.273510 5.836195 3.489286 9.063541 39 H 6.622124 8.649378 4.892459 3.495360 7.458056 40 H 5.113582 7.185465 2.522718 5.651198 6.186878 41 H 4.224862 4.530431 4.941352 10.740951 4.604357 42 H 7.184548 6.300253 8.291609 14.951844 7.201570 43 H 6.762872 6.169270 7.455339 14.724569 7.046103 44 H 3.255140 3.966814 4.099970 10.999731 4.117017 45 H 2.502612 4.183026 2.764897 9.243794 3.735768 46 H 5.630404 6.945449 2.992437 9.638446 6.652172 47 H 6.629849 7.923924 3.467630 10.533782 7.737183 48 H 6.094500 6.953717 4.181374 11.328573 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447447 2.969357 2.523794 1.504031 2.481515 17 C 7.206096 4.787709 4.820758 3.915364 4.675139 18 C 6.660404 4.388103 4.276861 3.672043 4.348349 19 C 10.358165 8.983860 8.944987 8.925042 9.262465 20 C 7.370167 5.371393 5.292236 4.935460 5.478757 21 C 8.355641 6.411082 6.535342 6.147801 6.770607 22 C 9.234060 7.494137 7.604147 7.346409 7.885149 23 C 9.239046 7.691964 7.643397 7.547168 7.933279 24 C 8.355018 6.849483 6.613072 6.601597 6.869295 25 C 7.379491 5.649056 5.356421 5.239244 5.559551 26 C 3.316250 2.517184 1.524913 2.537656 2.999820 27 C 3.716689 3.582795 2.533334 3.623906 3.667924 28 C 4.391822 4.724889 3.809145 4.772099 4.662098 29 C 4.720396 5.084929 4.352898 5.125935 5.100759 30 C 4.405553 4.397897 3.851229 4.424036 4.641584 31 C 3.710744 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221414 6.623565 7.629427 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332833 2.645471 1.924003 2.496191 3.096279 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126076 5.746104 5.880049 4.951643 5.674290 37 H 8.595747 6.557817 6.822924 6.312852 7.049849 38 H 10.069777 8.353943 8.565236 8.278076 8.865378 39 H 8.606161 7.310098 6.956977 7.078419 7.210540 40 H 6.832056 5.162996 4.640565 4.613820 4.785036 41 H 3.981559 3.819017 2.722644 3.864015 3.820951 42 H 5.553791 6.132876 5.436723 6.177139 6.065355 43 H 5.064016 5.079076 4.700319 5.098261 5.354075 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722973 3.030870 2.503319 3.718857 1.402549 22 C 5.979247 4.408029 3.774829 2.452903 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802350 24 C 5.543670 4.943058 3.763991 2.454113 2.424421 25 C 4.159894 3.762589 2.486173 3.720729 1.401893 26 C 3.865470 6.248568 5.763375 10.314051 6.775111 27 C 4.875676 7.243434 6.564564 10.553805 7.385978 28 C 6.130566 8.535672 7.917333 11.890653 8.766155 29 C 6.579041 8.991061 8.560671 12.937356 9.560425 30 C 5.872800 8.217205 7.969609 12.752477 9.104711 31 C 4.530560 6.854916 6.616142 11.508978 7.774887 32 H 6.732517 7.881503 6.995815 8.833128 7.081978 33 H 5.738244 7.638323 7.222414 11.280739 8.078414 34 H 2.456342 4.208238 3.193654 7.119449 3.801506 35 H 2.118839 4.260536 4.331868 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606814 2.938858 37 H 4.829096 2.744593 2.729525 4.584514 2.162162 38 H 6.867998 5.073084 4.649780 2.672765 3.408477 39 H 6.186006 5.882189 4.633842 2.675366 3.408082 40 H 3.779257 4.031219 2.684855 4.595675 2.150788 41 H 4.893434 7.143099 6.287794 9.791639 6.922746 42 H 7.643647 10.057949 9.637378 13.955931 10.631109 43 H 6.516696 8.774826 8.669030 13.644154 9.878810 44 H 3.395147 5.153375 5.022547 9.905015 6.144472 45 H 2.546483 3.916794 3.536383 8.150679 4.488622 46 H 2.767613 4.804076 4.193191 8.574694 5.087848 47 H 2.691682 4.484075 4.393338 9.424759 5.576535 48 H 3.436137 5.708145 5.405113 10.243413 6.527933 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045139 9.089741 9.051074 7.944752 6.731755 27 C 8.715151 9.626740 9.389008 8.169843 7.082008 28 C 10.098558 11.010804 10.749376 9.508529 8.444366 29 C 10.856279 11.868257 11.733481 10.547268 9.401753 30 C 10.335036 11.446588 11.474311 10.382451 9.148593 31 C 8.979835 10.114786 10.203104 9.163133 7.898172 32 H 7.841815 8.290673 8.035509 7.286003 6.779441 33 H 9.094851 10.055954 10.113109 9.207911 8.153722 34 H 5.126639 6.019107 5.867293 4.751554 3.563616 35 H 6.803737 8.074427 8.405832 7.547948 6.172320 36 H 2.933473 4.253045 5.274659 5.284449 4.287810 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156595 1.084804 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269443 9.066410 8.697488 7.426850 6.440286 42 H 11.933873 12.934991 12.771596 11.564889 10.440966 43 H 11.062554 12.226346 12.337339 11.291438 10.024912 44 H 7.106661 8.266961 8.584611 7.808153 6.570852 45 H 5.425590 6.531690 6.839280 6.122452 4.929029 46 H 6.445984 7.431458 7.308717 6.148448 4.918955 47 H 6.776856 7.930187 8.081787 7.112788 5.802203 48 H 7.834092 8.936225 8.936446 7.821900 6.540016 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508007 7.280129 7.282968 33 H 3.139219 3.621662 4.036806 4.063081 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302258 8.319310 9.606207 10.030538 9.211752 37 H 8.342906 9.153855 10.523895 11.167583 10.521986 38 H 10.066880 10.649204 12.035382 12.863349 12.395644 39 H 8.171886 8.212929 9.498094 10.629495 10.606093 40 H 5.914391 6.148766 7.488454 8.494799 8.333441 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323265 3.655694 4.738548 5.443705 5.226119 47 H 4.009955 4.730028 5.643919 5.965030 5.411110 48 H 2.667389 3.193271 3.931821 4.240537 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951174 4.913302 0.000000 35 H 2.828818 7.122947 4.811887 3.496324 0.000000 36 H 7.851836 8.679553 8.565724 5.249575 5.203898 37 H 9.143927 8.289979 9.273629 5.652652 6.815319 38 H 11.048062 9.038358 10.897449 7.041310 8.943662 39 H 9.463303 7.351578 9.479791 5.038499 8.087404 40 H 7.142065 6.430406 7.563279 2.781847 5.629945 41 H 3.369128 5.308142 4.159719 3.167093 4.521331 42 H 3.390762 8.069717 4.830285 6.932729 6.061384 43 H 2.135737 8.075733 4.155198 6.558952 4.571774 44 H 2.797205 5.152399 2.705773 3.635792 2.575764 45 H 4.102273 4.582244 3.800278 2.549818 3.015032 46 H 4.249161 7.395445 6.230512 2.672562 3.062344 47 H 4.431902 8.581354 6.845222 3.908538 2.517635 48 H 3.069273 7.893228 5.738729 3.764927 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316964 0.000000 38 H 4.715529 2.459454 0.000000 39 H 6.298289 4.957897 4.302202 0.000000 40 H 4.757956 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819098 10.110493 7.368285 5.462738 42 H 11.093419 12.250880 13.935322 11.605987 9.513791 43 H 9.719749 11.166030 13.144051 11.567532 9.251529 44 H 6.045263 7.113604 9.073875 8.325010 6.127905 45 H 4.822910 5.519225 7.348713 6.698111 4.618124 46 H 5.815407 6.883752 8.458293 6.373368 4.036110 47 H 5.374396 6.967066 8.861956 7.529241 5.141391 48 H 6.704205 8.114515 9.926688 8.087073 5.700471 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518986 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496663 6.399373 6.061006 4.768274 4.400705 47 H 4.899459 6.879767 5.990691 4.923654 4.818292 48 H 3.557227 5.138035 4.550288 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823843348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000018 -0.000018 0.000023 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2874 34. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 -0.000000951 -0.000000848 2 9 0.000000016 -0.000000207 -0.000000193 3 9 0.000000939 0.000001284 0.000000540 4 8 0.000000214 0.000000346 0.000000131 5 7 -0.000000586 0.000000285 0.000000349 6 7 -0.000000573 0.000000367 0.000000849 7 7 -0.000000971 0.000000648 0.000001017 8 7 0.000000087 -0.000000385 -0.000000224 9 7 -0.000000294 -0.000000107 0.000000126 10 6 -0.000000826 0.000000574 0.000001066 11 6 -0.000000528 0.000000613 0.000000781 12 6 -0.000000512 -0.000000197 0.000000175 13 6 0.000000218 0.000000195 -0.000000017 14 6 0.000000224 -0.000000348 -0.000000272 15 6 0.000000802 -0.000000132 -0.000000540 16 6 -0.000000143 -0.000000415 -0.000000577 17 6 -0.000000196 -0.000000961 -0.000000711 18 6 -0.000000085 -0.000000678 -0.000000399 19 6 -0.000000117 -0.000000273 0.000000179 20 6 -0.000000114 -0.000000508 -0.000000386 21 6 -0.000000514 -0.000000680 -0.000000523 22 6 -0.000000557 -0.000000589 -0.000000204 23 6 -0.000000286 -0.000000258 -0.000000195 24 6 -0.000000042 0.000000002 -0.000000289 25 6 0.000000034 -0.000000166 -0.000000095 26 6 0.000000306 0.000000321 0.000000097 27 6 0.000000541 0.000000713 0.000000267 28 6 0.000000727 0.000000869 0.000000440 29 6 0.000000641 0.000000779 0.000000250 30 6 0.000000419 0.000000379 0.000000060 31 6 0.000000242 0.000000144 0.000000084 32 1 -0.000000960 0.000000796 0.000001226 33 1 -0.000000563 0.000000371 0.000000716 34 1 0.000000147 0.000000172 0.000000067 35 1 0.000000169 -0.000000452 -0.000000475 36 1 -0.000000358 -0.000001253 -0.000000829 37 1 -0.000000635 -0.000000987 -0.000000506 38 1 -0.000000689 -0.000000826 -0.000000248 39 1 0.000000221 0.000000206 0.000000106 40 1 0.000000255 0.000000029 -0.000000090 41 1 0.000000588 0.000000841 0.000000361 42 1 0.000000788 0.000000928 0.000000342 43 1 0.000000340 0.000000246 -0.000000003 44 1 -0.000000476 -0.000000212 0.000000086 45 1 -0.000000513 -0.000000226 0.000000116 46 1 0.000000849 0.000000066 -0.000000467 47 1 0.000000871 -0.000000375 -0.000000832 48 1 0.000000913 0.000000011 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000057 Search for a local minimum. Step number 134 out of a maximum of 270 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 134 DE= 5.09D-11 DEPred=-2.81D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.49409369D-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= 2.47670425D-03 Quartic linear search produced a step of -0.84109. Iteration 1 RMS(Cart)= 0.00004063 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 -0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 -0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 -0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 -0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 -0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 -0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 -0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 -0.00000 0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 -0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 -0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 -0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 -0.00000 0.00000 -0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 0.00000 2.07363 A51 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 -0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 0.00000 2.10098 A56 2.09052 0.00000 -0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 0.00000 -0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 -0.00000 0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 -0.00000 0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 0.00000 2.10022 A63 2.10854 0.00000 -0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 -0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 -0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 -0.00000 0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 0.00000 2.07178 A73 2.07600 -0.00000 -0.00000 0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 0.00000 -0.00000 2.06347 A76 2.09850 0.00000 -0.00000 0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 0.00000 -0.00000 0.00000 -0.00000 2.12070 A80 2.08028 0.00000 -0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 -0.00000 0.00000 2.08423 A82 2.05153 -0.00000 -0.00000 0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 -0.00000 0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 -0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 0.00000 0.00001 -0.00000 0.00000 3.11733 D3 0.00706 -0.00000 -0.00000 0.00000 0.00000 0.00707 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00001 0.00000 0.00001 1.23066 D6 -0.87695 0.00000 0.00001 0.00000 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00001 0.00000 0.00001 -2.97332 D8 0.00297 -0.00000 -0.00000 0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 -0.00000 0.00000 3.11116 D10 -0.00452 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-3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 0.00000 0.00175 D121 3.13892 -0.00000 -0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 -0.00000 0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.534100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961554 7.975968 6.687834 2 9 0 -2.023076 10.801308 2.789512 3 9 0 2.366681 9.389056 -0.064355 4 8 0 1.086731 8.436998 4.451645 5 7 0 1.114466 11.198082 5.101789 6 7 0 2.091488 10.926244 5.993002 7 7 0 2.730197 12.591051 4.598075 8 7 0 -0.482870 7.381288 6.490171 9 7 0 3.758072 4.204106 11.986493 10 6 0 3.034031 11.786244 5.648970 11 6 0 1.514391 12.187886 4.279502 12 6 0 -0.113718 10.439115 5.102064 13 6 0 -0.055710 9.197589 4.168442 14 6 0 -1.347730 8.334935 4.370521 15 6 0 -1.352026 7.106936 3.450614 16 6 0 -1.466690 7.890382 5.802418 17 6 0 -2.180344 7.281633 8.048480 18 6 0 -0.859627 7.036328 7.770413 19 6 0 2.978126 4.688852 11.273374 20 6 0 0.127339 6.443664 8.683990 21 6 0 -0.105070 6.381619 10.065756 22 6 0 0.823512 5.805764 10.917171 23 6 0 2.016628 5.283154 10.397747 24 6 0 2.264219 5.348851 9.020063 25 6 0 1.326458 5.924078 8.176596 26 6 0 0.056270 9.652059 2.717140 27 6 0 1.174314 9.306649 1.956445 28 6 0 1.280407 9.737410 0.642400 29 6 0 0.304995 10.513590 0.034951 30 6 0 -0.814915 10.866133 0.781476 31 6 0 -0.918333 10.434429 2.093902 32 1 0 3.973732 11.838105 6.182010 33 1 0 0.894718 12.578363 3.484231 34 1 0 0.938639 8.021954 5.322107 35 1 0 -2.212216 8.961751 4.133335 36 1 0 -2.730395 7.073629 8.954855 37 1 0 -1.012206 6.804199 10.485764 38 1 0 0.637322 5.764886 11.985034 39 1 0 3.188290 4.946552 8.618755 40 1 0 1.513913 5.969471 7.109682 41 1 0 1.956508 8.704834 2.401818 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610091 11.470832 0.359338 44 1 0 -0.937215 11.094419 4.812067 45 1 0 -0.271818 10.114800 6.132281 46 1 0 -0.462522 6.499241 3.630772 47 1 0 -2.238523 6.494180 3.634456 48 1 0 -1.357598 7.412355 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905120 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647762 4.245414 4.789462 0.000000 5 N 5.432448 3.917680 5.615128 2.836731 0.000000 6 N 5.892381 5.216090 6.255418 3.095427 1.350085 7 N 7.619850 5.391445 5.667730 4.469740 2.191958 8 N 2.556675 5.269122 7.423805 2.780963 4.364287 9 N 9.351797 12.709414 13.192521 9.045848 10.163834 10 C 7.179448 5.892446 6.231689 4.054998 2.080882 11 C 6.601090 4.081217 5.237265 3.779111 1.347518 12 C 4.085575 3.020716 5.826396 2.423343 1.443769 13 C 4.035297 2.888579 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880148 2.437949 3.846398 15 C 3.718250 3.812578 5.602844 2.952738 5.054447 16 C 1.739513 4.226187 7.166574 2.939954 4.253719 17 C 1.715735 6.330054 9.535971 4.994583 5.905703 18 C 2.544208 6.351225 8.793632 4.094435 5.323419 19 C 8.192198 11.590947 12.288608 8.010116 9.161429 20 C 3.984200 7.639255 9.498606 4.775620 6.034159 21 C 4.702320 8.726748 10.852345 6.096164 7.023287 22 C 6.076496 9.955770 11.653980 6.985392 7.936020 23 C 6.767347 10.230076 11.244400 6.794672 7.990459 24 C 6.296804 9.323624 9.942857 5.638579 7.133605 25 C 4.981336 8.001714 9.000078 4.499721 6.108560 26 C 5.261459 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670734 28 C 7.592376 4.081050 1.341955 4.029755 4.695450 29 C 7.833947 3.618052 2.350530 4.942726 5.176546 30 C 6.917092 2.344368 3.608288 4.794485 4.743185 31 C 5.596694 1.356071 4.067210 3.683607 3.709828 32 H 7.954253 6.967473 6.899096 4.785025 3.122804 33 H 6.805581 3.486269 4.993077 4.257189 2.137746 34 H 4.132653 4.786502 5.737791 0.975652 3.188612 35 H 2.838792 2.285959 6.226515 3.355553 4.123820 36 H 2.450925 7.239292 10.615438 6.058723 6.829362 37 H 4.426880 8.731038 11.375560 6.594100 7.267471 38 H 6.775036 10.816694 12.700908 8.005878 8.782160 39 H 7.122247 9.768141 9.788120 5.827914 7.466688 40 H 4.922782 7.383821 7.992971 3.651895 5.615120 41 H 6.564184 4.514709 2.591989 2.242775 3.770301 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354616 2.554323 4.508660 5.764023 5.476170 44 H 4.164274 2.314246 6.132168 3.359784 2.074628 45 H 3.481080 3.835661 6.773971 2.735911 2.038921 46 H 4.215627 4.653045 5.478082 2.613220 5.170096 47 H 3.470099 4.394508 6.577949 3.936959 5.960058 48 H 4.611233 3.475408 4.884441 3.350815 5.266374 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406673 0.000000 9 N 9.158962 11.224353 7.634764 0.000000 10 C 1.321493 1.358091 5.699109 9.908443 0.000000 11 C 2.204736 1.319930 5.655041 11.321331 2.084722 12 C 2.427756 3.601762 3.378375 10.062875 3.467303 13 C 3.305712 4.411514 2.978563 10.030042 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722394 15 C 5.736605 6.932296 3.173264 10.363433 6.779836 16 C 4.681176 6.415652 1.303872 8.895479 5.954643 17 C 5.979693 8.013029 2.306443 7.761695 7.296497 18 C 5.196125 7.335224 1.378391 6.864398 6.497907 19 C 8.220311 10.347263 6.488970 1.162684 9.055938 20 C 5.585053 7.826873 2.462587 5.394847 6.797305 21 C 6.485816 8.745932 3.731874 4.832666 7.653230 22 C 7.216268 9.466073 4.877216 3.510043 8.270820 23 C 7.159039 9.356855 5.091051 2.592506 8.116413 24 C 6.348248 8.498269 4.251782 3.513081 7.307319 25 C 5.511354 7.695767 2.870741 4.835945 6.608304 26 C 4.061642 4.396075 4.436534 11.371211 4.692274 27 C 4.445007 4.492914 5.196916 11.546151 4.820962 28 C 5.540769 5.088469 6.546516 12.862531 5.686709 29 C 6.233797 5.569520 7.218166 13.948932 6.370597 30 C 5.967478 5.487221 6.696536 13.814746 6.273236 31 C 4.950140 4.922771 5.370147 12.591626 5.485170 32 H 2.100013 2.149920 6.310268 9.592522 1.081600 33 H 3.233526 2.147043 6.159790 12.272548 3.144870 34 H 3.195945 4.960902 1.948207 8.181638 4.320577 35 H 5.083253 6.149411 3.323127 10.952242 6.148009 36 H 6.845858 8.901772 3.349730 7.715258 8.146547 37 H 6.841717 9.064112 4.071608 5.636331 8.036628 38 H 8.041061 10.273452 5.836189 3.489286 9.063479 39 H 6.622256 8.649514 4.892466 3.495359 7.458204 40 H 5.113724 7.185600 2.522729 5.651199 6.187026 41 H 4.224865 4.530433 4.941353 10.740958 4.604361 42 H 7.184550 6.300253 8.291610 14.951852 7.201571 43 H 6.762871 6.169269 7.455341 14.724578 7.046102 44 H 3.255140 3.966814 4.099976 10.999751 4.117017 45 H 2.502610 4.183026 2.764908 9.243815 3.735767 46 H 5.630405 6.945451 2.992421 9.638420 6.652173 47 H 6.629851 7.923924 3.467619 10.533760 7.737185 48 H 6.094498 6.953715 4.181364 11.328552 6.997409 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206078 4.787692 4.820752 3.915364 4.675147 18 C 6.660402 4.388100 4.276859 3.672042 4.348344 19 C 10.358198 8.983879 8.944995 8.925040 9.262446 20 C 7.370176 5.371399 5.292238 4.935458 5.478747 21 C 8.355604 6.411052 6.535323 6.147793 6.770605 22 C 9.234036 7.494118 7.604134 7.346402 7.885143 23 C 9.239073 7.691980 7.643404 7.547167 7.933262 24 C 8.355092 6.849532 6.613100 6.601600 6.869269 25 C 7.379562 5.649107 5.356450 5.239248 5.559526 26 C 3.316249 2.517184 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623906 3.667924 28 C 4.391821 4.724889 3.809145 4.772098 4.662099 29 C 4.720395 5.084929 4.352898 5.125935 5.100762 30 C 4.405552 4.397897 3.851229 4.424036 4.641588 31 C 3.710742 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221416 6.623568 7.629428 33 H 1.081168 2.865434 3.577861 4.880652 5.914854 34 H 4.332840 2.645475 1.924004 2.496188 3.096270 35 H 4.931218 2.743124 2.169647 1.093842 2.155545 36 H 8.126053 5.746084 5.880042 4.951644 5.674300 37 H 8.595665 6.557752 6.822885 6.312839 7.049855 38 H 10.069726 8.353906 8.565212 8.278067 8.865377 39 H 8.606275 7.310173 6.957022 7.078426 7.210507 40 H 6.832174 5.163083 4.640620 4.613830 4.784998 41 H 3.981559 3.819018 2.722644 3.864014 3.820949 42 H 5.553790 6.132876 5.436723 6.177138 6.065357 43 H 5.064014 5.079077 4.700319 5.098261 5.354080 44 H 2.736726 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057203 4.220067 2.781307 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829179 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452903 2.424597 23 C 6.328363 5.208411 4.271925 1.429824 2.802348 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720729 1.401893 26 C 3.865469 6.248563 5.763374 10.314059 6.775112 27 C 4.875676 7.243431 6.564563 10.553812 7.385979 28 C 6.130566 8.535669 7.917332 11.890660 8.766156 29 C 6.579040 8.991057 8.560670 12.937363 9.560426 30 C 5.872798 8.217199 7.969607 12.752485 9.104712 31 C 4.530558 6.854909 6.616140 11.508986 7.774888 32 H 6.732517 7.881484 6.995816 8.833178 7.081993 33 H 5.738240 7.638306 7.222411 11.280768 8.078421 34 H 2.456342 4.208234 3.193653 7.119456 3.801507 35 H 2.118839 4.260536 4.331868 9.807011 5.702871 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829087 2.744603 2.729523 4.584515 2.162161 38 H 6.867993 5.073088 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031209 2.684854 4.595676 2.150788 41 H 4.893434 7.143097 6.287793 9.791646 6.922747 42 H 7.643646 10.057946 9.637377 13.955938 10.631110 43 H 6.516694 8.774820 8.669028 13.644162 9.878811 44 H 3.395142 5.153355 5.022542 9.905033 6.144476 45 H 2.546480 3.916774 3.536380 8.150699 4.488628 46 H 2.767612 4.804081 4.193182 8.574668 5.087832 47 H 2.691685 4.484091 4.393337 9.424739 5.576526 48 H 3.436137 5.708153 5.405108 10.243393 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045121 9.089728 9.051080 7.944777 6.731781 27 C 8.715133 9.626726 9.389013 8.169869 7.082034 28 C 10.098540 11.010790 10.749381 9.508553 8.444390 29 C 10.856261 11.868244 11.733486 10.547291 9.401776 30 C 10.335018 11.446575 11.474316 10.382475 9.148616 31 C 8.979818 10.114773 10.203110 9.163157 7.898197 32 H 7.841769 8.290644 8.035550 7.286110 6.779539 33 H 9.094816 10.055931 10.113132 9.207976 8.153784 34 H 5.126620 6.019094 5.867299 4.751581 3.563649 35 H 6.803732 8.074424 8.405834 7.547955 6.172327 36 H 2.933482 4.253049 5.274653 5.284438 4.287798 37 H 1.085300 2.133740 3.390451 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269425 9.066395 8.697493 7.426876 6.440313 42 H 11.933856 12.934977 12.771601 11.564912 10.440989 43 H 11.062537 12.226334 12.337345 11.291461 10.024934 44 H 7.106631 8.266942 8.584626 7.808199 6.570898 45 H 5.425558 6.531670 6.839297 6.122503 4.929083 46 H 6.445978 7.431447 7.308693 6.148413 4.918920 47 H 6.776866 7.930190 8.081769 7.112751 5.802166 48 H 7.834087 8.936217 8.936428 7.821875 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665722 6.508010 7.280131 7.282969 33 H 3.139216 3.621659 4.036802 4.063077 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040593 4.998669 5.053841 4.100497 36 H 7.302252 8.319307 9.606205 10.030534 9.211746 37 H 8.342869 9.153819 10.523859 11.167547 10.521950 38 H 10.066856 10.649179 12.035358 12.863324 12.395620 39 H 8.171929 8.212973 9.498136 10.629535 10.606132 40 H 5.914440 6.148815 7.488499 8.494841 8.333482 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913802 4.970039 4.038903 45 H 3.461930 4.492439 5.717571 6.137523 5.430522 46 H 3.323271 3.655700 4.738555 5.443713 5.226128 47 H 4.009955 4.730027 5.643918 5.965030 5.411111 48 H 2.667389 3.193266 3.931817 4.240539 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951185 4.913306 0.000000 35 H 2.828816 7.122951 4.811887 3.496324 0.000000 36 H 7.851829 8.679529 8.565703 5.249570 5.203899 37 H 9.143890 8.289879 9.273553 5.652617 6.815306 38 H 11.048039 9.038291 10.897401 7.041288 8.943656 39 H 9.463343 7.351745 9.479892 5.038544 8.087415 40 H 7.142109 6.430564 7.563382 2.781915 5.629957 41 H 3.369128 5.308147 4.159716 3.167092 4.521330 42 H 3.390762 8.069719 4.830282 6.932728 6.061381 43 H 2.135737 8.075733 4.155195 6.558952 4.571772 44 H 2.797206 5.152399 2.705775 3.635795 2.575767 45 H 4.102273 4.582243 3.800278 2.549822 3.015037 46 H 4.249169 7.395447 6.230513 2.672550 3.062344 47 H 4.431903 8.581356 6.845220 3.908531 2.517633 48 H 3.069278 7.893226 5.738727 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.715539 2.459456 0.000000 39 H 6.298274 4.957898 4.302202 0.000000 40 H 4.757939 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819063 10.110468 7.368330 5.462791 42 H 11.093416 12.250845 13.935298 11.606026 9.513831 43 H 9.719742 11.165994 13.144028 11.567569 9.251568 44 H 6.045241 7.113540 9.073838 8.325079 6.127981 45 H 4.822888 5.519155 7.348673 6.698186 4.618214 46 H 5.815413 6.883754 8.458287 6.373324 4.036058 47 H 5.374416 6.967093 8.861969 7.529189 5.141331 48 H 6.704215 8.114516 9.926684 8.087042 5.700438 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460163 5.969719 4.518987 0.000000 45 H 4.568347 7.196539 6.079199 1.773519 0.000000 46 H 3.496667 6.399382 6.061015 4.768276 4.400702 47 H 4.899457 6.879766 5.990692 4.923654 4.818293 48 H 3.557218 5.138037 4.550295 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820312876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000015 0.000015 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2961 2800. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1284 222. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000000997 -0.000000809 2 9 -0.000000005 -0.000000198 -0.000000166 3 9 0.000000945 0.000001277 0.000000548 4 8 0.000000225 0.000000289 0.000000178 5 7 -0.000000577 0.000000262 0.000000556 6 7 -0.000000672 0.000000379 0.000000700 7 7 -0.000000818 0.000000696 0.000001064 8 7 0.000000004 -0.000000387 -0.000000184 9 7 -0.000000253 -0.000000123 0.000000165 10 6 -0.000000821 0.000000591 0.000001062 11 6 -0.000000684 0.000000460 0.000000737 12 6 -0.000000375 -0.000000092 0.000000153 13 6 0.000000123 0.000000099 -0.000000013 14 6 0.000000300 -0.000000243 -0.000000420 15 6 0.000000729 -0.000000172 -0.000000573 16 6 0.000000127 -0.000000524 -0.000000471 17 6 -0.000000064 -0.000000946 -0.000000658 18 6 -0.000000058 -0.000000657 -0.000000513 19 6 -0.000000382 -0.000000110 -0.000000066 20 6 -0.000000176 -0.000000470 -0.000000405 21 6 -0.000000493 -0.000000816 -0.000000499 22 6 -0.000000458 -0.000000646 -0.000000269 23 6 -0.000000183 -0.000000323 -0.000000096 24 6 -0.000000021 -0.000000015 -0.000000062 25 6 0.000000045 -0.000000032 -0.000000098 26 6 0.000000325 0.000000304 0.000000084 27 6 0.000000512 0.000000704 0.000000308 28 6 0.000000726 0.000000893 0.000000389 29 6 0.000000660 0.000000756 0.000000261 30 6 0.000000394 0.000000381 0.000000089 31 6 0.000000269 0.000000144 0.000000034 32 1 -0.000000962 0.000000791 0.000001228 33 1 -0.000000570 0.000000420 0.000000700 34 1 0.000000167 0.000000205 0.000000041 35 1 0.000000185 -0.000000386 -0.000000449 36 1 -0.000000386 -0.000001215 -0.000000842 37 1 -0.000000642 -0.000001039 -0.000000516 38 1 -0.000000704 -0.000000840 -0.000000314 39 1 0.000000194 0.000000254 0.000000097 40 1 0.000000267 0.000000037 -0.000000072 41 1 0.000000592 0.000000838 0.000000360 42 1 0.000000792 0.000000933 0.000000337 43 1 0.000000345 0.000000250 0.000000002 44 1 -0.000000487 -0.000000209 0.000000086 45 1 -0.000000538 -0.000000244 0.000000097 46 1 0.000000863 0.000000080 -0.000000464 47 1 0.000000873 -0.000000373 -0.000000816 48 1 0.000000903 0.000000017 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000026 Search for a local minimum. Step number 135 out of a maximum of 270 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 135 DE= -6.00D-11 DEPred=-3.53D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.02281737D-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= 2.47670431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.753345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975961 6.687833 2 9 0 -2.023073 10.801313 2.789515 3 9 0 2.366676 9.389049 -0.064358 4 8 0 1.086727 8.436991 4.451642 5 7 0 1.114474 11.198075 5.101788 6 7 0 2.091497 10.926231 5.992999 7 7 0 2.730210 12.591038 4.598073 8 7 0 -0.482872 7.381292 6.490173 9 7 0 3.758079 4.204123 11.986495 10 6 0 3.034043 11.786227 5.648966 11 6 0 1.514401 12.187878 4.279503 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055711 9.197586 4.168441 14 6 0 -1.347734 8.334938 4.370522 15 6 0 -1.352040 7.106941 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180348 7.281628 8.048478 18 6 0 -0.859630 7.036328 7.770413 19 6 0 2.978131 4.688866 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105086 6.381590 10.065753 22 6 0 0.823498 5.805740 10.917168 23 6 0 2.016631 5.283165 10.397748 24 6 0 2.264237 5.348892 9.020069 25 6 0 1.326473 5.924115 8.176601 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306644 1.956444 28 6 0 1.280404 9.737406 0.642399 29 6 0 0.304993 10.513590 0.034951 30 6 0 -0.814915 10.866135 0.781478 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973745 11.838084 6.182004 33 1 0 0.894728 12.578360 3.484233 34 1 0 0.938636 8.021951 5.322106 35 1 0 -2.212218 8.961759 4.133341 36 1 0 -2.730400 7.073623 8.954853 37 1 0 -1.012237 6.804142 10.485759 38 1 0 0.637296 5.764838 11.985028 39 1 0 3.188321 4.946619 8.618764 40 1 0 1.513940 5.969531 7.109691 41 1 0 1.956504 8.704827 2.401815 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610089 11.470837 0.359341 44 1 0 -0.937207 11.094420 4.812067 45 1 0 -0.271814 10.114798 6.132281 46 1 0 -0.462537 6.499242 3.630765 47 1 0 -2.238538 6.494188 3.634458 48 1 0 -1.357616 7.412362 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432458 3.917682 5.615127 2.836731 0.000000 6 N 5.892390 5.216091 6.255415 3.095425 1.350085 7 N 7.619859 5.391447 5.667729 4.469741 2.191957 8 N 2.556675 5.269121 7.423805 2.780962 4.364282 9 N 9.351798 12.709409 13.192518 9.045844 10.163818 10 C 7.179457 5.892448 6.231686 4.054998 2.080883 11 C 6.601099 4.081220 5.237264 3.779112 1.347518 12 C 4.085584 3.020716 5.826395 2.423343 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718244 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253720 17 C 1.715735 6.330056 9.535972 4.994584 5.905708 18 C 2.544209 6.351225 8.793633 4.094435 5.323419 19 C 8.192199 11.590942 12.288605 8.010112 9.161414 20 C 3.984201 7.639253 9.498606 4.775619 6.034153 21 C 4.702319 8.726756 10.852353 6.096174 7.023304 22 C 6.076495 9.955775 11.653987 6.985399 7.936031 23 C 6.767348 10.230072 11.244398 6.794668 7.990447 24 C 6.296805 9.323611 9.942846 5.638565 7.133570 25 C 4.981338 8.001701 9.000067 4.499705 6.108525 26 C 5.261462 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917095 2.344368 3.608288 4.794485 4.743186 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954262 6.967475 6.899092 4.785024 3.122805 33 H 6.805591 3.486272 4.993078 4.257191 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285957 6.226517 3.355553 4.123818 36 H 2.450924 7.239294 10.615439 6.058724 6.829368 37 H 4.426879 8.731056 11.375577 6.594119 7.267509 38 H 6.775035 10.816705 12.700920 8.005891 8.782184 39 H 7.122249 9.768122 9.788100 5.827890 7.466637 40 H 4.922785 7.383800 7.992950 3.651862 5.615062 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476171 44 H 4.164286 2.314246 6.132166 3.359784 2.074627 45 H 3.481090 3.835661 6.773970 2.735912 2.038921 46 H 4.215622 4.653040 5.478081 2.613222 5.170097 47 H 3.470087 4.394506 6.577952 3.936961 5.960059 48 H 4.611226 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406668 0.000000 9 N 9.158943 11.224332 7.634764 0.000000 10 C 1.321493 1.358091 5.699103 9.908421 0.000000 11 C 2.204736 1.319930 5.655036 11.321315 2.084722 12 C 2.427756 3.601762 3.378371 10.062865 3.467303 13 C 3.305711 4.411514 2.978562 10.030037 4.294135 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173270 10.363443 6.779837 16 C 4.681176 6.415653 1.303872 8.895479 5.954643 17 C 5.979698 8.013034 2.306442 7.761696 7.296502 18 C 5.196123 7.335223 1.378391 6.864398 6.497905 19 C 8.220294 10.347244 6.488970 1.162684 9.055918 20 C 5.585046 7.826866 2.462587 5.394847 6.797298 21 C 6.485836 8.745952 3.731877 4.832666 7.653250 22 C 7.216280 9.466086 4.877218 3.510043 8.270834 23 C 7.159024 9.356839 5.091051 2.592506 8.116396 24 C 6.348205 8.498227 4.251780 3.513082 7.307272 25 C 5.511311 7.695726 2.870738 4.835946 6.608259 26 C 4.061641 4.396076 4.436533 11.371207 4.692273 27 C 4.445005 4.492913 5.196916 11.546147 4.820960 28 C 5.540767 5.088468 6.546516 12.862528 5.686707 29 C 6.233796 5.569520 7.218166 13.948928 6.370596 30 C 5.967478 5.487222 6.696535 13.814742 6.273236 31 C 4.950140 4.922772 5.370146 12.591621 5.485171 32 H 2.100013 2.149920 6.310261 9.592496 1.081600 33 H 3.233526 2.147043 6.159786 12.272533 3.144870 34 H 3.195939 4.960899 1.948206 8.181635 4.320572 35 H 5.083251 6.149409 3.323127 10.952241 6.148007 36 H 6.845865 8.901779 3.349730 7.715260 8.146553 37 H 6.841760 9.064156 4.071614 5.636331 8.036673 38 H 8.041088 10.273480 5.836192 3.489286 9.063509 39 H 6.622192 8.649448 4.892462 3.495359 7.458132 40 H 5.113654 7.185534 2.522723 5.651198 6.186953 41 H 4.224862 4.530431 4.941353 10.740955 4.604357 42 H 7.184548 6.300253 8.291610 14.951848 7.201570 43 H 6.762872 6.169270 7.455340 14.724574 7.046103 44 H 3.255140 3.966814 4.099973 10.999742 4.117017 45 H 2.502611 4.183026 2.764903 9.243806 3.735768 46 H 5.630406 6.945451 2.992430 9.638433 6.652174 47 H 6.629851 7.923925 3.467624 10.533771 7.737185 48 H 6.094500 6.953718 4.181369 11.328563 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206084 4.787697 4.820754 3.915364 4.675144 18 C 6.660402 4.388100 4.276859 3.672042 4.348347 19 C 10.358183 8.983870 8.944991 8.925041 9.262456 20 C 7.370171 5.371395 5.292236 4.935459 5.478752 21 C 8.355622 6.411066 6.535332 6.147797 6.770606 22 C 9.234048 7.494127 7.604140 7.346405 7.885146 23 C 9.239060 7.691972 7.643400 7.547167 7.933271 24 C 8.355056 6.849508 6.613086 6.601598 6.869282 25 C 7.379527 5.649081 5.356435 5.239246 5.559539 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582794 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352897 5.125935 5.100761 30 C 4.405553 4.397897 3.851229 4.424035 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865433 3.577863 4.880653 5.914856 34 H 4.332837 2.645473 1.924004 2.496190 3.096276 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126060 5.746090 5.880044 4.951643 5.674297 37 H 8.595704 6.557784 6.822904 6.312845 7.049853 38 H 10.069751 8.353924 8.565223 8.278071 8.865378 39 H 8.606220 7.310136 6.957000 7.078422 7.210523 40 H 6.832116 5.163040 4.640593 4.613825 4.785017 41 H 3.981559 3.819017 2.722644 3.864016 3.820953 42 H 5.553791 6.132876 5.436723 6.177139 6.065357 43 H 5.064016 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714995 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469685 4.232170 0.000000 21 C 4.722970 3.030871 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452903 2.424597 23 C 6.328363 5.208412 4.271925 1.429824 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762586 2.486172 3.720729 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875677 7.243432 6.564563 10.553808 7.385978 28 C 6.130566 8.535670 7.917333 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752481 9.104711 31 C 4.530559 6.854911 6.616140 11.508982 7.774887 32 H 6.732517 7.881489 6.995814 8.833155 7.081985 33 H 5.738242 7.638311 7.222411 11.280754 8.078417 34 H 2.456342 4.208235 3.193653 7.119453 3.801506 35 H 2.118838 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829091 2.744597 2.729524 4.584514 2.162162 38 H 6.867996 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882185 4.633841 2.675365 3.408082 40 H 3.779260 4.031214 2.684854 4.595675 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922747 42 H 7.643646 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644158 9.878809 44 H 3.395144 5.153362 5.022543 9.905024 6.144473 45 H 2.546481 3.916780 3.536380 8.150690 4.488624 46 H 2.767613 4.804081 4.193188 8.574681 5.087841 47 H 2.691683 4.484085 4.393339 9.424748 5.576531 48 H 3.436137 5.708150 5.405111 10.243403 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051077 7.944764 6.731768 27 C 8.715142 9.626733 9.389010 8.169856 7.082021 28 C 10.098549 11.010797 10.749379 9.508541 8.444378 29 C 10.856270 11.868250 11.733483 10.547279 9.401765 30 C 10.335026 11.446581 11.474313 10.382463 9.148604 31 C 8.979826 10.114779 10.203107 9.163145 7.898184 32 H 7.841791 8.290658 8.035531 7.286058 6.779490 33 H 9.094833 10.055942 10.113121 9.207944 8.153753 34 H 5.126629 6.019100 5.867296 4.751567 3.563632 35 H 6.803734 8.074425 8.405833 7.547951 6.172323 36 H 2.933476 4.253046 5.274655 5.284443 4.287804 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156595 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697491 7.426863 6.440300 42 H 11.933864 12.934984 12.771598 11.564900 10.440977 43 H 11.062545 12.226340 12.337342 11.291449 10.024923 44 H 7.106645 8.266951 8.584619 7.808177 6.570875 45 H 5.425573 6.531680 6.839289 6.122478 4.929056 46 H 6.445982 7.431453 7.308706 6.148431 4.918939 47 H 6.776861 7.930188 8.081778 7.112769 5.802185 48 H 7.834090 8.936222 8.936437 7.821888 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508007 7.280130 7.282969 33 H 3.139219 3.621662 4.036804 4.063080 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302254 8.319308 9.606206 10.030535 9.211747 37 H 8.342887 9.153837 10.523877 11.167564 10.521967 38 H 10.066867 10.649191 12.035370 12.863336 12.395632 39 H 8.171907 8.212951 9.498115 10.629515 10.606112 40 H 5.914416 6.148791 7.488477 8.494821 8.333461 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738553 5.443709 5.226123 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951180 4.913305 0.000000 35 H 2.828816 7.122949 4.811887 3.496324 0.000000 36 H 7.851830 8.679535 8.565708 5.249571 5.203898 37 H 9.143908 8.289927 9.273590 5.652634 6.815312 38 H 11.048050 9.038323 10.897424 7.041299 8.943658 39 H 9.463323 7.351665 9.479844 5.038522 8.087409 40 H 7.142087 6.430487 7.563332 2.781881 5.629950 41 H 3.369128 5.308143 4.159718 3.167093 4.521331 42 H 3.390762 8.069718 4.830284 6.932728 6.061383 43 H 2.135737 8.075734 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582244 3.800278 2.549820 3.015033 46 H 4.249164 7.395448 6.230515 2.672557 3.062344 47 H 4.431903 8.581356 6.845222 3.908535 2.517634 48 H 3.069275 7.893229 5.738730 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298369 4.957753 2.475318 0.000000 41 H 8.220110 8.819080 10.110481 7.368308 5.462766 42 H 11.093417 12.250862 13.935309 11.606006 9.513812 43 H 9.719744 11.166011 13.144039 11.567550 9.251548 44 H 6.045248 7.113571 9.073856 8.325045 6.127943 45 H 4.822894 5.519189 7.348693 6.698149 4.618170 46 H 5.815413 6.883754 8.458291 6.373346 4.036085 47 H 5.374409 6.967080 8.861963 7.529214 5.141361 48 H 6.704212 8.114516 9.926686 8.087058 5.700455 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399378 6.061010 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923653 4.818292 48 H 3.557226 5.138037 4.550291 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822852269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000007 -0.000007 0.000009 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1284 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000065 -0.000001026 -0.000000761 2 9 0.000000015 -0.000000206 -0.000000190 3 9 0.000000942 0.000001272 0.000000549 4 8 0.000000237 0.000000336 0.000000096 5 7 -0.000000604 0.000000245 0.000000501 6 7 -0.000000695 0.000000308 0.000000752 7 7 -0.000000849 0.000000697 0.000001078 8 7 0.000000122 -0.000000291 -0.000000586 9 7 -0.000000419 -0.000000021 0.000000018 10 6 -0.000000849 0.000000683 0.000000966 11 6 -0.000000530 0.000000480 0.000000793 12 6 -0.000000430 -0.000000079 0.000000189 13 6 0.000000102 0.000000058 0.000000039 14 6 0.000000224 -0.000000332 -0.000000295 15 6 0.000000755 -0.000000078 -0.000000534 16 6 -0.000000026 -0.000000389 -0.000000509 17 6 -0.000000494 -0.000000907 -0.000000703 18 6 -0.000000205 -0.000000612 -0.000000374 19 6 0.000000006 -0.000000354 0.000000270 20 6 -0.000000147 -0.000000532 -0.000000239 21 6 -0.000000469 -0.000000742 -0.000000271 22 6 -0.000000580 -0.000000592 -0.000000263 23 6 -0.000000348 -0.000000231 -0.000000137 24 6 0.000000076 -0.000000050 -0.000000135 25 6 0.000000148 -0.000000185 -0.000000237 26 6 0.000000275 0.000000334 0.000000131 27 6 0.000000593 0.000000687 0.000000239 28 6 0.000000704 0.000000923 0.000000353 29 6 0.000000636 0.000000760 0.000000289 30 6 0.000000438 0.000000369 0.000000077 31 6 0.000000197 0.000000211 -0.000000017 32 1 -0.000000957 0.000000781 0.000001231 33 1 -0.000000581 0.000000402 0.000000681 34 1 0.000000148 0.000000152 0.000000093 35 1 0.000000203 -0.000000441 -0.000000474 36 1 -0.000000359 -0.000001252 -0.000000840 37 1 -0.000000623 -0.000001019 -0.000000530 38 1 -0.000000682 -0.000000837 -0.000000297 39 1 0.000000249 0.000000216 0.000000083 40 1 0.000000274 0.000000054 -0.000000180 41 1 0.000000609 0.000000812 0.000000377 42 1 0.000000788 0.000000923 0.000000356 43 1 0.000000359 0.000000234 0.000000012 44 1 -0.000000488 -0.000000219 0.000000093 45 1 -0.000000526 -0.000000236 0.000000114 46 1 0.000000892 0.000000046 -0.000000453 47 1 0.000000893 -0.000000365 -0.000000830 48 1 0.000000913 0.000000014 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000045 Search for a local minimum. Step number 136 out of a maximum of 270 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 136 DE= -4.55D-13 DEPred=-5.75D-12 R= 7.90D-02 Trust test= 7.90D-02 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.04046033D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002249 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 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0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.748629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961552 7.975973 6.687836 2 9 0 -2.023077 10.801304 2.789509 3 9 0 2.366686 9.389059 -0.064351 4 8 0 1.086730 8.436998 4.451646 5 7 0 1.114463 11.198083 5.101789 6 7 0 2.091484 10.926246 5.993004 7 7 0 2.730193 12.591053 4.598077 8 7 0 -0.482870 7.381286 6.490170 9 7 0 3.758073 4.204100 11.986489 10 6 0 3.034027 11.786246 5.648973 11 6 0 1.514388 12.187886 4.279504 12 6 0 -0.113720 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168442 14 6 0 -1.347731 8.334934 4.370520 15 6 0 -1.352028 7.106935 3.450614 16 6 0 -1.466690 7.890382 5.802418 17 6 0 -2.180342 7.281640 8.048482 18 6 0 -0.859626 7.036330 7.770413 19 6 0 2.978127 4.688848 11.273371 20 6 0 0.127340 6.443665 8.683989 21 6 0 -0.105066 6.381623 10.065757 22 6 0 0.823516 5.805767 10.917170 23 6 0 2.016629 5.283152 10.397745 24 6 0 2.264217 5.348846 9.020061 25 6 0 1.326456 5.924075 8.176594 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174316 9.306649 1.956447 28 6 0 1.280411 9.737411 0.642402 29 6 0 0.304998 10.513590 0.034951 30 6 0 -0.814914 10.866130 0.781475 31 6 0 -0.918333 10.434426 2.093901 32 1 0 3.973727 11.838109 6.182014 33 1 0 0.894715 12.578363 3.484231 34 1 0 0.938638 8.021954 5.322108 35 1 0 -2.212216 8.961750 4.133335 36 1 0 -2.730392 7.073639 8.954859 37 1 0 -1.012201 6.804206 10.485765 38 1 0 0.637328 5.764892 11.985034 39 1 0 3.188286 4.946542 8.618751 40 1 0 1.513909 5.969465 7.109680 41 1 0 1.956511 8.704836 2.401821 42 1 0 0.423447 10.832039 -0.994594 43 1 0 -1.610089 11.470828 0.359335 44 1 0 -0.937217 11.094418 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462524 6.499240 3.630770 47 1 0 -2.238524 6.494179 3.634457 48 1 0 -1.357601 7.412354 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905118 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432443 3.917682 5.615126 2.836732 0.000000 6 N 5.892375 5.216091 6.255417 3.095428 1.350085 7 N 7.619844 5.391447 5.667729 4.469742 2.191958 8 N 2.556675 5.269122 7.423805 2.780962 4.364288 9 N 9.351797 12.709415 13.192517 9.045847 10.163836 10 C 7.179442 5.892448 6.231688 4.055000 2.080883 11 C 6.601085 4.081219 5.237263 3.779112 1.347518 12 C 4.085570 3.020717 5.826395 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718253 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330053 9.535972 4.994581 5.905697 18 C 2.544208 6.351225 8.793632 4.094434 5.323417 19 C 8.192199 11.590948 12.288604 8.010115 9.161430 20 C 3.984201 7.639255 9.498604 4.775619 6.034157 21 C 4.702320 8.726748 10.852342 6.096161 7.023284 22 C 6.076496 9.955770 11.653977 6.985389 7.936018 23 C 6.767348 10.230077 11.244397 6.794670 7.990460 24 C 6.296804 9.323624 9.942855 5.638579 7.133608 25 C 4.981336 8.001714 9.000076 4.499721 6.108562 26 C 5.261458 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695449 29 C 7.833947 3.618052 2.350530 4.942726 5.176545 30 C 6.917092 2.344368 3.608288 4.794485 4.743185 31 C 5.596694 1.356071 4.067210 3.683607 3.709828 32 H 7.954247 6.967475 6.899095 4.785027 3.122804 33 H 6.805577 3.486272 4.993075 4.257190 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239290 10.615438 6.058720 6.829355 37 H 4.426881 8.731038 11.375558 6.594097 7.267465 38 H 6.775037 10.816695 12.700903 8.005875 8.782157 39 H 7.122247 9.768143 9.788118 5.827914 7.466694 40 H 4.922782 7.383821 7.992970 3.651896 5.615125 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867641 4.506202 2.593014 5.986459 6.146330 43 H 7.354616 2.554323 4.508660 5.764023 5.476171 44 H 4.164270 2.314247 6.132166 3.359784 2.074628 45 H 3.481073 3.835662 6.773970 2.735912 2.038921 46 H 4.215630 4.653042 5.478084 2.613222 5.170097 47 H 3.470102 4.394506 6.577954 3.936960 5.960059 48 H 4.611235 3.475404 4.884447 3.350818 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406673 0.000000 9 N 9.158964 11.224355 7.634765 0.000000 10 C 1.321493 1.358091 5.699110 9.908445 0.000000 11 C 2.204736 1.319930 5.655041 11.321333 2.084722 12 C 2.427756 3.601762 3.378375 10.062877 3.467303 13 C 3.305713 4.411514 2.978563 10.030042 4.294136 14 C 4.601690 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173264 10.363433 6.779838 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979686 8.013022 2.306443 7.761696 7.296490 18 C 5.196122 7.335221 1.378391 6.864399 6.497903 19 C 8.220313 10.347264 6.488971 1.162684 9.055940 20 C 5.585051 7.826871 2.462587 5.394847 6.797303 21 C 6.485811 8.745927 3.731874 4.832666 7.653224 22 C 7.216264 9.466069 4.877216 3.510043 8.270816 23 C 7.159040 9.356855 5.091051 2.592506 8.116413 24 C 6.348252 8.498273 4.251782 3.513082 7.307323 25 C 5.511357 7.695769 2.870741 4.835946 6.608307 26 C 4.061642 4.396076 4.436534 11.371210 4.692275 27 C 4.445007 4.492914 5.196916 11.546149 4.820962 28 C 5.540768 5.088469 6.546516 12.862529 5.686708 29 C 6.233796 5.569520 7.218166 13.948930 6.370597 30 C 5.967479 5.487222 6.696535 13.814745 6.273237 31 C 4.950141 4.922772 5.370147 12.591626 5.485172 32 H 2.100013 2.149920 6.310268 9.592524 1.081600 33 H 3.233526 2.147043 6.159790 12.272550 3.144870 34 H 3.195945 4.960903 1.948207 8.181638 4.320578 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845849 8.901764 3.349730 7.715259 8.146537 37 H 6.841709 9.064104 4.071609 5.636332 8.036619 38 H 8.041055 10.273446 5.836189 3.489287 9.063473 39 H 6.622264 8.649521 4.892466 3.495359 7.458212 40 H 5.113730 7.185606 2.522729 5.651199 6.187032 41 H 4.224864 4.530432 4.941353 10.740955 4.604360 42 H 7.184549 6.300252 8.291609 14.951849 7.201571 43 H 6.762872 6.169270 7.455341 14.724578 7.046103 44 H 3.255140 3.966814 4.099977 10.999754 4.117016 45 H 2.502610 4.183026 2.764909 9.243819 3.735767 46 H 5.630407 6.945453 2.992422 9.638420 6.652176 47 H 6.629852 7.923926 3.467618 10.533759 7.737186 48 H 6.094500 6.953718 4.181364 11.328553 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481515 17 C 7.206073 4.787687 4.820750 3.915364 4.675149 18 C 6.660400 4.388098 4.276858 3.672042 4.348346 19 C 10.358199 8.983881 8.944995 8.925040 9.262447 20 C 7.370175 5.371398 5.292237 4.935458 5.478748 21 C 8.355600 6.411050 6.535321 6.147793 6.770606 22 C 9.234034 7.494117 7.604133 7.346402 7.885144 23 C 9.239073 7.691981 7.643403 7.547167 7.933263 24 C 8.355095 6.849535 6.613100 6.601600 6.869268 25 C 7.379564 5.649109 5.356450 5.239248 5.559525 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720394 5.084929 4.352898 5.125936 5.100763 30 C 4.405552 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332840 2.645475 1.924004 2.496189 3.096272 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126046 5.746079 5.880040 4.951644 5.674303 37 H 8.595659 6.557749 6.822883 6.312839 7.049857 38 H 10.069721 8.353904 8.565210 8.278067 8.865379 39 H 8.606281 7.310177 6.957023 7.078426 7.210506 40 H 6.832179 5.163087 4.640621 4.613830 4.784997 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553789 6.132876 5.436723 6.177139 6.065359 43 H 5.064015 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613039 5.701731 0.000000 20 C 3.596857 2.536034 1.469686 4.232170 0.000000 21 C 4.722969 3.030874 2.503319 3.718858 1.402549 22 C 5.979244 4.408031 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271925 1.429825 2.802349 24 C 5.543672 4.943053 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314058 6.775111 27 C 4.875676 7.243431 6.564562 10.553809 7.385977 28 C 6.130566 8.535669 7.917331 11.890657 8.766154 29 C 6.579041 8.991057 8.560669 12.937362 9.560424 30 C 5.872798 8.217199 7.969606 12.752484 9.104712 31 C 4.530558 6.854908 6.616139 11.508986 7.774888 32 H 6.732516 7.881477 6.995812 8.833180 7.081991 33 H 5.738239 7.638301 7.222409 11.280769 8.078420 34 H 2.456341 4.208232 3.193651 7.119455 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702871 36 H 3.493121 1.080434 2.214513 6.606809 2.938856 37 H 4.829087 2.744603 2.729523 4.584515 2.162161 38 H 6.867994 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882182 4.633842 2.675365 3.408082 40 H 3.779263 4.031209 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791643 6.922745 42 H 7.643646 10.057946 9.637376 13.955936 10.631109 43 H 6.516694 8.774820 8.669028 13.644162 9.878810 44 H 3.395142 5.153351 5.022541 9.905036 6.144476 45 H 2.546479 3.916769 3.536378 8.150702 4.488628 46 H 2.767613 4.804085 4.193185 8.574669 5.087834 47 H 2.691685 4.484094 4.393338 9.424738 5.576526 48 H 3.436137 5.708155 5.405109 10.243394 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045119 9.089726 9.051079 7.944777 6.731781 27 C 8.715131 9.626723 9.389011 8.169867 7.082032 28 C 10.098538 11.010788 10.749379 9.508551 8.444389 29 C 10.856260 11.868242 11.733484 10.547290 9.401775 30 C 10.335017 11.446574 11.474315 10.382474 9.148615 31 C 8.979817 10.114772 10.203110 9.163157 7.898197 32 H 7.841763 8.290638 8.035550 7.286115 6.779542 33 H 9.094814 10.055929 10.113133 9.207978 8.153786 34 H 5.126617 6.019091 5.867298 4.751581 3.563648 35 H 6.803732 8.074424 8.405834 7.547955 6.172327 36 H 2.933482 4.253049 5.274654 5.284438 4.287799 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269422 9.066392 8.697490 7.426874 6.440311 42 H 11.933854 12.934975 12.771599 11.564910 10.440987 43 H 11.062537 12.226333 12.337345 11.291461 10.024934 44 H 7.106630 8.266942 8.584628 7.808202 6.570900 45 H 5.425556 6.531670 6.839299 6.122507 4.929086 46 H 6.445981 7.431449 7.308694 6.148413 4.918921 47 H 6.776867 7.930190 8.081768 7.112749 5.802164 48 H 7.834089 8.936218 8.936429 7.821875 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280131 7.282970 33 H 3.139216 3.621659 4.036801 4.063076 3.627598 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302251 8.319306 9.606204 10.030534 9.211745 37 H 8.342867 9.153816 10.523857 11.167545 10.521949 38 H 10.066854 10.649176 12.035354 12.863322 12.395619 39 H 8.171929 8.212972 9.498134 10.629534 10.606132 40 H 5.914441 6.148815 7.488499 8.494841 8.333482 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492439 5.717570 6.137522 5.430521 46 H 3.323270 3.655700 4.738556 5.443712 5.226125 47 H 4.009956 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193271 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133150 4.160086 0.000000 34 H 4.437306 4.951186 4.913307 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851828 8.679519 8.565696 5.249568 5.203899 37 H 9.143889 8.289869 9.273548 5.652613 6.815307 38 H 11.048038 9.038283 10.897398 7.041285 8.943656 39 H 9.463343 7.351755 9.479897 5.038544 8.087415 40 H 7.142109 6.430572 7.563386 2.781917 5.629956 41 H 3.369128 5.308147 4.159715 3.167092 4.521331 42 H 3.390762 8.069719 4.830281 6.932728 6.061382 43 H 2.135737 8.075734 4.155196 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395450 6.230514 2.672552 3.062344 47 H 4.431903 8.581357 6.845221 3.908532 2.517634 48 H 3.069277 7.893230 5.738729 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.715540 2.459456 0.000000 39 H 6.298275 4.957898 4.302202 0.000000 40 H 4.757939 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819059 10.110464 7.368329 5.462791 42 H 11.093416 12.250843 13.935295 11.606024 9.513831 43 H 9.719741 11.165994 13.144027 11.567569 9.251568 44 H 6.045236 7.113538 9.073837 8.325084 6.127985 45 H 4.822881 5.519151 7.348672 6.698192 4.618219 46 H 5.815418 6.883757 8.458290 6.373323 4.036058 47 H 5.374420 6.967095 8.861970 7.529186 5.141328 48 H 6.704218 8.114518 9.926685 8.087041 5.700438 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061012 4.768275 4.400704 47 H 4.899461 6.879769 5.990692 4.923653 4.818292 48 H 3.557225 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820830807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000010 0.000008 -0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3147 1506. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000218 -0.000000962 -0.000000747 2 9 0.000000008 -0.000000195 -0.000000169 3 9 0.000000958 0.000001265 0.000000542 4 8 0.000000238 0.000000330 0.000000147 5 7 -0.000000569 0.000000230 0.000000578 6 7 -0.000000704 0.000000358 0.000000682 7 7 -0.000000768 0.000000672 0.000001108 8 7 0.000000110 -0.000000384 -0.000000205 9 7 -0.000000272 -0.000000104 0.000000147 10 6 -0.000000814 0.000000657 0.000001022 11 6 -0.000000715 0.000000440 0.000000734 12 6 -0.000000349 -0.000000011 0.000000157 13 6 0.000000098 0.000000033 -0.000000004 14 6 0.000000309 -0.000000214 -0.000000442 15 6 0.000000736 -0.000000129 -0.000000566 16 6 0.000000092 -0.000000522 -0.000000422 17 6 -0.000000120 -0.000000995 -0.000000749 18 6 -0.000000106 -0.000000639 -0.000000430 19 6 -0.000000354 -0.000000138 -0.000000041 20 6 -0.000000181 -0.000000482 -0.000000387 21 6 -0.000000440 -0.000000749 -0.000000491 22 6 -0.000000496 -0.000000657 -0.000000277 23 6 -0.000000220 -0.000000293 -0.000000124 24 6 0.000000024 -0.000000015 -0.000000028 25 6 -0.000000016 -0.000000096 -0.000000131 26 6 0.000000316 0.000000324 0.000000071 27 6 0.000000510 0.000000702 0.000000326 28 6 0.000000721 0.000000900 0.000000375 29 6 0.000000661 0.000000754 0.000000262 30 6 0.000000383 0.000000388 0.000000109 31 6 0.000000259 0.000000141 0.000000014 32 1 -0.000000967 0.000000776 0.000001228 33 1 -0.000000574 0.000000424 0.000000685 34 1 0.000000142 0.000000168 0.000000052 35 1 0.000000167 -0.000000423 -0.000000469 36 1 -0.000000382 -0.000001221 -0.000000861 37 1 -0.000000632 -0.000001056 -0.000000519 38 1 -0.000000695 -0.000000852 -0.000000317 39 1 0.000000208 0.000000259 0.000000099 40 1 0.000000286 0.000000054 -0.000000078 41 1 0.000000587 0.000000828 0.000000357 42 1 0.000000792 0.000000934 0.000000328 43 1 0.000000346 0.000000250 0.000000002 44 1 -0.000000504 -0.000000220 0.000000099 45 1 -0.000000529 -0.000000247 0.000000095 46 1 0.000000889 0.000000065 -0.000000442 47 1 0.000000877 -0.000000372 -0.000000821 48 1 0.000000910 0.000000022 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000024 Search for a local minimum. Step number 137 out of a maximum of 270 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 137 DE= -1.36D-12 DEPred=-6.75D-12 R= 2.02D-01 Trust test= 2.02D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-9.21887251D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001841 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 -0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 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0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.239296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975963 6.687833 2 9 0 -2.023074 10.801311 2.789514 3 9 0 2.366678 9.389051 -0.064357 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114472 11.198076 5.101789 6 7 0 2.091494 10.926233 5.993000 7 7 0 2.730208 12.591040 4.598074 8 7 0 -0.482872 7.381291 6.490172 9 7 0 3.758079 4.204121 11.986494 10 6 0 3.034040 11.786230 5.648968 11 6 0 1.514400 12.187879 4.279503 12 6 0 -0.113715 10.439112 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334938 4.370522 15 6 0 -1.352038 7.106940 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180347 7.281630 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978132 4.688864 11.273375 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105082 6.381597 10.065754 22 6 0 0.823502 5.805745 10.917169 23 6 0 2.016631 5.283163 10.397747 24 6 0 2.264233 5.348884 9.020067 25 6 0 1.326470 5.924107 8.176600 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174312 9.306645 1.956444 28 6 0 1.280406 9.737407 0.642399 29 6 0 0.304994 10.513590 0.034951 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973741 11.838087 6.182007 33 1 0 0.894727 12.578360 3.484233 34 1 0 0.938636 8.021951 5.322107 35 1 0 -2.212218 8.961758 4.133340 36 1 0 -2.730399 7.073625 8.954854 37 1 0 -1.012230 6.804154 10.485760 38 1 0 0.637303 5.764849 11.985029 39 1 0 3.188315 4.946605 8.618761 40 1 0 1.513934 5.969518 7.109688 41 1 0 1.956505 8.704829 2.401816 42 1 0 0.423443 10.832039 -0.994594 43 1 0 -1.610088 11.470835 0.359340 44 1 0 -0.937209 11.094420 4.812067 45 1 0 -0.271816 10.114798 6.132281 46 1 0 -0.462535 6.499242 3.630766 47 1 0 -2.238535 6.494186 3.634458 48 1 0 -1.357614 7.412361 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432455 3.917682 5.615127 2.836731 0.000000 6 N 5.892387 5.216091 6.255416 3.095426 1.350085 7 N 7.619857 5.391448 5.667729 4.469741 2.191957 8 N 2.556675 5.269121 7.423805 2.780962 4.364283 9 N 9.351798 12.709410 13.192517 9.045844 10.163820 10 C 7.179455 5.892448 6.231687 4.054998 2.080883 11 C 6.601097 4.081220 5.237264 3.779112 1.347518 12 C 4.085582 3.020717 5.826395 2.423343 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718245 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994584 5.905707 18 C 2.544208 6.351225 8.793633 4.094435 5.323418 19 C 8.192199 11.590944 12.288604 8.010113 9.161416 20 C 3.984201 7.639253 9.498605 4.775619 6.034154 21 C 4.702319 8.726754 10.852351 6.096171 7.023300 22 C 6.076496 9.955775 11.653985 6.985397 7.936028 23 C 6.767348 10.230073 11.244397 6.794668 7.990448 24 C 6.296805 9.323614 9.942847 5.638567 7.133576 25 C 4.981337 8.001703 9.000068 4.499708 6.108531 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917095 2.344368 3.608288 4.794485 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954259 6.967475 6.899094 4.785025 3.122804 33 H 6.805589 3.486273 4.993077 4.257191 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188609 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239294 10.615439 6.058723 6.829366 37 H 4.426880 8.731053 11.375574 6.594115 7.267500 38 H 6.775036 10.816703 12.700916 8.005888 8.782178 39 H 7.122249 9.768126 9.788102 5.827894 7.466646 40 H 4.922785 7.383804 7.992953 3.651868 5.615073 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476171 44 H 4.164284 2.314246 6.132166 3.359784 2.074628 45 H 3.481087 3.835661 6.773970 2.735912 2.038921 46 H 4.215623 4.653040 5.478081 2.613222 5.170097 47 H 3.470090 4.394506 6.577953 3.936960 5.960058 48 H 4.611227 3.475402 4.884448 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158945 11.224334 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908423 0.000000 11 C 2.204736 1.319930 5.655037 11.321316 2.084722 12 C 2.427756 3.601762 3.378372 10.062867 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173269 10.363442 6.779838 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979696 8.013032 2.306442 7.761697 7.296500 18 C 5.196123 7.335222 1.378391 6.864399 6.497904 19 C 8.220296 10.347245 6.488971 1.162684 9.055920 20 C 5.585046 7.826866 2.462587 5.394847 6.797298 21 C 6.485830 8.745946 3.731876 4.832666 7.653244 22 C 7.216276 9.466081 4.877218 3.510043 8.270829 23 C 7.159025 9.356840 5.091051 2.592506 8.116397 24 C 6.348213 8.498234 4.251780 3.513082 7.307280 25 C 5.511318 7.695733 2.870739 4.835946 6.608267 26 C 4.061642 4.396076 4.436533 11.371207 4.692274 27 C 4.445006 4.492914 5.196916 11.546147 4.820961 28 C 5.540768 5.088468 6.546516 12.862527 5.686708 29 C 6.233796 5.569520 7.218166 13.948928 6.370596 30 C 5.967478 5.487222 6.696535 13.814742 6.273237 31 C 4.950141 4.922773 5.370146 12.591622 5.485172 32 H 2.100013 2.149920 6.310262 9.592498 1.081600 33 H 3.233526 2.147043 6.159787 12.272535 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320573 35 H 5.083251 6.149409 3.323127 10.952241 6.148007 36 H 6.845862 8.901776 3.349730 7.715261 8.146550 37 H 6.841749 9.064145 4.071613 5.636331 8.036662 38 H 8.041080 10.273472 5.836191 3.489287 9.063501 39 H 6.622204 8.649460 4.892463 3.495360 7.458146 40 H 5.113667 7.185546 2.522724 5.651199 6.186967 41 H 4.224863 4.530431 4.941353 10.740954 4.604358 42 H 7.184549 6.300253 8.291610 14.951848 7.201570 43 H 6.762872 6.169271 7.455340 14.724574 7.046103 44 H 3.255140 3.966814 4.099974 10.999744 4.117017 45 H 2.502611 4.183026 2.764904 9.243808 3.735767 46 H 5.630406 6.945451 2.992429 9.638432 6.652174 47 H 6.629851 7.923925 3.467623 10.533769 7.737185 48 H 6.094500 6.953718 4.181368 11.328562 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206082 4.787696 4.820753 3.915364 4.675145 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358184 8.983872 8.944991 8.925041 9.262455 20 C 7.370171 5.371396 5.292236 4.935459 5.478752 21 C 8.355617 6.411063 6.535330 6.147796 6.770606 22 C 9.234044 7.494125 7.604139 7.346405 7.885146 23 C 9.239061 7.691973 7.643401 7.547167 7.933270 24 C 8.355062 6.849512 6.613088 6.601599 6.869279 25 C 7.379533 5.649086 5.356438 5.239246 5.559536 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100762 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332837 2.645473 1.924004 2.496190 3.096275 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126058 5.746089 5.880043 4.951643 5.674297 37 H 8.595695 6.557777 6.822900 6.312844 7.049854 38 H 10.069744 8.353920 8.565221 8.278071 8.865379 39 H 8.606230 7.310143 6.957004 7.078423 7.210520 40 H 6.832127 5.163048 4.640598 4.613826 4.785014 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132875 5.436723 6.177139 6.065357 43 H 5.064016 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159896 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314055 6.775111 27 C 4.875677 7.243432 6.564563 10.553808 7.385978 28 C 6.130567 8.535670 7.917333 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854911 6.616140 11.508982 7.774887 32 H 6.732516 7.881486 6.995813 8.833157 7.081985 33 H 5.738241 7.638309 7.222411 11.280756 8.078417 34 H 2.456342 4.208235 3.193652 7.119453 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938856 37 H 4.829090 2.744598 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675366 3.408082 40 H 3.779260 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153360 5.022543 9.905026 6.144474 45 H 2.546480 3.916778 3.536380 8.150692 4.488625 46 H 2.767613 4.804082 4.193188 8.574680 5.087840 47 H 2.691683 4.484086 4.393338 9.424747 5.576530 48 H 3.436137 5.708151 5.405111 10.243403 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045128 9.089732 9.051077 7.944766 6.731770 27 C 8.715140 9.626731 9.389010 8.169858 7.082023 28 C 10.098547 11.010795 10.749378 9.508542 8.444380 29 C 10.856268 11.868248 11.733483 10.547281 9.401766 30 C 10.335025 11.446579 11.474314 10.382465 9.148606 31 C 8.979824 10.114777 10.203107 9.163147 7.898186 32 H 7.841784 8.290652 8.035532 7.286067 6.779499 33 H 9.094829 10.055939 10.113122 9.207950 8.153759 34 H 5.126627 6.019098 5.867296 4.751570 3.563635 35 H 6.803734 8.074425 8.405833 7.547952 6.172324 36 H 2.933478 4.253047 5.274656 5.284443 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269431 9.066400 8.697490 7.426865 6.440301 42 H 11.933862 12.934982 12.771598 11.564902 10.440979 43 H 11.062544 12.226339 12.337342 11.291451 10.024925 44 H 7.106642 8.266949 8.584620 7.808181 6.570879 45 H 5.425570 6.531678 6.839291 6.122483 4.929062 46 H 6.445982 7.431453 7.308704 6.148428 4.918936 47 H 6.776862 7.930189 8.081776 7.112765 5.802181 48 H 7.834090 8.936221 8.936436 7.821886 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508008 7.280131 7.282970 33 H 3.139218 3.621660 4.036803 4.063078 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319308 9.606205 10.030535 9.211747 37 H 8.342883 9.153833 10.523873 11.167561 10.521964 38 H 10.066865 10.649188 12.035366 12.863333 12.395629 39 H 8.171911 8.212954 9.498118 10.629518 10.606116 40 H 5.914420 6.148795 7.488481 8.494824 8.333465 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738553 5.443710 5.226123 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951180 4.913305 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851830 8.679532 8.565707 5.249571 5.203898 37 H 9.143904 8.289915 9.273582 5.652630 6.815311 38 H 11.048048 9.038313 10.897419 7.041296 8.943658 39 H 9.463327 7.351679 9.479852 5.038526 8.087410 40 H 7.142091 6.430501 7.563341 2.781887 5.629951 41 H 3.369128 5.308145 4.159717 3.167093 4.521331 42 H 3.390762 8.069719 4.830283 6.932728 6.061383 43 H 2.135737 8.075734 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549820 3.015033 46 H 4.249164 7.395448 6.230513 2.672556 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069275 7.893229 5.738730 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298281 4.957897 4.302202 0.000000 40 H 4.757946 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819076 10.110477 7.368311 5.462770 42 H 11.093417 12.250859 13.935306 11.606009 9.513815 43 H 9.719744 11.166008 13.144037 11.567554 9.251552 44 H 6.045246 7.113565 9.073853 8.325052 6.127951 45 H 4.822892 5.519181 7.348689 6.698157 4.618179 46 H 5.815414 6.883755 8.458292 6.373342 4.036080 47 H 5.374410 6.967083 8.861964 7.529209 5.141355 48 H 6.704212 8.114516 9.926686 8.087055 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399378 6.061010 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818292 48 H 3.557226 5.138038 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822348909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000007 -0.000007 0.000009 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1111 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000000963 -0.000000803 2 9 -0.000000002 -0.000000201 -0.000000178 3 9 0.000000940 0.000001277 0.000000551 4 8 0.000000220 0.000000327 0.000000153 5 7 -0.000000575 0.000000251 0.000000499 6 7 -0.000000695 0.000000348 0.000000733 7 7 -0.000000837 0.000000727 0.000001056 8 7 -0.000000013 -0.000000325 -0.000000377 9 7 -0.000000342 -0.000000072 0.000000086 10 6 -0.000000842 0.000000612 0.000001018 11 6 -0.000000604 0.000000463 0.000000777 12 6 -0.000000415 -0.000000093 0.000000195 13 6 0.000000121 0.000000109 0.000000017 14 6 0.000000237 -0.000000291 -0.000000321 15 6 0.000000777 -0.000000126 -0.000000543 16 6 0.000000105 -0.000000478 -0.000000486 17 6 -0.000000269 -0.000000974 -0.000000666 18 6 -0.000000082 -0.000000609 -0.000000486 19 6 -0.000000072 -0.000000303 0.000000210 20 6 -0.000000156 -0.000000516 -0.000000323 21 6 -0.000000463 -0.000000727 -0.000000434 22 6 -0.000000601 -0.000000578 -0.000000217 23 6 -0.000000321 -0.000000244 -0.000000161 24 6 0.000000027 -0.000000025 -0.000000227 25 6 0.000000033 -0.000000136 -0.000000165 26 6 0.000000292 0.000000315 0.000000125 27 6 0.000000566 0.000000697 0.000000259 28 6 0.000000704 0.000000913 0.000000369 29 6 0.000000649 0.000000756 0.000000279 30 6 0.000000430 0.000000372 0.000000069 31 6 0.000000234 0.000000180 0.000000005 32 1 -0.000000951 0.000000791 0.000001231 33 1 -0.000000569 0.000000403 0.000000691 34 1 0.000000157 0.000000167 0.000000048 35 1 0.000000174 -0.000000440 -0.000000475 36 1 -0.000000383 -0.000001246 -0.000000824 37 1 -0.000000623 -0.000001014 -0.000000512 38 1 -0.000000675 -0.000000839 -0.000000282 39 1 0.000000236 0.000000211 0.000000103 40 1 0.000000271 0.000000036 -0.000000104 41 1 0.000000602 0.000000824 0.000000370 42 1 0.000000788 0.000000925 0.000000354 43 1 0.000000352 0.000000238 0.000000008 44 1 -0.000000482 -0.000000216 0.000000091 45 1 -0.000000526 -0.000000235 0.000000093 46 1 0.000000865 0.000000063 -0.000000459 47 1 0.000000882 -0.000000368 -0.000000830 48 1 0.000000912 0.000000015 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000036 Search for a local minimum. Step number 138 out of a maximum of 270 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 138 DE= 1.41D-11 DEPred=-4.24D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.60240791D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003240 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.296685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975981 6.687838 2 9 0 -2.023080 10.801298 2.789505 3 9 0 2.366693 9.389067 -0.064348 4 8 0 1.086732 8.437001 4.451648 5 7 0 1.114456 11.198087 5.101790 6 7 0 2.091476 10.926254 5.993008 7 7 0 2.730183 12.591062 4.598081 8 7 0 -0.482869 7.381282 6.490168 9 7 0 3.758069 4.204087 11.986486 10 6 0 3.034017 11.786257 5.648978 11 6 0 1.514380 12.187891 4.279505 12 6 0 -0.113725 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347729 8.334931 4.370519 15 6 0 -1.352020 7.106931 3.450614 16 6 0 -1.466688 7.890380 5.802417 17 6 0 -2.180338 7.281649 8.048485 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978124 4.688837 11.273369 20 6 0 0.127342 6.443664 8.683988 21 6 0 -0.105054 6.381643 10.065758 22 6 0 0.823526 5.805784 10.917172 23 6 0 2.016627 5.283145 10.397743 24 6 0 2.264205 5.348817 9.020056 25 6 0 1.326446 5.924049 8.176589 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174320 9.306653 1.956449 28 6 0 1.280415 9.737415 0.642404 29 6 0 0.305000 10.513591 0.034951 30 6 0 -0.814914 10.866127 0.781473 31 6 0 -0.918334 10.434423 2.093899 32 1 0 3.973715 11.838123 6.182022 33 1 0 0.894708 12.578365 3.484231 34 1 0 0.938640 8.021956 5.322109 35 1 0 -2.212215 8.961744 4.133332 36 1 0 -2.730386 7.073652 8.954863 37 1 0 -1.012179 6.804246 10.485769 38 1 0 0.637347 5.764926 11.985037 39 1 0 3.188265 4.946494 8.618744 40 1 0 1.513890 5.969424 7.109673 41 1 0 1.956516 8.704843 2.401824 42 1 0 0.423450 10.832040 -0.994593 43 1 0 -1.610090 11.470822 0.359332 44 1 0 -0.937223 11.094416 4.812063 45 1 0 -0.271827 10.114800 6.132279 46 1 0 -0.462515 6.499239 3.630772 47 1 0 -2.238515 6.494172 3.634455 48 1 0 -1.357593 7.412349 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647758 4.245414 4.789462 0.000000 5 N 5.432432 3.917682 5.615126 2.836732 0.000000 6 N 5.892364 5.216092 6.255417 3.095429 1.350085 7 N 7.619834 5.391448 5.667729 4.469742 2.191958 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709419 13.192518 9.045850 10.163846 10 C 7.179431 5.892449 6.231688 4.055001 2.080883 11 C 6.601075 4.081221 5.237262 3.779112 1.347518 12 C 4.085561 3.020717 5.826394 2.423343 1.443769 13 C 4.035291 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880151 2.437950 3.846398 15 C 3.718259 3.812575 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330049 9.535971 4.994579 5.905689 18 C 2.544208 6.351223 8.793631 4.094433 5.323415 19 C 8.192198 11.590951 12.288605 8.010117 9.161439 20 C 3.984200 7.639255 9.498604 4.775618 6.034159 21 C 4.702320 8.726742 10.852335 6.096154 7.023270 22 C 6.076496 9.955766 11.653971 6.985384 7.936008 23 C 6.767347 10.230079 11.244397 6.794671 7.990467 24 C 6.296803 9.323632 9.942862 5.638588 7.133630 25 C 4.981335 8.001721 9.000084 4.499731 6.108584 26 C 5.261455 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917090 2.344368 3.608288 4.794485 4.743185 31 C 5.596690 1.356071 4.067210 3.683607 3.709829 32 H 7.954236 6.967476 6.899096 4.785028 3.122805 33 H 6.805567 3.486273 4.993073 4.257189 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188614 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058718 6.829345 37 H 4.426881 8.731026 11.375545 6.594083 7.267437 38 H 6.775037 10.816687 12.700894 8.005866 8.782139 39 H 7.122246 9.768155 9.788131 5.827930 7.466730 40 H 4.922780 7.383834 7.992985 3.651918 5.615163 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354613 2.554323 4.508660 5.764023 5.476171 44 H 4.164259 2.314247 6.132166 3.359784 2.074628 45 H 3.481062 3.835662 6.773970 2.735912 2.038921 46 H 4.215636 4.653042 5.478086 2.613222 5.170097 47 H 3.470112 4.394506 6.577955 3.936960 5.960059 48 H 4.611240 3.475405 4.884449 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158976 11.224368 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908459 0.000000 11 C 2.204736 1.319930 5.655044 11.321344 2.084722 12 C 2.427756 3.601762 3.378379 10.062884 3.467303 13 C 3.305713 4.411515 2.978564 10.030045 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173261 10.363428 6.779839 16 C 4.681174 6.415650 1.303872 8.895480 5.954641 17 C 5.979676 8.013013 2.306443 7.761695 7.296480 18 C 5.196119 7.335219 1.378391 6.864399 6.497901 19 C 8.220324 10.347275 6.488971 1.162684 9.055952 20 C 5.585053 7.826872 2.462587 5.394847 6.797304 21 C 6.485795 8.745911 3.731872 4.832667 7.653207 22 C 7.216253 9.466058 4.877215 3.510044 8.270804 23 C 7.159048 9.356863 5.091051 2.592507 8.116422 24 C 6.348280 8.498301 4.251783 3.513082 7.307353 25 C 5.511384 7.695795 2.870743 4.835946 6.608335 26 C 4.061643 4.396077 4.436534 11.371213 4.692276 27 C 4.445007 4.492914 5.196916 11.546151 4.820963 28 C 5.540769 5.088469 6.546516 12.862530 5.686709 29 C 6.233797 5.569520 7.218166 13.948932 6.370598 30 C 5.967479 5.487223 6.696536 13.814748 6.273238 31 C 4.950142 4.922773 5.370147 12.591629 5.485173 32 H 2.100013 2.149920 6.310272 9.592540 1.081600 33 H 3.233526 2.147043 6.159793 12.272560 3.144870 34 H 3.195949 4.960905 1.948207 8.181640 4.320581 35 H 5.083252 6.149410 3.323128 10.952243 6.148009 36 H 6.845837 8.901752 3.349730 7.715257 8.146525 37 H 6.841676 9.064071 4.071605 5.636333 8.036584 38 H 8.041033 10.273423 5.836187 3.489287 9.063449 39 H 6.622308 8.649566 4.892469 3.495359 7.458261 40 H 5.113777 7.185650 2.522732 5.651200 6.187081 41 H 4.224865 4.530431 4.941353 10.740957 4.604360 42 H 7.184550 6.300253 8.291610 14.951852 7.201572 43 H 6.762873 6.169271 7.455341 14.724581 7.046104 44 H 3.255139 3.966814 4.099980 10.999762 4.117016 45 H 2.502610 4.183025 2.764913 9.243827 3.735766 46 H 5.630408 6.945454 2.992417 9.638413 6.652177 47 H 6.629852 7.923926 3.467615 10.533752 7.737187 48 H 6.094501 6.953719 4.181361 11.328548 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206064 4.787680 4.820747 3.915364 4.675153 18 C 6.660398 4.388096 4.276857 3.672041 4.348345 19 C 10.358209 8.983888 8.944998 8.925040 9.262442 20 C 7.370176 5.371399 5.292237 4.935458 5.478745 21 C 8.355586 6.411039 6.535314 6.147790 6.770606 22 C 9.234024 7.494110 7.604128 7.346400 7.885143 23 C 9.239080 7.691986 7.643405 7.547166 7.933258 24 C 8.355118 6.849551 6.613109 6.601601 6.869260 25 C 7.379587 5.649125 5.356460 5.239249 5.559518 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623908 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662103 29 C 4.720394 5.084928 4.352898 5.125936 5.100764 30 C 4.405553 4.397897 3.851229 4.424036 4.641589 31 C 3.710744 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577861 4.880652 5.914855 34 H 4.332842 2.645477 1.924004 2.496188 3.096270 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126036 5.746071 5.880036 4.951644 5.674307 37 H 8.595629 6.557727 6.822869 6.312834 7.049860 38 H 10.069702 8.353891 8.565201 8.278064 8.865379 39 H 8.606318 7.310202 6.957037 7.078429 7.210495 40 H 6.832217 5.163116 4.640640 4.613833 4.784985 41 H 3.981557 3.819016 2.722644 3.864017 3.820954 42 H 5.553789 6.132875 5.436723 6.177140 6.065360 43 H 5.064016 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741935 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454114 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875677 7.243430 6.564561 10.553811 7.385977 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991055 8.560669 12.937364 9.560424 30 C 5.872798 8.217197 7.969605 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508988 7.774887 32 H 6.732515 7.881467 6.995810 8.833194 7.081992 33 H 5.738238 7.638293 7.222408 11.280778 8.078421 34 H 2.456341 4.208230 3.193650 7.119457 3.801505 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744606 2.729523 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672766 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779265 4.031206 2.684853 4.595677 2.150788 41 H 4.893435 7.143096 6.287791 9.791644 6.922745 42 H 7.643646 10.057945 9.637376 13.955937 10.631108 43 H 6.516694 8.774817 8.669027 13.644164 9.878810 44 H 3.395140 5.153344 5.022540 9.905042 6.144477 45 H 2.546478 3.916760 3.536376 8.150709 4.488630 46 H 2.767613 4.804089 4.193184 8.574663 5.087830 47 H 2.691685 4.484101 4.393339 9.424731 5.576524 48 H 3.436137 5.708158 5.405109 10.243389 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045113 9.089721 9.051080 7.944785 6.731789 27 C 8.715124 9.626718 9.389012 8.169875 7.082041 28 C 10.098532 11.010782 10.749380 9.508558 8.444396 29 C 10.856253 11.868237 11.733485 10.547297 9.401782 30 C 10.335011 11.446569 11.474317 10.382482 9.148623 31 C 8.979810 10.114767 10.203111 9.163165 7.898204 32 H 7.841744 8.290625 8.035561 7.286149 6.779573 33 H 9.094801 10.055920 10.113139 9.207999 8.153806 34 H 5.126610 6.019086 5.867299 4.751590 3.563659 35 H 6.803730 8.074422 8.405834 7.547957 6.172329 36 H 2.933484 4.253050 5.274652 5.284434 4.287794 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407482 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269415 9.066386 8.697491 7.426882 6.440320 42 H 11.933848 12.934970 12.771600 11.564917 10.440994 43 H 11.062531 12.226329 12.337346 11.291468 10.024941 44 H 7.106620 8.266935 8.584633 7.808217 6.570915 45 H 5.425545 6.531663 6.839305 6.122525 4.929105 46 H 6.445980 7.431447 7.308688 6.148402 4.918911 47 H 6.776871 7.930191 8.081762 7.112736 5.802152 48 H 7.834088 8.936217 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665724 6.508011 7.280133 7.282971 33 H 3.139216 3.621657 4.036799 4.063075 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302248 8.319305 9.606203 10.030533 9.211743 37 H 8.342854 9.153803 10.523844 11.167533 10.521936 38 H 10.066845 10.649167 12.035345 12.863313 12.395611 39 H 8.171942 8.212986 9.498148 10.629547 10.606144 40 H 5.914457 6.148832 7.488514 8.494855 8.333495 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970038 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323272 3.655703 4.738558 5.443715 5.226127 47 H 4.009957 4.730031 5.643923 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951189 4.913308 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851825 8.679505 8.565687 5.249565 5.203898 37 H 9.143876 8.289831 9.273522 5.652601 6.815302 38 H 11.048030 9.038256 10.897381 7.041277 8.943653 39 H 9.463356 7.351809 9.479930 5.038559 8.087419 40 H 7.142123 6.430623 7.563420 2.781939 5.629960 41 H 3.369128 5.308148 4.159713 3.167092 4.521332 42 H 3.390762 8.069720 4.830279 6.932728 6.061382 43 H 2.135737 8.075736 4.155196 6.558952 4.571772 44 H 2.797206 5.152398 2.705775 3.635797 2.575765 45 H 4.102273 4.582242 3.800278 2.549824 3.015035 46 H 4.249168 7.395452 6.230514 2.672550 3.062344 47 H 4.431904 8.581358 6.845221 3.908530 2.517634 48 H 3.069277 7.893231 5.738729 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.715543 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757933 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819047 10.110455 7.368343 5.462809 42 H 11.093415 12.250831 13.935286 11.606037 9.513844 43 H 9.719739 11.165982 13.144019 11.567582 9.251580 44 H 6.045227 7.113516 9.073825 8.325107 6.128011 45 H 4.822870 5.519127 7.348659 6.698218 4.618250 46 H 5.815422 6.883759 8.458290 6.373309 4.036042 47 H 5.374428 6.967104 8.861975 7.529168 5.141308 48 H 6.704222 8.114519 9.926685 8.087032 5.700428 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496672 6.399383 6.061014 4.768275 4.400703 47 H 4.899462 6.879771 5.990692 4.923653 4.818292 48 H 3.557226 5.138041 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820270639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000012 -0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2640 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2967 903. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000000983 -0.000000692 2 9 0.000000004 -0.000000194 -0.000000165 3 9 0.000000957 0.000001260 0.000000545 4 8 0.000000242 0.000000320 0.000000148 5 7 -0.000000552 0.000000219 0.000000640 6 7 -0.000000753 0.000000346 0.000000638 7 7 -0.000000727 0.000000706 0.000001097 8 7 0.000000107 -0.000000369 -0.000000259 9 7 -0.000000294 -0.000000092 0.000000131 10 6 -0.000000834 0.000000663 0.000001015 11 6 -0.000000740 0.000000386 0.000000738 12 6 -0.000000317 0.000000031 0.000000159 13 6 0.000000064 0.000000011 0.000000010 14 6 0.000000333 -0.000000192 -0.000000498 15 6 0.000000741 -0.000000126 -0.000000571 16 6 0.000000179 -0.000000518 -0.000000414 17 6 -0.000000175 -0.000000998 -0.000000718 18 6 -0.000000170 -0.000000592 -0.000000474 19 6 -0.000000436 -0.000000084 -0.000000126 20 6 -0.000000206 -0.000000491 -0.000000336 21 6 -0.000000408 -0.000000783 -0.000000389 22 6 -0.000000452 -0.000000680 -0.000000317 23 6 -0.000000187 -0.000000316 -0.000000057 24 6 0.000000059 -0.000000041 0.000000089 25 6 0.000000034 -0.000000107 -0.000000157 26 6 0.000000312 0.000000320 0.000000070 27 6 0.000000518 0.000000694 0.000000321 28 6 0.000000717 0.000000913 0.000000354 29 6 0.000000666 0.000000744 0.000000270 30 6 0.000000380 0.000000386 0.000000122 31 6 0.000000252 0.000000162 -0.000000017 32 1 -0.000000958 0.000000773 0.000001228 33 1 -0.000000572 0.000000437 0.000000679 34 1 0.000000141 0.000000164 0.000000055 35 1 0.000000163 -0.000000415 -0.000000465 36 1 -0.000000379 -0.000001214 -0.000000891 37 1 -0.000000626 -0.000001071 -0.000000529 38 1 -0.000000700 -0.000000856 -0.000000361 39 1 0.000000199 0.000000279 0.000000094 40 1 0.000000295 0.000000067 -0.000000111 41 1 0.000000591 0.000000821 0.000000358 42 1 0.000000792 0.000000933 0.000000329 43 1 0.000000352 0.000000248 0.000000006 44 1 -0.000000505 -0.000000224 0.000000101 45 1 -0.000000538 -0.000000256 0.000000098 46 1 0.000000897 0.000000062 -0.000000437 47 1 0.000000871 -0.000000370 -0.000000814 48 1 0.000000909 0.000000024 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000037 Search for a local minimum. Step number 139 out of a maximum of 270 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 139 DE= 4.41D-11 DEPred=-1.30D-11 R=-3.40D+00 Trust test=-3.40D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.20588161D-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= 2.47670436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003701 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 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-0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.682831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975960 6.687832 2 9 0 -2.023073 10.801313 2.789514 3 9 0 2.366676 9.389049 -0.064358 4 8 0 1.086726 8.436991 4.451642 5 7 0 1.114474 11.198074 5.101789 6 7 0 2.091496 10.926230 5.993000 7 7 0 2.730212 12.591036 4.598074 8 7 0 -0.482872 7.381292 6.490173 9 7 0 3.758081 4.204126 11.986495 10 6 0 3.034043 11.786226 5.648968 11 6 0 1.514403 12.187877 4.279503 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352041 7.106942 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180349 7.281627 8.048478 18 6 0 -0.859630 7.036328 7.770413 19 6 0 2.978133 4.688868 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105086 6.381590 10.065753 22 6 0 0.823499 5.805740 10.917168 23 6 0 2.016632 5.283166 10.397748 24 6 0 2.264237 5.348893 9.020069 25 6 0 1.326474 5.924116 8.176601 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306644 1.956444 28 6 0 1.280404 9.737406 0.642399 29 6 0 0.304994 10.513590 0.034950 30 6 0 -0.814915 10.866135 0.781477 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973744 11.838082 6.182007 33 1 0 0.894730 12.578358 3.484233 34 1 0 0.938635 8.021951 5.322106 35 1 0 -2.212218 8.961760 4.133341 36 1 0 -2.730401 7.073621 8.954852 37 1 0 -1.012237 6.804141 10.485759 38 1 0 0.637297 5.764838 11.985028 39 1 0 3.188322 4.946621 8.618764 40 1 0 1.513940 5.969532 7.109691 41 1 0 1.956504 8.704827 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470837 0.359340 44 1 0 -0.937207 11.094421 4.812067 45 1 0 -0.271815 10.114798 6.132280 46 1 0 -0.462538 6.499243 3.630764 47 1 0 -2.238539 6.494188 3.634459 48 1 0 -1.357618 7.412363 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432458 3.917682 5.615127 2.836731 0.000000 6 N 5.892390 5.216091 6.255416 3.095426 1.350085 7 N 7.619860 5.391448 5.667728 4.469740 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364281 9 N 9.351798 12.709409 13.192516 9.045844 10.163816 10 C 7.179457 5.892449 6.231687 4.054998 2.080882 11 C 6.601101 4.081221 5.237263 3.779111 1.347518 12 C 4.085585 3.020717 5.826395 2.423344 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718243 3.812573 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253719 17 C 1.715735 6.330057 9.535972 4.994584 5.905709 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590943 12.288604 8.010112 9.161413 20 C 3.984201 7.639254 9.498605 4.775619 6.034153 21 C 4.702319 8.726757 10.852353 6.096173 7.023304 22 C 6.076496 9.955776 11.653987 6.985398 7.936030 23 C 6.767349 10.230073 11.244397 6.794668 7.990445 24 C 6.296806 9.323611 9.942845 5.638564 7.133568 25 C 4.981338 8.001701 9.000066 4.499704 6.108523 26 C 5.261462 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743186 31 C 5.596699 1.356071 4.067210 3.683607 3.709829 32 H 7.954262 6.967476 6.899094 4.785024 3.122804 33 H 6.805593 3.486273 4.993076 4.257190 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058724 6.829369 37 H 4.426880 8.731057 11.375577 6.594119 7.267509 38 H 6.775036 10.816706 12.700919 8.005891 8.782183 39 H 7.122249 9.768122 9.788098 5.827889 7.466634 40 H 4.922785 7.383800 7.992948 3.651861 5.615060 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354621 2.554323 4.508660 5.764023 5.476171 44 H 4.164288 2.314246 6.132166 3.359784 2.074628 45 H 3.481090 3.835661 6.773970 2.735913 2.038921 46 H 4.215622 4.653040 5.478080 2.613221 5.170096 47 H 3.470086 4.394506 6.577953 3.936960 5.960058 48 H 4.611225 3.475401 4.884448 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406666 0.000000 9 N 9.158940 11.224328 7.634765 0.000000 10 C 1.321493 1.358091 5.699101 9.908417 0.000000 11 C 2.204736 1.319930 5.655035 11.321312 2.084722 12 C 2.427756 3.601762 3.378371 10.062865 3.467303 13 C 3.305712 4.411514 2.978561 10.030037 4.294135 14 C 4.601689 5.898796 2.479990 10.056641 5.722393 15 C 5.736606 6.932297 3.173270 10.363444 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979698 8.013034 2.306442 7.761697 7.296502 18 C 5.196122 7.335222 1.378391 6.864399 6.497904 19 C 8.220291 10.347240 6.488971 1.162684 9.055914 20 C 5.585044 7.826864 2.462587 5.394848 6.797296 21 C 6.485834 8.745950 3.731877 4.832666 7.653248 22 C 7.216278 9.466084 4.877218 3.510043 8.270831 23 C 7.159021 9.356836 5.091051 2.592507 8.116392 24 C 6.348203 8.498223 4.251780 3.513082 7.307269 25 C 5.511309 7.695723 2.870738 4.835946 6.608257 26 C 4.061642 4.396076 4.436533 11.371206 4.692274 27 C 4.445006 4.492913 5.196916 11.546146 4.820961 28 C 5.540768 5.088468 6.546516 12.862527 5.686708 29 C 6.233796 5.569521 7.218166 13.948927 6.370597 30 C 5.967479 5.487223 6.696535 13.814741 6.273237 31 C 4.950141 4.922773 5.370146 12.591621 5.485172 32 H 2.100013 2.149920 6.310259 9.592491 1.081600 33 H 3.233526 2.147043 6.159786 12.272531 3.144870 34 H 3.195939 4.960898 1.948206 8.181634 4.320572 35 H 5.083250 6.149409 3.323127 10.952241 6.148007 36 H 6.845864 8.901779 3.349730 7.715262 8.146553 37 H 6.841759 9.064155 4.071614 5.636331 8.036672 38 H 8.041086 10.273478 5.836192 3.489287 9.063507 39 H 6.622189 8.649444 4.892463 3.495360 7.458128 40 H 5.113651 7.185531 2.522723 5.651199 6.186950 41 H 4.224863 4.530430 4.941353 10.740954 4.604358 42 H 7.184549 6.300253 8.291610 14.951847 7.201571 43 H 6.762872 6.169271 7.455340 14.724573 7.046104 44 H 3.255140 3.966814 4.099973 10.999742 4.117017 45 H 2.502611 4.183026 2.764903 9.243806 3.735767 46 H 5.630405 6.945450 2.992430 9.638435 6.652173 47 H 6.629850 7.923925 3.467624 10.533772 7.737184 48 H 6.094500 6.953718 4.181370 11.328565 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206084 4.787698 4.820754 3.915364 4.675144 18 C 6.660401 4.388100 4.276859 3.672043 4.348348 19 C 10.358180 8.983870 8.944991 8.925041 9.262457 20 C 7.370170 5.371395 5.292236 4.935459 5.478753 21 C 8.355621 6.411067 6.535332 6.147797 6.770606 22 C 9.234046 7.494127 7.604140 7.346406 7.885147 23 C 9.239058 7.691972 7.643400 7.547168 7.933272 24 C 8.355053 6.849507 6.613085 6.601598 6.869282 25 C 7.379525 5.649081 5.356435 5.239246 5.559539 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100761 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332836 2.645473 1.924003 2.496190 3.096276 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126061 5.746091 5.880044 4.951643 5.674296 37 H 8.595704 6.557784 6.822905 6.312846 7.049853 38 H 10.069749 8.353924 8.565223 8.278072 8.865379 39 H 8.606217 7.310135 6.956999 7.078423 7.210524 40 H 6.832114 5.163039 4.640592 4.613825 4.785018 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064016 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875677 7.243433 6.564563 10.553808 7.385978 28 C 6.130567 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104712 31 C 4.530559 6.854912 6.616141 11.508982 7.774887 32 H 6.732516 7.881488 6.995812 8.833150 7.081982 33 H 5.738242 7.638312 7.222411 11.280752 8.078416 34 H 2.456342 4.208235 3.193653 7.119452 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606812 2.938857 37 H 4.829091 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637378 13.955934 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395145 5.153363 5.022544 9.905025 6.144474 45 H 2.546481 3.916781 3.536380 8.150690 4.488625 46 H 2.767613 4.804081 4.193189 8.574683 5.087842 47 H 2.691683 4.484084 4.393338 9.424749 5.576530 48 H 3.436137 5.708150 5.405111 10.243405 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051077 7.944764 6.731767 27 C 8.715142 9.626732 9.389010 8.169855 7.082020 28 C 10.098549 11.010797 10.749378 9.508540 8.444377 29 C 10.856270 11.868250 11.733483 10.547279 9.401764 30 C 10.335027 11.446581 11.474313 10.382462 9.148604 31 C 8.979826 10.114779 10.203107 9.163145 7.898184 32 H 7.841788 8.290654 8.035526 7.286054 6.779487 33 H 9.094833 10.055941 10.113120 9.207942 8.153752 34 H 5.126629 6.019100 5.867296 4.751567 3.563632 35 H 6.803734 8.074425 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274656 5.284444 4.287804 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697490 7.426862 6.440299 42 H 11.933864 12.934984 12.771598 11.564899 10.440977 43 H 11.062546 12.226340 12.337342 11.291449 10.024923 44 H 7.106646 8.266951 8.584619 7.808176 6.570875 45 H 5.425574 6.531680 6.839289 6.122478 4.929056 46 H 6.445983 7.431455 7.308707 6.148432 4.918940 47 H 6.776861 7.930188 8.081778 7.112769 5.802185 48 H 7.834090 8.936222 8.936438 7.821889 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280131 7.282970 33 H 3.139218 3.621660 4.036803 4.063078 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342888 9.153837 10.523877 11.167565 10.521968 38 H 10.066867 10.649191 12.035369 12.863336 12.395632 39 H 8.171907 8.212950 9.498114 10.629514 10.606112 40 H 5.914415 6.148790 7.488476 8.494820 8.333461 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443708 5.226122 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951179 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851831 8.679535 8.565710 5.249571 5.203898 37 H 9.143909 8.289925 9.273590 5.652634 6.815313 38 H 11.048051 9.038320 10.897424 7.041299 8.943659 39 H 9.463323 7.351660 9.479841 5.038521 8.087409 40 H 7.142086 6.430483 7.563330 2.781880 5.629950 41 H 3.369128 5.308144 4.159716 3.167093 4.521332 42 H 3.390762 8.069719 4.830283 6.932729 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549820 3.015032 46 H 4.249164 7.395447 6.230513 2.672557 3.062344 47 H 4.431903 8.581355 6.845222 3.908535 2.517635 48 H 3.069275 7.893230 5.738730 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819080 10.110480 7.368306 5.462764 42 H 11.093418 12.250863 13.935309 11.606005 9.513811 43 H 9.719745 11.166012 13.144039 11.567550 9.251548 44 H 6.045250 7.113572 9.073857 8.325045 6.127943 45 H 4.822895 5.519189 7.348693 6.698149 4.618169 46 H 5.815413 6.883755 8.458292 6.373347 4.036086 47 H 5.374407 6.967079 8.861963 7.529215 5.141361 48 H 6.704211 8.114516 9.926687 8.087059 5.700456 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496667 6.399377 6.061009 4.768275 4.400704 47 H 4.899460 6.879769 5.990692 4.923653 4.818291 48 H 3.557227 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822547374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000015 -0.000014 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2250 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3528 3450. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000000954 -0.000000825 2 9 -0.000000000 -0.000000197 -0.000000174 3 9 0.000000932 0.000001281 0.000000551 4 8 0.000000208 0.000000331 0.000000141 5 7 -0.000000554 0.000000268 0.000000449 6 7 -0.000000655 0.000000382 0.000000753 7 7 -0.000000890 0.000000744 0.000001007 8 7 0.000000000 -0.000000354 -0.000000259 9 7 -0.000000304 -0.000000104 0.000000122 10 6 -0.000000837 0.000000526 0.000001086 11 6 -0.000000609 0.000000499 0.000000776 12 6 -0.000000473 -0.000000134 0.000000195 13 6 0.000000191 0.000000190 0.000000021 14 6 0.000000235 -0.000000324 -0.000000315 15 6 0.000000812 -0.000000140 -0.000000540 16 6 0.000000028 -0.000000468 -0.000000514 17 6 -0.000000185 -0.000000979 -0.000000686 18 6 -0.000000087 -0.000000625 -0.000000510 19 6 -0.000000235 -0.000000196 0.000000060 20 6 -0.000000142 -0.000000508 -0.000000351 21 6 -0.000000444 -0.000000732 -0.000000433 22 6 -0.000000484 -0.000000625 -0.000000248 23 6 -0.000000291 -0.000000259 -0.000000131 24 6 -0.000000020 -0.000000018 -0.000000159 25 6 0.000000067 -0.000000174 -0.000000116 26 6 0.000000294 0.000000306 0.000000128 27 6 0.000000563 0.000000702 0.000000254 28 6 0.000000703 0.000000900 0.000000384 29 6 0.000000646 0.000000760 0.000000278 30 6 0.000000444 0.000000372 0.000000048 31 6 0.000000238 0.000000162 0.000000030 32 1 -0.000000943 0.000000801 0.000001227 33 1 -0.000000558 0.000000390 0.000000707 34 1 0.000000155 0.000000171 0.000000052 35 1 0.000000159 -0.000000440 -0.000000477 36 1 -0.000000381 -0.000001253 -0.000000818 37 1 -0.000000645 -0.000001005 -0.000000515 38 1 -0.000000691 -0.000000837 -0.000000309 39 1 0.000000204 0.000000237 0.000000107 40 1 0.000000263 0.000000046 -0.000000092 41 1 0.000000596 0.000000829 0.000000368 42 1 0.000000787 0.000000924 0.000000358 43 1 0.000000349 0.000000242 0.000000007 44 1 -0.000000467 -0.000000223 0.000000091 45 1 -0.000000517 -0.000000227 0.000000081 46 1 0.000000847 0.000000071 -0.000000463 47 1 0.000000863 -0.000000377 -0.000000827 48 1 0.000000910 0.000000018 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000029 Search for a local minimum. Step number 140 out of a maximum of 270 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 140 DE= -2.00D-11 DEPred=-1.68D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.01752970D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003008 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 0.00000 0.00000 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2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.102528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975977 6.687837 2 9 0 -2.023078 10.801301 2.789507 3 9 0 2.366689 9.389063 -0.064350 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114460 11.198085 5.101790 6 7 0 2.091480 10.926250 5.993006 7 7 0 2.730188 12.591058 4.598079 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758070 4.204092 11.986488 10 6 0 3.034022 11.786252 5.648975 11 6 0 1.514384 12.187889 4.279504 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370519 15 6 0 -1.352023 7.106933 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180339 7.281645 8.048483 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978125 4.688842 11.273370 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105060 6.381633 10.065758 22 6 0 0.823521 5.805775 10.917171 23 6 0 2.016628 5.283148 10.397744 24 6 0 2.264211 5.348831 9.020059 25 6 0 1.326451 5.924062 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956447 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304998 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918334 10.434425 2.093900 32 1 0 3.973721 11.838117 6.182018 33 1 0 0.894711 12.578365 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730388 7.073646 8.954861 37 1 0 -1.012190 6.804226 10.485767 38 1 0 0.637337 5.764908 11.985036 39 1 0 3.188275 4.946518 8.618748 40 1 0 1.513900 5.969444 7.109677 41 1 0 1.956513 8.704840 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470825 0.359334 44 1 0 -0.937220 11.094417 4.812064 45 1 0 -0.271824 10.114800 6.132280 46 1 0 -0.462518 6.499240 3.630771 47 1 0 -2.238519 6.494175 3.634456 48 1 0 -1.357597 7.412351 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432438 3.917682 5.615126 2.836732 0.000000 6 N 5.892369 5.216091 6.255417 3.095428 1.350085 7 N 7.619839 5.391447 5.667729 4.469742 2.191957 8 N 2.556676 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192520 9.045849 10.163842 10 C 7.179436 5.892449 6.231689 4.055000 2.080882 11 C 6.601079 4.081220 5.237263 3.779112 1.347518 12 C 4.085565 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952739 5.054448 16 C 1.739513 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330051 9.535971 4.994580 5.905693 18 C 2.544208 6.351224 8.793632 4.094433 5.323416 19 C 8.192198 11.590950 12.288606 8.010117 9.161436 20 C 3.984200 7.639255 9.498605 4.775619 6.034158 21 C 4.702320 8.726745 10.852339 6.096158 7.023277 22 C 6.076496 9.955768 11.653975 6.985387 7.936014 23 C 6.767347 10.230078 11.244398 6.794671 7.990464 24 C 6.296803 9.323628 9.942860 5.638584 7.133620 25 C 4.981335 8.001718 9.000081 4.499727 6.108574 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596691 1.356071 4.067210 3.683607 3.709829 32 H 7.954241 6.967476 6.899096 4.785027 3.122805 33 H 6.805572 3.486272 4.993075 4.257190 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829350 37 H 4.426881 8.731032 11.375552 6.594091 7.267451 38 H 6.775037 10.816691 12.700900 8.005872 8.782148 39 H 7.122246 9.768149 9.788126 5.827923 7.466713 40 H 4.922781 7.383828 7.992979 3.651908 5.615145 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354614 2.554323 4.508660 5.764023 5.476171 44 H 4.164265 2.314247 6.132166 3.359784 2.074628 45 H 3.481068 3.835662 6.773970 2.735912 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170097 47 H 3.470107 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158972 11.224363 7.634765 0.000000 10 C 1.321493 1.358091 5.699111 9.908454 0.000000 11 C 2.204736 1.319930 5.655043 11.321340 2.084722 12 C 2.427756 3.601762 3.378377 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601690 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363430 6.779839 16 C 4.681174 6.415651 1.303872 8.895479 5.954641 17 C 5.979681 8.013017 2.306442 7.761695 7.296485 18 C 5.196121 7.335220 1.378391 6.864398 6.497902 19 C 8.220320 10.347271 6.488971 1.162684 9.055947 20 C 5.585052 7.826872 2.462587 5.394847 6.797304 21 C 6.485804 8.745920 3.731873 4.832666 7.653216 22 C 7.216259 9.466064 4.877215 3.510044 8.270811 23 C 7.159045 9.356860 5.091051 2.592507 8.116419 24 C 6.348267 8.498288 4.251783 3.513082 7.307339 25 C 5.511371 7.695783 2.870742 4.835946 6.608322 26 C 4.061643 4.396077 4.436534 11.371212 4.692275 27 C 4.445007 4.492914 5.196916 11.546151 4.820963 28 C 5.540769 5.088469 6.546517 12.862531 5.686709 29 C 6.233797 5.569521 7.218166 13.948932 6.370597 30 C 5.967479 5.487222 6.696536 13.814748 6.273237 31 C 4.950141 4.922773 5.370147 12.591628 5.485172 32 H 2.100013 2.149920 6.310270 9.592534 1.081600 33 H 3.233526 2.147043 6.159792 12.272556 3.144870 34 H 3.195947 4.960904 1.948207 8.181640 4.320579 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845843 8.901758 3.349730 7.715257 8.146531 37 H 6.841693 9.064088 4.071606 5.636332 8.036602 38 H 8.041045 10.273436 5.836188 3.489287 9.063462 39 H 6.622287 8.649545 4.892467 3.495359 7.458238 40 H 5.113754 7.185628 2.522730 5.651199 6.187057 41 H 4.224865 4.530432 4.941353 10.740958 4.604360 42 H 7.184550 6.300253 8.291610 14.951852 7.201572 43 H 6.762873 6.169271 7.455341 14.724580 7.046104 44 H 3.255139 3.966814 4.099979 10.999759 4.117016 45 H 2.502610 4.183026 2.764911 9.243823 3.735767 46 H 5.630408 6.945453 2.992420 9.638417 6.652176 47 H 6.629852 7.923926 3.467617 10.533755 7.737186 48 H 6.094501 6.953718 4.181362 11.328550 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206068 4.787684 4.820748 3.915364 4.675151 18 C 6.660399 4.388097 4.276858 3.672041 4.348345 19 C 10.358205 8.983885 8.944997 8.925040 9.262444 20 C 7.370176 5.371399 5.292237 4.935458 5.478746 21 C 8.355594 6.411045 6.535318 6.147792 6.770606 22 C 9.234029 7.494114 7.604130 7.346401 7.885143 23 C 9.239078 7.691984 7.643405 7.547166 7.933260 24 C 8.355107 6.849543 6.613105 6.601600 6.869264 25 C 7.379576 5.649118 5.356456 5.239249 5.559522 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720395 5.084929 4.352898 5.125936 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332841 2.645476 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746075 5.880038 4.951644 5.674305 37 H 8.595644 6.557738 6.822876 6.312836 7.049858 38 H 10.069713 8.353898 8.565206 8.278065 8.865379 39 H 8.606301 7.310190 6.957031 7.078428 7.210501 40 H 6.832199 5.163102 4.640631 4.613831 4.784991 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553790 6.132876 5.436723 6.177139 6.065359 43 H 5.064016 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732516 7.881472 6.995811 8.833189 7.081992 33 H 5.738239 7.638297 7.222409 11.280775 8.078421 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395141 5.153347 5.022540 9.905039 6.144477 45 H 2.546478 3.916764 3.536377 8.150706 4.488629 46 H 2.767613 4.804087 4.193185 8.574666 5.087832 47 H 2.691685 4.484097 4.393338 9.424734 5.576524 48 H 3.436137 5.708157 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944781 6.731785 27 C 8.715128 9.626721 9.389012 8.169872 7.082037 28 C 10.098535 11.010786 10.749380 9.508556 8.444393 29 C 10.856257 11.868240 11.733485 10.547294 9.401780 30 C 10.335014 11.446572 11.474317 10.382479 9.148619 31 C 8.979813 10.114770 10.203111 9.163162 7.898201 32 H 7.841754 8.290633 8.035557 7.286133 6.779558 33 H 9.094807 10.055925 10.113137 9.207990 8.153796 34 H 5.126614 6.019089 5.867299 4.751586 3.563654 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269419 9.066390 8.697492 7.426879 6.440317 42 H 11.933851 12.934973 12.771600 11.564914 10.440992 43 H 11.062534 12.226331 12.337346 11.291465 10.024938 44 H 7.106625 8.266939 8.584631 7.808210 6.570908 45 H 5.425551 6.531666 6.839303 6.122516 4.929096 46 H 6.445980 7.431448 7.308691 6.148408 4.918916 47 H 6.776868 7.930190 8.081764 7.112742 5.802158 48 H 7.834088 8.936217 8.936426 7.821872 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508011 7.280132 7.282971 33 H 3.139216 3.621658 4.036801 4.063076 3.627598 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342861 9.153810 10.523851 11.167539 10.521942 38 H 10.066850 10.649172 12.035351 12.863318 12.395615 39 H 8.171936 8.212980 9.498142 10.629542 10.606139 40 H 5.914449 6.148824 7.488507 8.494849 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951187 4.913307 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679512 8.565691 5.249567 5.203898 37 H 9.143882 8.289851 9.273535 5.652607 6.815304 38 H 11.048034 9.038271 10.897390 7.041281 8.943654 39 H 9.463351 7.351783 9.479915 5.038553 8.087417 40 H 7.142117 6.430598 7.563404 2.781929 5.629959 41 H 3.369128 5.308148 4.159715 3.167092 4.521331 42 H 3.390762 8.069720 4.830281 6.932728 6.061382 43 H 2.135737 8.075735 4.155196 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395451 6.230514 2.672551 3.062344 47 H 4.431903 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893231 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819054 10.110461 7.368337 5.462801 42 H 11.093415 12.250837 13.935291 11.606032 9.513838 43 H 9.719740 11.165987 13.144023 11.567576 9.251575 44 H 6.045231 7.113527 9.073831 8.325096 6.127998 45 H 4.822875 5.519139 7.348666 6.698206 4.618235 46 H 5.815420 6.883758 8.458290 6.373316 4.036050 47 H 5.374424 6.967099 8.861972 7.529177 5.141318 48 H 6.704220 8.114518 9.926685 8.087037 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138040 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820369248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000011 0.000011 -0.000014 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3331 1965. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000120 -0.000000997 -0.000000728 2 9 0.000000016 -0.000000201 -0.000000174 3 9 0.000000960 0.000001261 0.000000543 4 8 0.000000253 0.000000320 0.000000153 5 7 -0.000000620 0.000000205 0.000000625 6 7 -0.000000728 0.000000328 0.000000651 7 7 -0.000000723 0.000000655 0.000001152 8 7 0.000000080 -0.000000297 -0.000000497 9 7 -0.000000357 -0.000000047 0.000000072 10 6 -0.000000828 0.000000748 0.000000949 11 6 -0.000000641 0.000000412 0.000000767 12 6 -0.000000321 -0.000000003 0.000000159 13 6 0.000000017 -0.000000006 0.000000006 14 6 0.000000281 -0.000000199 -0.000000403 15 6 0.000000727 -0.000000110 -0.000000551 16 6 0.000000153 -0.000000504 -0.000000444 17 6 -0.000000378 -0.000000961 -0.000000693 18 6 -0.000000124 -0.000000602 -0.000000419 19 6 -0.000000280 -0.000000184 0.000000017 20 6 -0.000000186 -0.000000512 -0.000000289 21 6 -0.000000455 -0.000000775 -0.000000329 22 6 -0.000000483 -0.000000671 -0.000000304 23 6 -0.000000208 -0.000000308 -0.000000071 24 6 0.000000083 -0.000000048 0.000000063 25 6 0.000000082 -0.000000115 -0.000000217 26 6 0.000000299 0.000000330 0.000000082 27 6 0.000000530 0.000000689 0.000000309 28 6 0.000000727 0.000000911 0.000000352 29 6 0.000000653 0.000000752 0.000000270 30 6 0.000000380 0.000000380 0.000000126 31 6 0.000000237 0.000000181 -0.000000015 32 1 -0.000000981 0.000000768 0.000001222 33 1 -0.000000595 0.000000438 0.000000660 34 1 0.000000158 0.000000160 0.000000061 35 1 0.000000195 -0.000000436 -0.000000466 36 1 -0.000000386 -0.000001230 -0.000000848 37 1 -0.000000631 -0.000001055 -0.000000532 38 1 -0.000000701 -0.000000850 -0.000000332 39 1 0.000000220 0.000000264 0.000000083 40 1 0.000000287 0.000000070 -0.000000147 41 1 0.000000601 0.000000818 0.000000365 42 1 0.000000794 0.000000932 0.000000330 43 1 0.000000356 0.000000244 0.000000009 44 1 -0.000000507 -0.000000211 0.000000095 45 1 -0.000000537 -0.000000255 0.000000114 46 1 0.000000896 0.000000054 -0.000000445 47 1 0.000000894 -0.000000360 -0.000000825 48 1 0.000000911 0.000000015 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000032 Search for a local minimum. Step number 141 out of a maximum of 270 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 141 DE= 1.68D-11 DEPred=-1.10D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.23992840D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003132 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.192787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975959 6.687832 2 9 0 -2.023073 10.801314 2.789515 3 9 0 2.366676 9.389048 -0.064358 4 8 0 1.086726 8.436990 4.451642 5 7 0 1.114474 11.198074 5.101789 6 7 0 2.091497 10.926229 5.993000 7 7 0 2.730213 12.591034 4.598074 8 7 0 -0.482873 7.381292 6.490173 9 7 0 3.758083 4.204128 11.986495 10 6 0 3.034044 11.786224 5.648968 11 6 0 1.514404 12.187876 4.279503 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347736 8.334939 4.370522 15 6 0 -1.352042 7.106942 3.450613 16 6 0 -1.466694 7.890383 5.802419 17 6 0 -2.180350 7.281626 8.048478 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978134 4.688870 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105087 6.381589 10.065753 22 6 0 0.823498 5.805739 10.917168 23 6 0 2.016633 5.283167 10.397748 24 6 0 2.264239 5.348896 9.020069 25 6 0 1.326474 5.924118 8.176601 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174310 9.306643 1.956444 28 6 0 1.280404 9.737405 0.642399 29 6 0 0.304994 10.513590 0.034951 30 6 0 -0.814914 10.866135 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973745 11.838080 6.182007 33 1 0 0.894732 12.578358 3.484233 34 1 0 0.938635 8.021950 5.322106 35 1 0 -2.212219 8.961760 4.133341 36 1 0 -2.730402 7.073619 8.954852 37 1 0 -1.012239 6.804138 10.485758 38 1 0 0.637296 5.764836 11.985028 39 1 0 3.188324 4.946625 8.618764 40 1 0 1.513942 5.969535 7.109691 41 1 0 1.956503 8.704826 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470838 0.359341 44 1 0 -0.937207 11.094421 4.812067 45 1 0 -0.271815 10.114798 6.132281 46 1 0 -0.462539 6.499243 3.630764 47 1 0 -2.238540 6.494189 3.634459 48 1 0 -1.357619 7.412363 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432459 3.917682 5.615127 2.836731 0.000000 6 N 5.892390 5.216091 6.255416 3.095426 1.350085 7 N 7.619861 5.391448 5.667728 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364281 9 N 9.351799 12.709409 13.192515 9.045843 10.163815 10 C 7.179458 5.892449 6.231687 4.054997 2.080883 11 C 6.601102 4.081221 5.237263 3.779111 1.347518 12 C 4.085586 3.020717 5.826395 2.423344 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718243 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994584 5.905710 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590943 12.288603 8.010111 9.161411 20 C 3.984201 7.639254 9.498605 4.775618 6.034152 21 C 4.702319 8.726757 10.852353 6.096174 7.023304 22 C 6.076496 9.955776 11.653987 6.985399 7.936030 23 C 6.767349 10.230073 11.244396 6.794667 7.990444 24 C 6.296806 9.323611 9.942843 5.638563 7.133566 25 C 4.981338 8.001700 9.000065 4.499703 6.108521 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917097 2.344368 3.608288 4.794485 4.743186 31 C 5.596699 1.356071 4.067210 3.683607 3.709829 32 H 7.954263 6.967476 6.899094 4.785024 3.122804 33 H 6.805594 3.486274 4.993076 4.257190 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829370 37 H 4.426880 8.731058 11.375578 6.594120 7.267511 38 H 6.775036 10.816706 12.700919 8.005891 8.782184 39 H 7.122249 9.768121 9.788096 5.827887 7.466631 40 H 4.922786 7.383799 7.992947 3.651858 5.615057 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146331 43 H 7.354622 2.554323 4.508660 5.764023 5.476171 44 H 4.164289 2.314246 6.132165 3.359784 2.074627 45 H 3.481091 3.835661 6.773970 2.735913 2.038921 46 H 4.215621 4.653039 5.478080 2.613222 5.170096 47 H 3.470085 4.394506 6.577953 3.936960 5.960058 48 H 4.611225 3.475401 4.884448 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406666 0.000000 9 N 9.158938 11.224325 7.634765 0.000000 10 C 1.321493 1.358091 5.699101 9.908414 0.000000 11 C 2.204736 1.319930 5.655035 11.321310 2.084722 12 C 2.427756 3.601762 3.378370 10.062864 3.467303 13 C 3.305712 4.411514 2.978561 10.030036 4.294135 14 C 4.601689 5.898796 2.479990 10.056641 5.722393 15 C 5.736606 6.932297 3.173271 10.363445 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979698 8.013035 2.306442 7.761698 7.296503 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220289 10.347238 6.488971 1.162684 9.055912 20 C 5.585043 7.826864 2.462587 5.394848 6.797295 21 C 6.485835 8.745951 3.731877 4.832666 7.653249 22 C 7.216278 9.466084 4.877219 3.510043 8.270831 23 C 7.159020 9.356834 5.091051 2.592507 8.116390 24 C 6.348199 8.498220 4.251780 3.513082 7.307265 25 C 5.511306 7.695720 2.870738 4.835946 6.608253 26 C 4.061642 4.396076 4.436533 11.371206 4.692274 27 C 4.445006 4.492913 5.196915 11.546145 4.820961 28 C 5.540768 5.088468 6.546516 12.862526 5.686708 29 C 6.233796 5.569521 7.218165 13.948926 6.370597 30 C 5.967479 5.487223 6.696535 13.814741 6.273237 31 C 4.950141 4.922773 5.370146 12.591621 5.485172 32 H 2.100013 2.149920 6.310259 9.592488 1.081600 33 H 3.233526 2.147043 6.159785 12.272529 3.144870 34 H 3.195939 4.960897 1.948205 8.181634 4.320571 35 H 5.083250 6.149409 3.323127 10.952241 6.148007 36 H 6.845865 8.901780 3.349730 7.715262 8.146554 37 H 6.841761 9.064157 4.071614 5.636331 8.036674 38 H 8.041087 10.273479 5.836192 3.489287 9.063508 39 H 6.622185 8.649439 4.892463 3.495360 7.458123 40 H 5.113647 7.185526 2.522723 5.651199 6.186945 41 H 4.224863 4.530430 4.941352 10.740953 4.604358 42 H 7.184549 6.300253 8.291609 14.951846 7.201571 43 H 6.762872 6.169271 7.455340 14.724573 7.046104 44 H 3.255140 3.966814 4.099973 10.999741 4.117017 45 H 2.502611 4.183026 2.764903 9.243805 3.735768 46 H 5.630405 6.945450 2.992431 9.638436 6.652173 47 H 6.629850 7.923925 3.467625 10.533773 7.737184 48 H 6.094500 6.953718 4.181370 11.328565 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206085 4.787699 4.820754 3.915364 4.675144 18 C 6.660401 4.388100 4.276859 3.672043 4.348348 19 C 10.358178 8.983869 8.944990 8.925041 9.262458 20 C 7.370169 5.371395 5.292236 4.935459 5.478753 21 C 8.355622 6.411067 6.535332 6.147797 6.770607 22 C 9.234047 7.494127 7.604140 7.346406 7.885147 23 C 9.239056 7.691971 7.643400 7.547168 7.933272 24 C 8.355050 6.849505 6.613084 6.601598 6.869283 25 C 7.379523 5.649079 5.356434 5.239246 5.559540 26 C 3.316250 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391820 4.724888 3.809145 4.772100 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332836 2.645473 1.924004 2.496190 3.096276 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746092 5.880045 4.951643 5.674296 37 H 8.595706 6.557786 6.822906 6.312846 7.049853 38 H 10.069750 8.353925 8.565224 8.278072 8.865379 39 H 8.606213 7.310133 6.956998 7.078423 7.210525 40 H 6.832110 5.163036 4.640590 4.613825 4.785019 41 H 3.981557 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132875 5.436723 6.177139 6.065357 43 H 5.064016 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030872 2.503319 3.718858 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314054 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104711 31 C 4.530559 6.854912 6.616141 11.508981 7.774887 32 H 6.732516 7.881489 6.995812 8.833147 7.081981 33 H 5.738242 7.638313 7.222411 11.280751 8.078416 34 H 2.456342 4.208235 3.193652 7.119452 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395145 5.153364 5.022544 9.905024 6.144474 45 H 2.546481 3.916782 3.536381 8.150689 4.488624 46 H 2.767613 4.804081 4.193189 8.574684 5.087842 47 H 2.691683 4.484084 4.393338 9.424751 5.576531 48 H 3.436137 5.708150 5.405111 10.243406 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051076 7.944763 6.731766 27 C 8.715142 9.626732 9.389009 8.169854 7.082019 28 C 10.098549 11.010797 10.749377 9.508539 8.444376 29 C 10.856270 11.868250 11.733482 10.547277 9.401763 30 C 10.335027 11.446581 11.474313 10.382461 9.148603 31 C 8.979827 10.114779 10.203106 9.163144 7.898183 32 H 7.841789 8.290654 8.035524 7.286050 6.779483 33 H 9.094833 10.055941 10.113118 9.207940 8.153749 34 H 5.126629 6.019100 5.867295 4.751566 3.563630 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697489 7.426860 6.440297 42 H 11.933865 12.934984 12.771597 11.564898 10.440976 43 H 11.062546 12.226340 12.337341 11.291448 10.024922 44 H 7.106647 8.266952 8.584618 7.808175 6.570873 45 H 5.425574 6.531680 6.839289 6.122476 4.929054 46 H 6.445983 7.431455 7.308708 6.148433 4.918941 47 H 6.776861 7.930189 8.081779 7.112771 5.802186 48 H 7.834091 8.936223 8.936439 7.821890 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508008 7.280131 7.282970 33 H 3.139218 3.621660 4.036803 4.063078 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030536 9.211749 37 H 8.342889 9.153838 10.523878 11.167566 10.521969 38 H 10.066868 10.649191 12.035370 12.863337 12.395632 39 H 8.171905 8.212948 9.498112 10.629513 10.606110 40 H 5.914414 6.148788 7.488475 8.494818 8.333459 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443708 5.226121 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951178 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851832 8.679536 8.565711 5.249571 5.203898 37 H 9.143910 8.289927 9.273592 5.652635 6.815313 38 H 11.048051 9.038321 10.897425 7.041299 8.943659 39 H 9.463321 7.351654 9.479837 5.038519 8.087409 40 H 7.142085 6.430478 7.563326 2.781878 5.629950 41 H 3.369128 5.308144 4.159716 3.167093 4.521332 42 H 3.390762 8.069719 4.830283 6.932729 6.061383 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549820 3.015032 46 H 4.249163 7.395447 6.230513 2.672558 3.062344 47 H 4.431903 8.581355 6.845222 3.908535 2.517635 48 H 3.069274 7.893229 5.738729 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819081 10.110480 7.368304 5.462762 42 H 11.093418 12.250864 13.935310 11.606004 9.513809 43 H 9.719745 11.166013 13.144040 11.567548 9.251547 44 H 6.045251 7.113574 9.073858 8.325043 6.127941 45 H 4.822896 5.519191 7.348694 6.698147 4.618167 46 H 5.815412 6.883755 8.458293 6.373349 4.036087 47 H 5.374407 6.967079 8.861963 7.529217 5.141363 48 H 6.704211 8.114516 9.926687 8.087060 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496667 6.399376 6.061009 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818291 48 H 3.557227 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822712031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000011 -0.000012 0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2449. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2581 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2449. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2358 1320. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000000955 -0.000000821 2 9 -0.000000001 -0.000000197 -0.000000178 3 9 0.000000933 0.000001280 0.000000550 4 8 0.000000211 0.000000333 0.000000127 5 7 -0.000000541 0.000000290 0.000000417 6 7 -0.000000635 0.000000360 0.000000803 7 7 -0.000000937 0.000000723 0.000000993 8 7 0.000000069 -0.000000383 -0.000000187 9 7 -0.000000281 -0.000000117 0.000000142 10 6 -0.000000834 0.000000526 0.000001088 11 6 -0.000000613 0.000000537 0.000000748 12 6 -0.000000484 -0.000000136 0.000000187 13 6 0.000000207 0.000000182 0.000000016 14 6 0.000000261 -0.000000326 -0.000000323 15 6 0.000000801 -0.000000142 -0.000000553 16 6 -0.000000045 -0.000000451 -0.000000501 17 6 -0.000000123 -0.000000976 -0.000000722 18 6 -0.000000126 -0.000000647 -0.000000456 19 6 -0.000000274 -0.000000174 0.000000027 20 6 -0.000000142 -0.000000494 -0.000000393 21 6 -0.000000437 -0.000000733 -0.000000444 22 6 -0.000000469 -0.000000632 -0.000000259 23 6 -0.000000300 -0.000000250 -0.000000157 24 6 -0.000000036 -0.000000009 -0.000000142 25 6 0.000000066 -0.000000176 -0.000000089 26 6 0.000000302 0.000000310 0.000000116 27 6 0.000000555 0.000000704 0.000000263 28 6 0.000000704 0.000000898 0.000000392 29 6 0.000000647 0.000000763 0.000000275 30 6 0.000000439 0.000000376 0.000000051 31 6 0.000000241 0.000000155 0.000000034 32 1 -0.000000935 0.000000796 0.000001236 33 1 -0.000000549 0.000000381 0.000000722 34 1 0.000000142 0.000000171 0.000000059 35 1 0.000000155 -0.000000435 -0.000000478 36 1 -0.000000369 -0.000001246 -0.000000840 37 1 -0.000000644 -0.000001008 -0.000000515 38 1 -0.000000692 -0.000000836 -0.000000314 39 1 0.000000197 0.000000237 0.000000107 40 1 0.000000263 0.000000042 -0.000000087 41 1 0.000000591 0.000000830 0.000000365 42 1 0.000000786 0.000000925 0.000000354 43 1 0.000000346 0.000000243 0.000000003 44 1 -0.000000470 -0.000000222 0.000000095 45 1 -0.000000514 -0.000000226 0.000000087 46 1 0.000000855 0.000000070 -0.000000459 47 1 0.000000861 -0.000000378 -0.000000825 48 1 0.000000911 0.000000019 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000032 Search for a local minimum. Step number 142 out of a maximum of 270 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 142 DE= -1.82D-12 DEPred=-1.19D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.22054421D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003107 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 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0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.167745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975978 6.687837 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366689 9.389062 -0.064350 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114460 11.198086 5.101789 6 7 0 2.091481 10.926251 5.993005 7 7 0 2.730188 12.591059 4.598078 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758069 4.204092 11.986488 10 6 0 3.034022 11.786253 5.648974 11 6 0 1.514383 12.187890 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352023 7.106933 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180339 7.281645 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978125 4.688841 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105061 6.381632 10.065758 22 6 0 0.823520 5.805774 10.917171 23 6 0 2.016627 5.283148 10.397744 24 6 0 2.264211 5.348831 9.020059 25 6 0 1.326452 5.924062 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973722 11.838118 6.182015 33 1 0 0.894710 12.578365 3.484231 34 1 0 0.938640 8.021955 5.322108 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730389 7.073646 8.954861 37 1 0 -1.012191 6.804225 10.485767 38 1 0 0.637336 5.764907 11.985036 39 1 0 3.188276 4.946519 8.618748 40 1 0 1.513900 5.969445 7.109677 41 1 0 1.956514 8.704840 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470825 0.359334 44 1 0 -0.937220 11.094416 4.812064 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462518 6.499240 3.630771 47 1 0 -2.238519 6.494175 3.634457 48 1 0 -1.357596 7.412351 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432438 3.917682 5.615126 2.836732 0.000000 6 N 5.892370 5.216091 6.255417 3.095428 1.350085 7 N 7.619839 5.391447 5.667729 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192520 9.045850 10.163843 10 C 7.179437 5.892448 6.231688 4.055001 2.080882 11 C 6.601079 4.081219 5.237263 3.779113 1.347518 12 C 4.085565 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535971 4.994580 5.905694 18 C 2.544208 6.351224 8.793632 4.094434 5.323416 19 C 8.192198 11.590950 12.288607 8.010117 9.161437 20 C 3.984200 7.639255 9.498605 4.775619 6.034159 21 C 4.702320 8.726745 10.852340 6.096159 7.023278 22 C 6.076496 9.955769 11.653976 6.985387 7.936015 23 C 6.767347 10.230078 11.244399 6.794672 7.990465 24 C 6.296803 9.323628 9.942860 5.638584 7.133620 25 C 4.981335 8.001718 9.000081 4.499727 6.108574 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917090 2.344368 3.608288 4.794485 4.743185 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954242 6.967475 6.899095 4.785028 3.122805 33 H 6.805571 3.486271 4.993075 4.257190 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829350 37 H 4.426881 8.731032 11.375552 6.594091 7.267453 38 H 6.775037 10.816691 12.700900 8.005872 8.782150 39 H 7.122246 9.768149 9.788126 5.827923 7.466713 40 H 4.922781 7.383828 7.992978 3.651907 5.615144 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164264 2.314247 6.132167 3.359784 2.074628 45 H 3.481068 3.835662 6.773970 2.735912 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170097 47 H 3.470107 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409222 6.406676 0.000000 9 N 9.158973 11.224366 7.634765 0.000000 10 C 1.321493 1.358091 5.699112 9.908456 0.000000 11 C 2.204736 1.319930 5.655043 11.321342 2.084722 12 C 2.427756 3.601762 3.378377 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173262 10.363430 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979682 8.013018 2.306442 7.761695 7.296486 18 C 5.196122 7.335221 1.378391 6.864398 6.497903 19 C 8.220321 10.347273 6.488971 1.162684 9.055950 20 C 5.585054 7.826873 2.462587 5.394847 6.797306 21 C 6.485806 8.745922 3.731873 4.832666 7.653219 22 C 7.216261 9.466067 4.877215 3.510044 8.270813 23 C 7.159047 9.356862 5.091051 2.592507 8.116421 24 C 6.348268 8.498289 4.251783 3.513082 7.307340 25 C 5.511372 7.695784 2.870742 4.835946 6.608323 26 C 4.061642 4.396076 4.436534 11.371212 4.692275 27 C 4.445007 4.492914 5.196916 11.546151 4.820962 28 C 5.540768 5.088469 6.546517 12.862531 5.686708 29 C 6.233796 5.569520 7.218166 13.948933 6.370596 30 C 5.967478 5.487221 6.696536 13.814748 6.273236 31 C 4.950141 4.922772 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310271 9.592537 1.081600 33 H 3.233526 2.147043 6.159792 12.272557 3.144870 34 H 3.195947 4.960905 1.948207 8.181640 4.320580 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845845 8.901758 3.349730 7.715257 8.146532 37 H 6.841695 9.064091 4.071607 5.636332 8.036605 38 H 8.041048 10.273438 5.836188 3.489287 9.063465 39 H 6.622287 8.649546 4.892467 3.495359 7.458239 40 H 5.113754 7.185629 2.522730 5.651199 6.187057 41 H 4.224864 4.530432 4.941353 10.740958 4.604360 42 H 7.184549 6.300252 8.291610 14.951852 7.201570 43 H 6.762872 6.169269 7.455341 14.724580 7.046103 44 H 3.255140 3.966814 4.099978 10.999758 4.117016 45 H 2.502610 4.183025 2.764911 9.243823 3.735767 46 H 5.630408 6.945453 2.992420 9.638417 6.652176 47 H 6.629852 7.923926 3.467616 10.533754 7.737186 48 H 6.094501 6.953718 4.181362 11.328550 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820748 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358207 8.983885 8.944997 8.925040 9.262444 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355595 6.411046 6.535318 6.147792 6.770606 22 C 9.234031 7.494114 7.604131 7.346401 7.885143 23 C 9.239079 7.691984 7.643405 7.547166 7.933260 24 C 8.355108 6.849543 6.613105 6.601600 6.869264 25 C 7.379577 5.649117 5.356455 5.239248 5.559521 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084929 4.352898 5.125936 5.100763 30 C 4.405552 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746075 5.880038 4.951644 5.674305 37 H 8.595646 6.557739 6.822877 6.312836 7.049858 38 H 10.069715 8.353898 8.565206 8.278066 8.865379 39 H 8.606301 7.310190 6.957030 7.078427 7.210500 40 H 6.832199 5.163101 4.640631 4.613831 4.784991 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553789 6.132876 5.436723 6.177139 6.065359 43 H 5.064015 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535669 7.917331 11.890659 8.766155 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508988 7.774888 32 H 6.732517 7.881473 6.995813 8.833191 7.081994 33 H 5.738239 7.638297 7.222409 11.280776 8.078421 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186011 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153347 5.022540 9.905039 6.144476 45 H 2.546478 3.916764 3.536377 8.150706 4.488629 46 H 2.767613 4.804087 4.193185 8.574666 5.087832 47 H 2.691685 4.484097 4.393338 9.424733 5.576524 48 H 3.436137 5.708156 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944781 6.731785 27 C 8.715128 9.626722 9.389012 8.169872 7.082037 28 C 10.098536 11.010786 10.749380 9.508556 8.444393 29 C 10.856257 11.868240 11.733486 10.547294 9.401779 30 C 10.335014 11.446572 11.474317 10.382478 9.148619 31 C 8.979814 10.114770 10.203111 9.163161 7.898201 32 H 7.841758 8.290636 8.035560 7.286135 6.779560 33 H 9.094808 10.055927 10.113138 9.207990 8.153797 34 H 5.126615 6.019090 5.867299 4.751586 3.563654 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066390 8.697492 7.426879 6.440316 42 H 11.933852 12.934974 12.771600 11.564914 10.440991 43 H 11.062534 12.226332 12.337346 11.291464 10.024938 44 H 7.106625 8.266939 8.584630 7.808209 6.570907 45 H 5.425551 6.531667 6.839302 6.122516 4.929095 46 H 6.445980 7.431448 7.308691 6.148407 4.918916 47 H 6.776868 7.930190 8.081764 7.112742 5.802158 48 H 7.834088 8.936217 8.936426 7.821871 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280131 7.282969 33 H 3.139216 3.621659 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342861 9.153811 10.523851 11.167540 10.521943 38 H 10.066850 10.649173 12.035351 12.863319 12.395616 39 H 8.171936 8.212980 9.498142 10.629541 10.606139 40 H 5.914449 6.148824 7.488507 8.494848 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951188 4.913308 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679514 8.565691 5.249567 5.203898 37 H 9.143883 8.289854 9.273536 5.652608 6.815304 38 H 11.048035 9.038275 10.897391 7.041282 8.943654 39 H 9.463350 7.351784 9.479915 5.038552 8.087417 40 H 7.142116 6.430598 7.563404 2.781928 5.629958 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069719 4.830281 6.932728 6.061382 43 H 2.135737 8.075734 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395451 6.230514 2.672551 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819054 10.110461 7.368337 5.462801 42 H 11.093415 12.250838 13.935292 11.606032 9.513838 43 H 9.719739 11.165988 13.144024 11.567576 9.251574 44 H 6.045231 7.113527 9.073832 8.325095 6.127997 45 H 4.822876 5.519140 7.348666 6.698205 4.618234 46 H 5.815420 6.883758 8.458289 6.373316 4.036050 47 H 5.374423 6.967099 8.861972 7.529177 5.141318 48 H 6.704220 8.114518 9.926684 8.087037 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820206051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000010 0.000012 -0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1360. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1360. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1507. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 -0.000000996 -0.000000711 2 9 0.000000009 -0.000000198 -0.000000167 3 9 0.000000958 0.000001262 0.000000546 4 8 0.000000257 0.000000312 0.000000166 5 7 -0.000000622 0.000000179 0.000000667 6 7 -0.000000761 0.000000355 0.000000590 7 7 -0.000000665 0.000000692 0.000001162 8 7 0.000000062 -0.000000312 -0.000000471 9 7 -0.000000353 -0.000000050 0.000000076 10 6 -0.000000828 0.000000735 0.000000961 11 6 -0.000000673 0.000000357 0.000000784 12 6 -0.000000298 0.000000020 0.000000165 13 6 0.000000010 -0.000000000 0.000000013 14 6 0.000000287 -0.000000187 -0.000000434 15 6 0.000000732 -0.000000113 -0.000000551 16 6 0.000000207 -0.000000527 -0.000000415 17 6 -0.000000356 -0.000000977 -0.000000682 18 6 -0.000000120 -0.000000574 -0.000000476 19 6 -0.000000279 -0.000000184 0.000000016 20 6 -0.000000198 -0.000000512 -0.000000272 21 6 -0.000000451 -0.000000774 -0.000000346 22 6 -0.000000509 -0.000000657 -0.000000297 23 6 -0.000000199 -0.000000315 -0.000000046 24 6 0.000000093 -0.000000052 0.000000041 25 6 0.000000055 -0.000000101 -0.000000234 26 6 0.000000291 0.000000325 0.000000089 27 6 0.000000537 0.000000687 0.000000304 28 6 0.000000723 0.000000916 0.000000342 29 6 0.000000655 0.000000747 0.000000274 30 6 0.000000386 0.000000379 0.000000122 31 6 0.000000238 0.000000182 -0.000000023 32 1 -0.000000979 0.000000773 0.000001219 33 1 -0.000000601 0.000000449 0.000000646 34 1 0.000000160 0.000000161 0.000000053 35 1 0.000000183 -0.000000429 -0.000000469 36 1 -0.000000387 -0.000001227 -0.000000854 37 1 -0.000000620 -0.000001062 -0.000000535 38 1 -0.000000697 -0.000000853 -0.000000333 39 1 0.000000226 0.000000263 0.000000083 40 1 0.000000289 0.000000070 -0.000000132 41 1 0.000000602 0.000000817 0.000000367 42 1 0.000000794 0.000000932 0.000000333 43 1 0.000000357 0.000000244 0.000000011 44 1 -0.000000511 -0.000000214 0.000000094 45 1 -0.000000542 -0.000000259 0.000000101 46 1 0.000000895 0.000000057 -0.000000443 47 1 0.000000889 -0.000000362 -0.000000822 48 1 0.000000911 0.000000018 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000033 Search for a local minimum. Step number 143 out of a maximum of 270 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 143 DE= -1.32D-11 DEPred=-1.17D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.40003595D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003240 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 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-0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.263072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687832 2 9 0 -2.023073 10.801314 2.789515 3 9 0 2.366675 9.389048 -0.064358 4 8 0 1.086725 8.436990 4.451642 5 7 0 1.114475 11.198073 5.101789 6 7 0 2.091497 10.926228 5.993001 7 7 0 2.730214 12.591033 4.598075 8 7 0 -0.482873 7.381293 6.490172 9 7 0 3.758083 4.204130 11.986495 10 6 0 3.034045 11.786222 5.648969 11 6 0 1.514405 12.187875 4.279503 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347736 8.334939 4.370522 15 6 0 -1.352043 7.106943 3.450613 16 6 0 -1.466694 7.890383 5.802419 17 6 0 -2.180350 7.281625 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978135 4.688871 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105088 6.381587 10.065753 22 6 0 0.823497 5.805738 10.917168 23 6 0 2.016633 5.283168 10.397748 24 6 0 2.264240 5.348899 9.020069 25 6 0 1.326475 5.924120 8.176601 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174310 9.306643 1.956443 28 6 0 1.280404 9.737405 0.642399 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973746 11.838077 6.182008 33 1 0 0.894734 12.578357 3.484233 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961761 4.133342 36 1 0 -2.730402 7.073618 8.954851 37 1 0 -1.012241 6.804134 10.485758 38 1 0 0.637294 5.764834 11.985027 39 1 0 3.188326 4.946630 8.618765 40 1 0 1.513943 5.969539 7.109691 41 1 0 1.956503 8.704825 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470838 0.359341 44 1 0 -0.937206 11.094421 4.812067 45 1 0 -0.271815 10.114798 6.132280 46 1 0 -0.462540 6.499244 3.630763 47 1 0 -2.238541 6.494190 3.634458 48 1 0 -1.357620 7.412364 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432460 3.917683 5.615127 2.836731 0.000000 6 N 5.892391 5.216091 6.255417 3.095425 1.350085 7 N 7.619862 5.391449 5.667729 4.469739 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364280 9 N 9.351799 12.709408 13.192515 9.045843 10.163813 10 C 7.179459 5.892449 6.231688 4.054997 2.080883 11 C 6.601103 4.081221 5.237263 3.779111 1.347518 12 C 4.085587 3.020717 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718242 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994585 5.905710 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590942 12.288603 8.010111 9.161409 20 C 3.984201 7.639253 9.498605 4.775618 6.034151 21 C 4.702319 8.726757 10.852353 6.096174 7.023304 22 C 6.076496 9.955776 11.653987 6.985399 7.936030 23 C 6.767349 10.230072 11.244396 6.794667 7.990443 24 C 6.296806 9.323610 9.942843 5.638562 7.133563 25 C 4.981338 8.001700 9.000064 4.499702 6.108518 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917097 2.344368 3.608288 4.794485 4.743186 31 C 5.596700 1.356071 4.067210 3.683607 3.709829 32 H 7.954263 6.967476 6.899095 4.785023 3.122804 33 H 6.805595 3.486275 4.993076 4.257190 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829370 37 H 4.426880 8.731059 11.375579 6.594121 7.267512 38 H 6.775036 10.816707 12.700920 8.005892 8.782184 39 H 7.122249 9.768120 9.788095 5.827885 7.466627 40 H 4.922786 7.383797 7.992945 3.651857 5.615053 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354622 2.554323 4.508660 5.764023 5.476172 44 H 4.164291 2.314246 6.132165 3.359784 2.074627 45 H 3.481092 3.835660 6.773970 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170096 47 H 3.470084 4.394506 6.577953 3.936960 5.960058 48 H 4.611224 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409209 6.406665 0.000000 9 N 9.158935 11.224322 7.634765 0.000000 10 C 1.321493 1.358091 5.699100 9.908410 0.000000 11 C 2.204736 1.319930 5.655034 11.321307 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467303 13 C 3.305712 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363446 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979698 8.013035 2.306442 7.761698 7.296503 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220286 10.347235 6.488971 1.162684 9.055908 20 C 5.585042 7.826862 2.462587 5.394848 6.797293 21 C 6.485835 8.745951 3.731877 4.832666 7.653248 22 C 7.216277 9.466083 4.877219 3.510043 8.270830 23 C 7.159017 9.356831 5.091051 2.592507 8.116387 24 C 6.348196 8.498216 4.251780 3.513082 7.307260 25 C 5.511302 7.695717 2.870738 4.835946 6.608249 26 C 4.061642 4.396076 4.436533 11.371205 4.692275 27 C 4.445006 4.492914 5.196915 11.546145 4.820962 28 C 5.540768 5.088469 6.546516 12.862526 5.686709 29 C 6.233797 5.569522 7.218165 13.948926 6.370598 30 C 5.967479 5.487224 6.696535 13.814740 6.273238 31 C 4.950141 4.922774 5.370145 12.591620 5.485173 32 H 2.100013 2.149920 6.310257 9.592483 1.081600 33 H 3.233526 2.147043 6.159785 12.272527 3.144870 34 H 3.195938 4.960897 1.948205 8.181634 4.320570 35 H 5.083250 6.149409 3.323126 10.952241 6.148007 36 H 6.845865 8.901781 3.349730 7.715262 8.146554 37 H 6.841762 9.064159 4.071615 5.636331 8.036675 38 H 8.041087 10.273479 5.836192 3.489287 9.063507 39 H 6.622180 8.649434 4.892462 3.495360 7.458117 40 H 5.113642 7.185521 2.522722 5.651199 6.186940 41 H 4.224863 4.530430 4.941352 10.740952 4.604358 42 H 7.184550 6.300254 8.291609 14.951846 7.201572 43 H 6.762873 6.169273 7.455340 14.724572 7.046105 44 H 3.255140 3.966814 4.099973 10.999740 4.117017 45 H 2.502611 4.183026 2.764902 9.243804 3.735768 46 H 5.630405 6.945450 2.992431 9.638437 6.652173 47 H 6.629850 7.923925 3.467625 10.533774 7.737184 48 H 6.094500 6.953718 4.181370 11.328566 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206086 4.787700 4.820755 3.915364 4.675144 18 C 6.660401 4.388100 4.276859 3.672043 4.348348 19 C 10.358176 8.983868 8.944990 8.925042 9.262458 20 C 7.370168 5.371395 5.292236 4.935459 5.478754 21 C 8.355622 6.411068 6.535333 6.147797 6.770607 22 C 9.234046 7.494128 7.604141 7.346406 7.885148 23 C 9.239054 7.691970 7.643399 7.547168 7.933273 24 C 8.355047 6.849504 6.613084 6.601598 6.869284 25 C 7.379520 5.649077 5.356433 5.239246 5.559541 26 C 3.316250 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332835 2.645473 1.924004 2.496190 3.096277 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126063 5.746093 5.880045 4.951643 5.674295 37 H 8.595708 6.557788 6.822906 6.312847 7.049853 38 H 10.069751 8.353926 8.565224 8.278072 8.865379 39 H 8.606209 7.310130 6.956996 7.078422 7.210527 40 H 6.832106 5.163034 4.640589 4.613824 4.785020 41 H 3.981557 3.819017 2.722644 3.864016 3.820953 42 H 5.553791 6.132875 5.436723 6.177139 6.065357 43 H 5.064017 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314054 6.775110 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766154 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217202 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732515 7.881489 6.995811 8.833143 7.081979 33 H 5.738242 7.638314 7.222411 11.280749 8.078415 34 H 2.456342 4.208235 3.193652 7.119452 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878810 44 H 3.395146 5.153366 5.022545 9.905023 6.144474 45 H 2.546481 3.916783 3.536381 8.150689 4.488624 46 H 2.767613 4.804080 4.193189 8.574685 5.087843 47 H 2.691683 4.484083 4.393338 9.424752 5.576531 48 H 3.436137 5.708150 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089734 9.051076 7.944762 6.731765 27 C 8.715142 9.626733 9.389009 8.169853 7.082018 28 C 10.098550 11.010797 10.749377 9.508538 8.444375 29 C 10.856270 11.868250 11.733482 10.547277 9.401762 30 C 10.335027 11.446581 11.474312 10.382461 9.148602 31 C 8.979827 10.114779 10.203106 9.163143 7.898182 32 H 7.841788 8.290653 8.035521 7.286044 6.779479 33 H 9.094834 10.055941 10.113117 9.207937 8.153747 34 H 5.126629 6.019100 5.867295 4.751565 3.563629 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697489 7.426860 6.440296 42 H 11.933865 12.934984 12.771597 11.564897 10.440975 43 H 11.062546 12.226341 12.337341 11.291447 10.024921 44 H 7.106648 8.266953 8.584618 7.808174 6.570872 45 H 5.425575 6.531681 6.839288 6.122475 4.929053 46 H 6.445984 7.431456 7.308709 6.148434 4.918942 47 H 6.776861 7.930189 8.081780 7.112772 5.802188 48 H 7.834091 8.936223 8.936440 7.821891 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508010 7.280132 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342889 9.153838 10.523879 11.167566 10.521970 38 H 10.066868 10.649192 12.035370 12.863337 12.395633 39 H 8.171904 8.212947 9.498111 10.629512 10.606109 40 H 5.914412 6.148787 7.488473 8.494817 8.333458 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970037 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738551 5.443708 5.226121 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951177 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851832 8.679535 8.565712 5.249571 5.203898 37 H 9.143910 8.289928 9.273594 5.652635 6.815313 38 H 11.048052 9.038320 10.897425 7.041299 8.943659 39 H 9.463320 7.351647 9.479833 5.038518 8.087409 40 H 7.142084 6.430472 7.563323 2.781876 5.629950 41 H 3.369128 5.308145 4.159715 3.167093 4.521332 42 H 3.390762 8.069720 4.830283 6.932729 6.061383 43 H 2.135737 8.075736 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582243 3.800278 2.549820 3.015032 46 H 4.249163 7.395447 6.230512 2.672558 3.062344 47 H 4.431903 8.581355 6.845222 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819082 10.110481 7.368303 5.462761 42 H 11.093418 12.250864 13.935310 11.606002 9.513808 43 H 9.719745 11.166014 13.144040 11.567547 9.251546 44 H 6.045252 7.113576 9.073859 8.325041 6.127939 45 H 4.822897 5.519193 7.348695 6.698145 4.618164 46 H 5.815412 6.883755 8.458293 6.373350 4.036089 47 H 5.374406 6.967078 8.861963 7.529219 5.141365 48 H 6.704210 8.114516 9.926687 8.087061 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061008 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822890033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000012 0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3331 1942. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 -0.000000952 -0.000000829 2 9 0.000000002 -0.000000198 -0.000000184 3 9 0.000000935 0.000001280 0.000000547 4 8 0.000000203 0.000000339 0.000000122 5 7 -0.000000514 0.000000314 0.000000396 6 7 -0.000000623 0.000000342 0.000000839 7 7 -0.000000973 0.000000712 0.000000970 8 7 0.000000061 -0.000000374 -0.000000185 9 7 -0.000000279 -0.000000119 0.000000144 10 6 -0.000000849 0.000000516 0.000001092 11 6 -0.000000610 0.000000564 0.000000739 12 6 -0.000000490 -0.000000146 0.000000189 13 6 0.000000209 0.000000177 0.000000010 14 6 0.000000258 -0.000000332 -0.000000318 15 6 0.000000801 -0.000000142 -0.000000552 16 6 -0.000000052 -0.000000440 -0.000000529 17 6 -0.000000123 -0.000000973 -0.000000717 18 6 -0.000000119 -0.000000663 -0.000000440 19 6 -0.000000285 -0.000000166 0.000000018 20 6 -0.000000137 -0.000000497 -0.000000401 21 6 -0.000000438 -0.000000732 -0.000000450 22 6 -0.000000453 -0.000000640 -0.000000260 23 6 -0.000000295 -0.000000252 -0.000000169 24 6 -0.000000044 -0.000000007 -0.000000131 25 6 0.000000070 -0.000000181 -0.000000073 26 6 0.000000313 0.000000311 0.000000111 27 6 0.000000549 0.000000706 0.000000267 28 6 0.000000706 0.000000894 0.000000402 29 6 0.000000648 0.000000766 0.000000271 30 6 0.000000433 0.000000376 0.000000056 31 6 0.000000243 0.000000154 0.000000040 32 1 -0.000000934 0.000000794 0.000001237 33 1 -0.000000541 0.000000375 0.000000732 34 1 0.000000140 0.000000173 0.000000058 35 1 0.000000160 -0.000000438 -0.000000474 36 1 -0.000000371 -0.000001248 -0.000000835 37 1 -0.000000650 -0.000001004 -0.000000510 38 1 -0.000000693 -0.000000834 -0.000000311 39 1 0.000000191 0.000000237 0.000000109 40 1 0.000000263 0.000000040 -0.000000091 41 1 0.000000589 0.000000832 0.000000363 42 1 0.000000786 0.000000925 0.000000352 43 1 0.000000345 0.000000244 0.000000002 44 1 -0.000000466 -0.000000223 0.000000097 45 1 -0.000000513 -0.000000223 0.000000096 46 1 0.000000854 0.000000070 -0.000000460 47 1 0.000000863 -0.000000377 -0.000000826 48 1 0.000000911 0.000000017 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000036 Search for a local minimum. Step number 144 out of a maximum of 270 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 144 DE= -1.68D-11 DEPred=-1.26D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.62371466D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003369 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.364324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975979 6.687838 2 9 0 -2.023078 10.801300 2.789507 3 9 0 2.366690 9.389063 -0.064350 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114459 11.198086 5.101789 6 7 0 2.091481 10.926252 5.993004 7 7 0 2.730186 12.591061 4.598077 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758069 4.204090 11.986488 10 6 0 3.034021 11.786255 5.648973 11 6 0 1.514382 12.187891 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352022 7.106933 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180339 7.281646 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688839 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105060 6.381633 10.065758 22 6 0 0.823521 5.805775 10.917172 23 6 0 2.016627 5.283147 10.397744 24 6 0 2.264210 5.348829 9.020059 25 6 0 1.326451 5.924060 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306652 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973721 11.838120 6.182014 33 1 0 0.894708 12.578365 3.484231 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730388 7.073647 8.954862 37 1 0 -1.012189 6.804228 10.485767 38 1 0 0.637337 5.764909 11.985036 39 1 0 3.188274 4.946514 8.618748 40 1 0 1.513899 5.969442 7.109677 41 1 0 1.956514 8.704840 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470824 0.359334 44 1 0 -0.937221 11.094416 4.812064 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462517 6.499239 3.630772 47 1 0 -2.238518 6.494175 3.634457 48 1 0 -1.357595 7.412351 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432437 3.917681 5.615126 2.836732 0.000000 6 N 5.892370 5.216091 6.255416 3.095428 1.350085 7 N 7.619838 5.391446 5.667728 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709418 13.192520 9.045850 10.163845 10 C 7.179437 5.892447 6.231687 4.055001 2.080882 11 C 6.601078 4.081218 5.237263 3.779113 1.347518 12 C 4.085564 3.020717 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812576 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905693 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590951 12.288607 8.010117 9.161438 20 C 3.984200 7.639255 9.498605 4.775619 6.034160 21 C 4.702320 8.726745 10.852339 6.096158 7.023278 22 C 6.076496 9.955768 11.653975 6.985387 7.936015 23 C 6.767347 10.230078 11.244399 6.794672 7.990467 24 C 6.296803 9.323629 9.942860 5.638585 7.133623 25 C 4.981335 8.001718 9.000082 4.499728 6.108576 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954242 6.967474 6.899094 4.785028 3.122804 33 H 6.805570 3.486270 4.993075 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829350 37 H 4.426881 8.731031 11.375551 6.594090 7.267451 38 H 6.775037 10.816691 12.700900 8.005871 8.782150 39 H 7.122246 9.768150 9.788127 5.827924 7.466717 40 H 4.922781 7.383829 7.992980 3.651909 5.615148 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164262 2.314247 6.132167 3.359784 2.074628 45 H 3.481067 3.835663 6.773970 2.735911 2.038921 46 H 4.215634 4.653043 5.478085 2.613222 5.170098 47 H 3.470108 4.394506 6.577954 3.936960 5.960059 48 H 4.611238 3.475405 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158976 11.224369 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908460 0.000000 11 C 2.204736 1.319930 5.655044 11.321344 2.084722 12 C 2.427756 3.601762 3.378377 10.062883 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173262 10.363429 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979682 8.013018 2.306442 7.761695 7.296486 18 C 5.196123 7.335222 1.378391 6.864398 6.497904 19 C 8.220324 10.347276 6.488971 1.162684 9.055952 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485806 8.745922 3.731873 4.832666 7.653219 22 C 7.216262 9.466067 4.877215 3.510044 8.270814 23 C 7.159049 9.356865 5.091051 2.592507 8.116424 24 C 6.348271 8.498293 4.251783 3.513082 7.307345 25 C 5.511375 7.695787 2.870742 4.835946 6.608327 26 C 4.061642 4.396076 4.436534 11.371213 4.692274 27 C 4.445006 4.492914 5.196916 11.546151 4.820962 28 C 5.540767 5.088468 6.546517 12.862531 5.686707 29 C 6.233795 5.569519 7.218166 13.948933 6.370595 30 C 5.967478 5.487220 6.696536 13.814748 6.273235 31 C 4.950140 4.922771 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310272 9.592541 1.081600 33 H 3.233526 2.147043 6.159792 12.272559 3.144870 34 H 3.195948 4.960906 1.948207 8.181640 4.320581 35 H 5.083253 6.149409 3.323127 10.952243 6.148008 36 H 6.845844 8.901758 3.349730 7.715257 8.146532 37 H 6.841694 9.064089 4.071606 5.636332 8.036603 38 H 8.041047 10.273438 5.836188 3.489287 9.063465 39 H 6.622292 8.649551 4.892468 3.495359 7.458244 40 H 5.113759 7.185633 2.522730 5.651199 6.187063 41 H 4.224864 4.530432 4.941353 10.740958 4.604360 42 H 7.184548 6.300251 8.291610 14.951852 7.201569 43 H 6.762871 6.169268 7.455341 14.724581 7.046102 44 H 3.255139 3.966814 4.099978 10.999759 4.117016 45 H 2.502610 4.183025 2.764912 9.243824 3.735767 46 H 5.630408 6.945454 2.992419 9.638416 6.652177 47 H 6.629853 7.923926 3.467616 10.533754 7.737187 48 H 6.094500 6.953718 4.181362 11.328549 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206068 4.787683 4.820748 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358209 8.983886 8.944997 8.925040 9.262443 20 C 7.370178 5.371399 5.292237 4.935458 5.478746 21 C 8.355595 6.411045 6.535318 6.147791 6.770606 22 C 9.234031 7.494114 7.604130 7.346401 7.885143 23 C 9.239081 7.691985 7.643405 7.547166 7.933259 24 C 8.355111 6.849545 6.613106 6.601600 6.869263 25 C 7.379580 5.649119 5.356456 5.239248 5.559521 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746074 5.880038 4.951644 5.674305 37 H 8.595645 6.557737 6.822876 6.312836 7.049858 38 H 10.069714 8.353898 8.565206 8.278065 8.865378 39 H 8.606305 7.310192 6.957032 7.078428 7.210499 40 H 6.832203 5.163103 4.640632 4.613831 4.784990 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854907 6.616139 11.508988 7.774888 32 H 6.732517 7.881473 6.995814 8.833195 7.081996 33 H 5.738238 7.638296 7.222409 11.280777 8.078422 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153346 5.022539 9.905040 6.144476 45 H 2.546478 3.916764 3.536377 8.150706 4.488629 46 H 2.767613 4.804087 4.193184 8.574665 5.087832 47 H 2.691685 4.484098 4.393338 9.424733 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051081 7.944782 6.731786 27 C 8.715128 9.626721 9.389012 8.169873 7.082038 28 C 10.098535 11.010786 10.749380 9.508556 8.444394 29 C 10.856257 11.868240 11.733486 10.547295 9.401780 30 C 10.335014 11.446572 11.474317 10.382479 9.148620 31 C 8.979813 10.114770 10.203111 9.163162 7.898201 32 H 7.841758 8.290637 8.035563 7.286139 6.779564 33 H 9.094808 10.055927 10.113139 9.207993 8.153799 34 H 5.126614 6.019089 5.867300 4.751587 3.563655 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269419 9.066390 8.697492 7.426880 6.440317 42 H 11.933851 12.934973 12.771601 11.564915 10.440992 43 H 11.062534 12.226331 12.337346 11.291465 10.024938 44 H 7.106624 8.266938 8.584631 7.808210 6.570908 45 H 5.425550 6.531666 6.839303 6.122517 4.929097 46 H 6.445980 7.431447 7.308690 6.148406 4.918914 47 H 6.776868 7.930190 8.081763 7.112741 5.802157 48 H 7.834088 8.936217 8.936425 7.821870 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508008 7.280130 7.282968 33 H 3.139216 3.621659 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211743 37 H 8.342860 9.153810 10.523850 11.167539 10.521942 38 H 10.066850 10.649172 12.035351 12.863318 12.395615 39 H 8.171937 8.212981 9.498143 10.629543 10.606140 40 H 5.914450 6.148825 7.488508 8.494850 8.333490 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913800 4.970039 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738557 5.443714 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951189 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851825 8.679514 8.565690 5.249567 5.203898 37 H 9.143882 8.289853 9.273535 5.652607 6.815304 38 H 11.048034 9.038275 10.897391 7.041281 8.943654 39 H 9.463351 7.351791 9.479919 5.038554 8.087417 40 H 7.142117 6.430604 7.563407 2.781930 5.629959 41 H 3.369128 5.308146 4.159716 3.167092 4.521331 42 H 3.390762 8.069717 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015036 46 H 4.249168 7.395451 6.230515 2.672550 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738729 3.764916 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110461 7.368338 5.462802 42 H 11.093415 12.250837 13.935291 11.606033 9.513839 43 H 9.719739 11.165987 13.144023 11.567577 9.251575 44 H 6.045229 7.113525 9.073831 8.325097 6.127999 45 H 4.822875 5.519138 7.348665 6.698207 4.618236 46 H 5.815421 6.883758 8.458289 6.373314 4.036048 47 H 5.374424 6.967099 8.861972 7.529175 5.141316 48 H 6.704220 8.114518 9.926684 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399382 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820071267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000010 0.000013 -0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2954 2778. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000000997 -0.000000703 2 9 0.000000010 -0.000000199 -0.000000160 3 9 0.000000957 0.000001261 0.000000548 4 8 0.000000265 0.000000307 0.000000172 5 7 -0.000000655 0.000000154 0.000000692 6 7 -0.000000771 0.000000372 0.000000557 7 7 -0.000000628 0.000000698 0.000001190 8 7 0.000000065 -0.000000315 -0.000000480 9 7 -0.000000354 -0.000000048 0.000000075 10 6 -0.000000806 0.000000751 0.000000954 11 6 -0.000000680 0.000000331 0.000000788 12 6 -0.000000289 0.000000032 0.000000158 13 6 0.000000001 -0.000000002 0.000000017 14 6 0.000000291 -0.000000176 -0.000000442 15 6 0.000000728 -0.000000114 -0.000000553 16 6 0.000000217 -0.000000534 -0.000000398 17 6 -0.000000358 -0.000000980 -0.000000686 18 6 -0.000000127 -0.000000563 -0.000000481 19 6 -0.000000271 -0.000000190 0.000000023 20 6 -0.000000204 -0.000000510 -0.000000269 21 6 -0.000000449 -0.000000777 -0.000000335 22 6 -0.000000523 -0.000000651 -0.000000296 23 6 -0.000000201 -0.000000315 -0.000000038 24 6 0.000000101 -0.000000055 0.000000035 25 6 0.000000054 -0.000000098 -0.000000245 26 6 0.000000281 0.000000325 0.000000091 27 6 0.000000539 0.000000687 0.000000303 28 6 0.000000721 0.000000922 0.000000332 29 6 0.000000656 0.000000744 0.000000277 30 6 0.000000389 0.000000379 0.000000119 31 6 0.000000236 0.000000182 -0.000000028 32 1 -0.000000982 0.000000773 0.000001217 33 1 -0.000000607 0.000000455 0.000000638 34 1 0.000000164 0.000000158 0.000000056 35 1 0.000000182 -0.000000427 -0.000000470 36 1 -0.000000387 -0.000001225 -0.000000858 37 1 -0.000000616 -0.000001066 -0.000000538 38 1 -0.000000697 -0.000000854 -0.000000337 39 1 0.000000230 0.000000263 0.000000081 40 1 0.000000290 0.000000071 -0.000000133 41 1 0.000000604 0.000000816 0.000000368 42 1 0.000000794 0.000000932 0.000000335 43 1 0.000000357 0.000000244 0.000000012 44 1 -0.000000515 -0.000000214 0.000000092 45 1 -0.000000544 -0.000000263 0.000000094 46 1 0.000000898 0.000000056 -0.000000442 47 1 0.000000889 -0.000000361 -0.000000822 48 1 0.000000911 0.000000020 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000037 Search for a local minimum. Step number 145 out of a maximum of 270 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 145 DE= -1.09D-11 DEPred=-1.36D-11 R= 8.00D-01 Trust test= 8.00D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.88425553D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003525 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.492353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975957 6.687831 2 9 0 -2.023073 10.801315 2.789515 3 9 0 2.366674 9.389047 -0.064359 4 8 0 1.086725 8.436989 4.451642 5 7 0 1.114476 11.198072 5.101789 6 7 0 2.091497 10.926227 5.993001 7 7 0 2.730216 12.591031 4.598076 8 7 0 -0.482873 7.381293 6.490173 9 7 0 3.758084 4.204132 11.986496 10 6 0 3.034046 11.786220 5.648969 11 6 0 1.514407 12.187874 4.279504 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347736 8.334940 4.370522 15 6 0 -1.352044 7.106943 3.450612 16 6 0 -1.466694 7.890383 5.802419 17 6 0 -2.180350 7.281624 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978135 4.688873 11.273376 20 6 0 0.127338 6.443668 8.683990 21 6 0 -0.105089 6.381585 10.065752 22 6 0 0.823496 5.805737 10.917167 23 6 0 2.016633 5.283169 10.397748 24 6 0 2.264241 5.348902 9.020070 25 6 0 1.326477 5.924123 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280403 9.737405 0.642398 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973747 11.838075 6.182009 33 1 0 0.894736 12.578357 3.484233 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961762 4.133342 36 1 0 -2.730403 7.073616 8.954851 37 1 0 -1.012243 6.804130 10.485757 38 1 0 0.637293 5.764831 11.985027 39 1 0 3.188328 4.946635 8.618765 40 1 0 1.513945 5.969543 7.109692 41 1 0 1.956502 8.704825 2.401814 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470839 0.359341 44 1 0 -0.937205 11.094422 4.812066 45 1 0 -0.271816 10.114798 6.132280 46 1 0 -0.462542 6.499244 3.630763 47 1 0 -2.238542 6.494190 3.634458 48 1 0 -1.357621 7.412365 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432461 3.917683 5.615128 2.836731 0.000000 6 N 5.892392 5.216092 6.255418 3.095425 1.350085 7 N 7.619863 5.391450 5.667730 4.469739 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364279 9 N 9.351799 12.709408 13.192515 9.045842 10.163811 10 C 7.179460 5.892450 6.231689 4.054997 2.080883 11 C 6.601104 4.081222 5.237264 3.779110 1.347518 12 C 4.085589 3.020716 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718241 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535972 4.994585 5.905711 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590942 12.288603 8.010111 9.161408 20 C 3.984201 7.639253 9.498605 4.775618 6.034150 21 C 4.702319 8.726758 10.852354 6.096175 7.023305 22 C 6.076496 9.955777 11.653987 6.985399 7.936030 23 C 6.767349 10.230072 11.244396 6.794667 7.990441 24 C 6.296806 9.323609 9.942842 5.638561 7.133560 25 C 4.981338 8.001699 9.000063 4.499701 6.108515 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917097 2.344368 3.608288 4.794485 4.743187 31 C 5.596700 1.356071 4.067210 3.683607 3.709830 32 H 7.954264 6.967477 6.899096 4.785023 3.122805 33 H 6.805597 3.486275 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058724 6.829371 37 H 4.426879 8.731060 11.375580 6.594122 7.267515 38 H 6.775036 10.816707 12.700921 8.005892 8.782185 39 H 7.122250 9.768118 9.788094 5.827884 7.466622 40 H 4.922786 7.383796 7.992944 3.651854 5.615048 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354622 2.554323 4.508660 5.764023 5.476172 44 H 4.164293 2.314246 6.132165 3.359784 2.074628 45 H 3.481093 3.835660 6.773971 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170096 47 H 3.470083 4.394506 6.577953 3.936960 5.960058 48 H 4.611224 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406664 0.000000 9 N 9.158932 11.224319 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908407 0.000000 11 C 2.204736 1.319930 5.655033 11.321305 2.084722 12 C 2.427756 3.601762 3.378370 10.062862 3.467303 13 C 3.305711 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363446 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979698 8.013036 2.306442 7.761698 7.296503 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220284 10.347232 6.488971 1.162684 9.055905 20 C 5.585041 7.826861 2.462587 5.394848 6.797292 21 C 6.485835 8.745951 3.731877 4.832666 7.653249 22 C 7.216277 9.466083 4.877219 3.510044 8.270830 23 C 7.159015 9.356829 5.091051 2.592507 8.116385 24 C 6.348192 8.498212 4.251780 3.513082 7.307256 25 C 5.511298 7.695713 2.870738 4.835946 6.608245 26 C 4.061642 4.396077 4.436532 11.371205 4.692275 27 C 4.445007 4.492914 5.196915 11.546145 4.820962 28 C 5.540769 5.088470 6.546516 12.862525 5.686709 29 C 6.233798 5.569523 7.218165 13.948926 6.370599 30 C 5.967480 5.487225 6.696535 13.814740 6.273239 31 C 4.950142 4.922775 5.370145 12.591620 5.485173 32 H 2.100013 2.149920 6.310256 9.592479 1.081600 33 H 3.233526 2.147043 6.159784 12.272525 3.144870 34 H 3.195937 4.960896 1.948205 8.181633 4.320569 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845866 8.901782 3.349730 7.715262 8.146555 37 H 6.841764 9.064161 4.071615 5.636331 8.036678 38 H 8.041088 10.273480 5.836193 3.489287 9.063508 39 H 6.622174 8.649428 4.892462 3.495360 7.458111 40 H 5.113636 7.185516 2.522722 5.651199 6.186934 41 H 4.224864 4.530430 4.941352 10.740952 4.604359 42 H 7.184551 6.300255 8.291609 14.951846 7.201573 43 H 6.762874 6.169274 7.455340 14.724572 7.046106 44 H 3.255140 3.966814 4.099973 10.999740 4.117017 45 H 2.502611 4.183026 2.764902 9.243804 3.735768 46 H 5.630405 6.945449 2.992432 9.638438 6.652173 47 H 6.629850 7.923925 3.467626 10.533775 7.737184 48 H 6.094500 6.953718 4.181370 11.328567 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206086 4.787700 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276859 3.672043 4.348348 19 C 10.358174 8.983867 8.944990 8.925042 9.262459 20 C 7.370167 5.371395 5.292236 4.935459 5.478754 21 C 8.355623 6.411069 6.535333 6.147798 6.770607 22 C 9.234046 7.494128 7.604141 7.346406 7.885148 23 C 9.239053 7.691970 7.643399 7.547168 7.933274 24 C 8.355044 6.849502 6.613083 6.601598 6.869285 25 C 7.379517 5.649076 5.356432 5.239246 5.559542 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720396 5.084928 4.352898 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424036 4.641586 31 C 3.710746 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332834 2.645472 1.924004 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126063 5.746094 5.880045 4.951643 5.674295 37 H 8.595710 6.557790 6.822908 6.312847 7.049853 38 H 10.069752 8.353927 8.565225 8.278072 8.865379 39 H 8.606204 7.310128 6.956995 7.078422 7.210528 40 H 6.832101 5.163031 4.640587 4.613824 4.785022 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553792 6.132875 5.436723 6.177139 6.065356 43 H 5.064018 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314054 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766154 29 C 6.579041 8.991059 8.560671 12.937358 9.560424 30 C 5.872799 8.217203 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732515 7.881489 6.995810 8.833140 7.081978 33 H 5.738243 7.638315 7.222411 11.280747 8.078414 34 H 2.456342 4.208236 3.193652 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878810 44 H 3.395146 5.153367 5.022545 9.905023 6.144474 45 H 2.546481 3.916783 3.536381 8.150688 4.488624 46 H 2.767613 4.804080 4.193190 8.574686 5.087844 47 H 2.691683 4.484083 4.393339 9.424752 5.576532 48 H 3.436137 5.708149 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944761 6.731764 27 C 8.715143 9.626733 9.389009 8.169852 7.082017 28 C 10.098550 11.010797 10.749377 9.508537 8.444375 29 C 10.856271 11.868251 11.733482 10.547276 9.401762 30 C 10.335028 11.446582 11.474312 10.382460 9.148601 31 C 8.979828 10.114780 10.203106 9.163142 7.898181 32 H 7.841788 8.290652 8.035517 7.286039 6.779474 33 H 9.094835 10.055942 10.113115 9.207934 8.153744 34 H 5.126630 6.019100 5.867295 4.751564 3.563628 35 H 6.803735 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697489 7.426859 6.440296 42 H 11.933866 12.934984 12.771597 11.564897 10.440974 43 H 11.062547 12.226341 12.337341 11.291446 10.024920 44 H 7.106649 8.266953 8.584618 7.808172 6.570871 45 H 5.425576 6.531682 6.839288 6.122473 4.929051 46 H 6.445984 7.431456 7.308710 6.148436 4.918943 47 H 6.776861 7.930189 8.081781 7.112774 5.802189 48 H 7.834091 8.936223 8.936440 7.821892 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665722 6.508011 7.280134 7.282972 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342891 9.153840 10.523880 11.167568 10.521971 38 H 10.066869 10.649193 12.035371 12.863338 12.395634 39 H 8.171902 8.212945 9.498109 10.629510 10.606108 40 H 5.914410 6.148785 7.488472 8.494816 8.333457 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951177 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851832 8.679536 8.565713 5.249572 5.203898 37 H 9.143912 8.289930 9.273597 5.652637 6.815314 38 H 11.048052 9.038321 10.897426 7.041300 8.943659 39 H 9.463319 7.351640 9.479829 5.038516 8.087409 40 H 7.142082 6.430465 7.563318 2.781873 5.629950 41 H 3.369128 5.308145 4.159715 3.167093 4.521332 42 H 3.390762 8.069722 4.830284 6.932729 6.061383 43 H 2.135737 8.075737 4.155200 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249163 7.395446 6.230512 2.672559 3.062344 47 H 4.431903 8.581355 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819083 10.110482 7.368302 5.462759 42 H 11.093418 12.250866 13.935311 11.606001 9.513807 43 H 9.719746 11.166015 13.144041 11.567546 9.251544 44 H 6.045254 7.113579 9.073861 8.325038 6.127936 45 H 4.822898 5.519195 7.348696 6.698142 4.618161 46 H 5.815411 6.883755 8.458293 6.373352 4.036091 47 H 5.374406 6.967078 8.861962 7.529221 5.141368 48 H 6.704210 8.114516 9.926688 8.087062 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061008 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822988621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000011 -0.000013 0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2457 1410. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000000951 -0.000000835 2 9 -0.000000001 -0.000000197 -0.000000190 3 9 0.000000935 0.000001281 0.000000546 4 8 0.000000195 0.000000345 0.000000112 5 7 -0.000000481 0.000000340 0.000000371 6 7 -0.000000613 0.000000322 0.000000875 7 7 -0.000001011 0.000000706 0.000000941 8 7 0.000000061 -0.000000372 -0.000000177 9 7 -0.000000278 -0.000000121 0.000000145 10 6 -0.000000872 0.000000501 0.000001095 11 6 -0.000000601 0.000000591 0.000000734 12 6 -0.000000499 -0.000000157 0.000000196 13 6 0.000000218 0.000000178 0.000000008 14 6 0.000000256 -0.000000342 -0.000000311 15 6 0.000000806 -0.000000142 -0.000000552 16 6 -0.000000061 -0.000000435 -0.000000542 17 6 -0.000000119 -0.000000970 -0.000000715 18 6 -0.000000116 -0.000000672 -0.000000433 19 6 -0.000000293 -0.000000160 0.000000012 20 6 -0.000000131 -0.000000498 -0.000000405 21 6 -0.000000439 -0.000000728 -0.000000460 22 6 -0.000000439 -0.000000645 -0.000000261 23 6 -0.000000294 -0.000000252 -0.000000176 24 6 -0.000000052 -0.000000005 -0.000000126 25 6 0.000000070 -0.000000184 -0.000000063 26 6 0.000000324 0.000000309 0.000000111 27 6 0.000000546 0.000000707 0.000000269 28 6 0.000000707 0.000000889 0.000000408 29 6 0.000000648 0.000000768 0.000000270 30 6 0.000000430 0.000000377 0.000000057 31 6 0.000000246 0.000000154 0.000000042 32 1 -0.000000931 0.000000794 0.000001240 33 1 -0.000000535 0.000000369 0.000000741 34 1 0.000000135 0.000000176 0.000000055 35 1 0.000000162 -0.000000439 -0.000000473 36 1 -0.000000372 -0.000001249 -0.000000831 37 1 -0.000000653 -0.000001000 -0.000000508 38 1 -0.000000693 -0.000000832 -0.000000309 39 1 0.000000187 0.000000237 0.000000111 40 1 0.000000261 0.000000039 -0.000000090 41 1 0.000000588 0.000000833 0.000000362 42 1 0.000000786 0.000000925 0.000000351 43 1 0.000000345 0.000000244 0.000000001 44 1 -0.000000461 -0.000000223 0.000000099 45 1 -0.000000510 -0.000000219 0.000000102 46 1 0.000000851 0.000000071 -0.000000461 47 1 0.000000863 -0.000000378 -0.000000826 48 1 0.000000911 0.000000016 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000040 Search for a local minimum. Step number 146 out of a maximum of 270 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 146 DE= 3.18D-11 DEPred=-1.49D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.23606412D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003715 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 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0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.658068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975980 6.687838 2 9 0 -2.023078 10.801300 2.789507 3 9 0 2.366691 9.389064 -0.064349 4 8 0 1.086732 8.437001 4.451647 5 7 0 1.114458 11.198087 5.101789 6 7 0 2.091480 10.926254 5.993004 7 7 0 2.730184 12.591063 4.598076 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758068 4.204087 11.986488 10 6 0 3.034020 11.786257 5.648972 11 6 0 1.514380 12.187892 4.279503 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334932 4.370520 15 6 0 -1.352021 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180338 7.281647 8.048485 18 6 0 -0.859624 7.036331 7.770414 19 6 0 2.978123 4.688837 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105059 6.381636 10.065758 22 6 0 0.823522 5.805777 10.917172 23 6 0 2.016626 5.283145 10.397744 24 6 0 2.264208 5.348825 9.020058 25 6 0 1.326449 5.924057 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956448 28 6 0 1.280414 9.737414 0.642403 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973720 11.838123 6.182013 33 1 0 0.894706 12.578366 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730387 7.073649 8.954862 37 1 0 -1.012187 6.804233 10.485768 38 1 0 0.637340 5.764913 11.985037 39 1 0 3.188271 4.946508 8.618747 40 1 0 1.513896 5.969436 7.109676 41 1 0 1.956515 8.704841 2.401823 42 1 0 0.423449 10.832039 -0.994593 43 1 0 -1.610090 11.470824 0.359334 44 1 0 -0.937222 11.094416 4.812065 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462516 6.499239 3.630772 47 1 0 -2.238516 6.494174 3.634457 48 1 0 -1.357594 7.412350 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432436 3.917681 5.615125 2.836732 0.000000 6 N 5.892369 5.216090 6.255415 3.095429 1.350085 7 N 7.619837 5.391445 5.667728 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364292 9 N 9.351797 12.709419 13.192520 9.045850 10.163847 10 C 7.179436 5.892447 6.231686 4.055001 2.080882 11 C 6.601077 4.081217 5.237263 3.779114 1.347518 12 C 4.085563 3.020717 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905692 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590951 12.288607 8.010118 9.161441 20 C 3.984200 7.639255 9.498605 4.775619 6.034161 21 C 4.702320 8.726744 10.852338 6.096157 7.023277 22 C 6.076496 9.955768 11.653975 6.985387 7.936015 23 C 6.767347 10.230079 11.244399 6.794672 7.990468 24 C 6.296803 9.323630 9.942861 5.638586 7.133627 25 C 4.981335 8.001719 9.000082 4.499729 6.108580 26 C 5.261456 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643858 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596691 1.356071 4.067210 3.683607 3.709827 32 H 7.954241 6.967474 6.899092 4.785028 3.122804 33 H 6.805568 3.486269 4.993076 4.257191 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188615 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829349 37 H 4.426881 8.731030 11.375550 6.594089 7.267448 38 H 6.775037 10.816690 12.700899 8.005870 8.782148 39 H 7.122246 9.768152 9.788129 5.827926 7.466722 40 H 4.922781 7.383831 7.992981 3.651912 5.615154 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354614 2.554323 4.508660 5.764023 5.476169 44 H 4.164260 2.314248 6.132167 3.359784 2.074628 45 H 3.481066 3.835663 6.773969 2.735911 2.038921 46 H 4.215635 4.653043 5.478086 2.613222 5.170098 47 H 3.470110 4.394506 6.577954 3.936960 5.960059 48 H 4.611239 3.475405 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409224 6.406678 0.000000 9 N 9.158979 11.224372 7.634765 0.000000 10 C 1.321493 1.358091 5.699115 9.908464 0.000000 11 C 2.204736 1.319930 5.655045 11.321347 2.084722 12 C 2.427756 3.601762 3.378378 10.062884 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173262 10.363428 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979682 8.013017 2.306442 7.761695 7.296486 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220326 10.347279 6.488971 1.162684 9.055956 20 C 5.585057 7.826876 2.462587 5.394847 6.797309 21 C 6.485805 8.745921 3.731873 4.832666 7.653218 22 C 7.216262 9.466067 4.877215 3.510044 8.270814 23 C 7.159051 9.356867 5.091051 2.592507 8.116427 24 C 6.348276 8.498298 4.251783 3.513082 7.307350 25 C 5.511379 7.695792 2.870742 4.835946 6.608332 26 C 4.061641 4.396075 4.436535 11.371213 4.692274 27 C 4.445006 4.492913 5.196917 11.546152 4.820961 28 C 5.540766 5.088467 6.546517 12.862532 5.686706 29 C 6.233795 5.569517 7.218166 13.948933 6.370594 30 C 5.967477 5.487219 6.696536 13.814749 6.273234 31 C 4.950140 4.922770 5.370147 12.591629 5.485170 32 H 2.100013 2.149920 6.310274 9.592546 1.081600 33 H 3.233526 2.147043 6.159793 12.272562 3.144870 34 H 3.195949 4.960907 1.948208 8.181640 4.320582 35 H 5.083253 6.149409 3.323127 10.952243 6.148008 36 H 6.845844 8.901757 3.349730 7.715257 8.146532 37 H 6.841691 9.064086 4.071606 5.636332 8.036601 38 H 8.041046 10.273437 5.836188 3.489287 9.063464 39 H 6.622299 8.649558 4.892468 3.495359 7.458252 40 H 5.113766 7.185640 2.522731 5.651199 6.187070 41 H 4.224863 4.530432 4.941353 10.740958 4.604359 42 H 7.184547 6.300250 8.291610 14.951853 7.201568 43 H 6.762871 6.169267 7.455341 14.724581 7.046101 44 H 3.255139 3.966814 4.099978 10.999760 4.117016 45 H 2.502610 4.183025 2.764912 9.243825 3.735766 46 H 5.630408 6.945454 2.992418 9.638414 6.652177 47 H 6.629853 7.923926 3.467616 10.533752 7.737187 48 H 6.094500 6.953718 4.181362 11.328548 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787682 4.820748 3.915364 4.675152 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358211 8.983887 8.944998 8.925040 9.262442 20 C 7.370179 5.371399 5.292237 4.935458 5.478745 21 C 8.355594 6.411043 6.535317 6.147791 6.770605 22 C 9.234031 7.494113 7.604130 7.346401 7.885142 23 C 9.239083 7.691985 7.643405 7.547166 7.933258 24 C 8.355115 6.849547 6.613107 6.601600 6.869262 25 C 7.379583 5.649121 5.356458 5.239249 5.559519 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405550 4.397897 3.851229 4.424036 4.641589 31 C 3.710741 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332843 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126039 5.746073 5.880037 4.951644 5.674306 37 H 8.595641 6.557734 6.822874 6.312835 7.049858 38 H 10.069713 8.353896 8.565205 8.278065 8.865378 39 H 8.606311 7.310195 6.957033 7.078428 7.210498 40 H 6.832208 5.163107 4.640635 4.613832 4.784988 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177140 6.065360 43 H 5.064013 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763373 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616139 11.508988 7.774888 32 H 6.732518 7.881473 6.995815 8.833199 7.081998 33 H 5.738238 7.638295 7.222409 11.280780 8.078423 34 H 2.456341 4.208231 3.193651 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644165 9.878810 44 H 3.395139 5.153344 5.022539 9.905040 6.144476 45 H 2.546478 3.916763 3.536377 8.150707 4.488629 46 H 2.767613 4.804087 4.193184 8.574663 5.087831 47 H 2.691685 4.484099 4.393338 9.424732 5.576523 48 H 3.436137 5.708157 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051081 7.944783 6.731787 27 C 8.715127 9.626721 9.389013 8.169874 7.082039 28 C 10.098534 11.010785 10.749381 9.508557 8.444395 29 C 10.856256 11.868239 11.733486 10.547296 9.401781 30 C 10.335013 11.446571 11.474317 10.382480 9.148621 31 C 8.979813 10.114770 10.203112 9.163163 7.898202 32 H 7.841758 8.290638 8.035567 7.286146 6.779570 33 H 9.094807 10.055926 10.113141 9.207996 8.153802 34 H 5.126614 6.019089 5.867300 4.751588 3.563656 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269418 9.066389 8.697492 7.426881 6.440318 42 H 11.933851 12.934973 12.771601 11.564916 10.440993 43 H 11.062533 12.226331 12.337346 11.291466 10.024939 44 H 7.106623 8.266937 8.584631 7.808212 6.570910 45 H 5.425549 6.531665 6.839303 6.122519 4.929099 46 H 6.445979 7.431447 7.308689 6.148405 4.918913 47 H 6.776869 7.930190 8.081762 7.112739 5.802155 48 H 7.834088 8.936216 8.936425 7.821869 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508007 7.280128 7.282967 33 H 3.139216 3.621659 4.036801 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342859 9.153808 10.523849 11.167537 10.521940 38 H 10.066849 10.649171 12.035349 12.863317 12.395614 39 H 8.171939 8.212983 9.498145 10.629544 10.606141 40 H 5.914452 6.148827 7.488510 8.494851 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655702 4.738558 5.443714 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133148 4.160087 0.000000 34 H 4.437306 4.951190 4.913309 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851825 8.679514 8.565689 5.249566 5.203898 37 H 9.143880 8.289850 9.273531 5.652606 6.815303 38 H 11.048033 9.038274 10.897389 7.041281 8.943654 39 H 9.463353 7.351800 9.479924 5.038556 8.087417 40 H 7.142119 6.430612 7.563412 2.781933 5.629959 41 H 3.369128 5.308146 4.159716 3.167092 4.521331 42 H 3.390762 8.069716 4.830280 6.932728 6.061382 43 H 2.135737 8.075732 4.155193 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015037 46 H 4.249168 7.395452 6.230515 2.672550 3.062344 47 H 4.431904 8.581359 6.845221 3.908530 2.517634 48 H 3.069278 7.893230 5.738728 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819052 10.110459 7.368340 5.462805 42 H 11.093415 12.250836 13.935290 11.606034 9.513841 43 H 9.719739 11.165986 13.144023 11.567579 9.251577 44 H 6.045228 7.113522 9.073829 8.325100 6.128002 45 H 4.822874 5.519135 7.348663 6.698210 4.618240 46 H 5.815421 6.883758 8.458289 6.373312 4.036046 47 H 5.374425 6.967100 8.861972 7.529173 5.141313 48 H 6.704221 8.114518 9.926684 8.087034 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819932192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000011 0.000014 -0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 -0.000000998 -0.000000698 2 9 0.000000014 -0.000000200 -0.000000154 3 9 0.000000958 0.000001259 0.000000548 4 8 0.000000275 0.000000300 0.000000184 5 7 -0.000000690 0.000000128 0.000000717 6 7 -0.000000780 0.000000393 0.000000519 7 7 -0.000000590 0.000000701 0.000001221 8 7 0.000000064 -0.000000316 -0.000000491 9 7 -0.000000355 -0.000000046 0.000000074 10 6 -0.000000780 0.000000771 0.000000950 11 6 -0.000000689 0.000000304 0.000000792 12 6 -0.000000280 0.000000044 0.000000150 13 6 -0.000000011 -0.000000008 0.000000018 14 6 0.000000293 -0.000000165 -0.000000450 15 6 0.000000722 -0.000000114 -0.000000554 16 6 0.000000228 -0.000000538 -0.000000386 17 6 -0.000000362 -0.000000983 -0.000000689 18 6 -0.000000129 -0.000000555 -0.000000482 19 6 -0.000000263 -0.000000196 0.000000030 20 6 -0.000000209 -0.000000508 -0.000000266 21 6 -0.000000449 -0.000000780 -0.000000327 22 6 -0.000000538 -0.000000646 -0.000000294 23 6 -0.000000200 -0.000000316 -0.000000032 24 6 0.000000110 -0.000000056 0.000000031 25 6 0.000000053 -0.000000093 -0.000000255 26 6 0.000000270 0.000000327 0.000000088 27 6 0.000000541 0.000000685 0.000000303 28 6 0.000000720 0.000000927 0.000000327 29 6 0.000000657 0.000000741 0.000000276 30 6 0.000000390 0.000000379 0.000000119 31 6 0.000000232 0.000000182 -0.000000030 32 1 -0.000000986 0.000000774 0.000001215 33 1 -0.000000614 0.000000461 0.000000629 34 1 0.000000171 0.000000156 0.000000060 35 1 0.000000181 -0.000000426 -0.000000471 36 1 -0.000000387 -0.000001224 -0.000000861 37 1 -0.000000614 -0.000001070 -0.000000539 38 1 -0.000000696 -0.000000855 -0.000000338 39 1 0.000000234 0.000000263 0.000000080 40 1 0.000000292 0.000000072 -0.000000134 41 1 0.000000605 0.000000815 0.000000367 42 1 0.000000794 0.000000932 0.000000335 43 1 0.000000357 0.000000244 0.000000013 44 1 -0.000000522 -0.000000213 0.000000089 45 1 -0.000000547 -0.000000267 0.000000089 46 1 0.000000901 0.000000055 -0.000000441 47 1 0.000000890 -0.000000360 -0.000000821 48 1 0.000000911 0.000000021 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000043 Search for a local minimum. Step number 147 out of a maximum of 270 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 147 DE= 5.91D-12 DEPred=-1.66D-11 R=-3.57D-01 Trust test=-3.57D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.59930877D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003903 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.832499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975956 6.687831 2 9 0 -2.023073 10.801316 2.789516 3 9 0 2.366673 9.389046 -0.064359 4 8 0 1.086725 8.436989 4.451641 5 7 0 1.114477 11.198072 5.101789 6 7 0 2.091498 10.926225 5.993001 7 7 0 2.730218 12.591029 4.598076 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758085 4.204135 11.986496 10 6 0 3.034047 11.786218 5.648970 11 6 0 1.514409 12.187873 4.279504 12 6 0 -0.113712 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347737 8.334940 4.370522 15 6 0 -1.352045 7.106944 3.450612 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180351 7.281623 8.048476 18 6 0 -0.859631 7.036327 7.770412 19 6 0 2.978136 4.688875 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105090 6.381583 10.065752 22 6 0 0.823495 5.805735 10.917167 23 6 0 2.016634 5.283171 10.397749 24 6 0 2.264243 5.348906 9.020070 25 6 0 1.326478 5.924126 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280402 9.737404 0.642398 29 6 0 0.304992 10.513590 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973748 11.838072 6.182010 33 1 0 0.894738 12.578356 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961763 4.133342 36 1 0 -2.730404 7.073615 8.954850 37 1 0 -1.012246 6.804125 10.485757 38 1 0 0.637290 5.764827 11.985026 39 1 0 3.188331 4.946642 8.618766 40 1 0 1.513948 5.969548 7.109693 41 1 0 1.956501 8.704824 2.401813 42 1 0 0.423440 10.832039 -0.994594 43 1 0 -1.610088 11.470840 0.359341 44 1 0 -0.937205 11.094422 4.812066 45 1 0 -0.271816 10.114798 6.132280 46 1 0 -0.462543 6.499244 3.630762 47 1 0 -2.238543 6.494191 3.634459 48 1 0 -1.357623 7.412365 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432462 3.917683 5.615128 2.836730 0.000000 6 N 5.892392 5.216092 6.255419 3.095425 1.350085 7 N 7.619865 5.391451 5.667730 4.469739 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364279 9 N 9.351799 12.709407 13.192515 9.045842 10.163809 10 C 7.179461 5.892450 6.231690 4.054996 2.080883 11 C 6.601106 4.081223 5.237264 3.779110 1.347518 12 C 4.085590 3.020716 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718240 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535972 4.994585 5.905711 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590941 12.288603 8.010110 9.161406 20 C 3.984201 7.639253 9.498605 4.775618 6.034149 21 C 4.702319 8.726758 10.852355 6.096176 7.023306 22 C 6.076496 9.955777 11.653988 6.985400 7.936031 23 C 6.767349 10.230071 11.244396 6.794666 7.990439 24 C 6.296806 9.323608 9.942841 5.638559 7.133556 25 C 4.981338 8.001698 9.000062 4.499699 6.108512 26 C 5.261464 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592379 4.081050 1.341955 4.029755 4.695451 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917098 2.344368 3.608288 4.794485 4.743187 31 C 5.596700 1.356071 4.067210 3.683607 3.709830 32 H 7.954264 6.967477 6.899097 4.785023 3.122805 33 H 6.805598 3.486276 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829372 37 H 4.426879 8.731061 11.375582 6.594124 7.267518 38 H 6.775036 10.816708 12.700922 8.005893 8.782187 39 H 7.122250 9.768117 9.788092 5.827882 7.466617 40 H 4.922786 7.383794 7.992942 3.651851 5.615043 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146333 43 H 7.354623 2.554323 4.508660 5.764023 5.476173 44 H 4.164295 2.314245 6.132165 3.359784 2.074628 45 H 3.481094 3.835659 6.773971 2.735913 2.038921 46 H 4.215619 4.653039 5.478078 2.613222 5.170096 47 H 3.470082 4.394505 6.577952 3.936960 5.960058 48 H 4.611223 3.475400 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409207 6.406663 0.000000 9 N 9.158930 11.224316 7.634765 0.000000 10 C 1.321493 1.358091 5.699097 9.908404 0.000000 11 C 2.204736 1.319930 5.655033 11.321302 2.084722 12 C 2.427756 3.601762 3.378369 10.062861 3.467303 13 C 3.305711 4.411514 2.978561 10.030035 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363447 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979699 8.013036 2.306442 7.761698 7.296503 18 C 5.196120 7.335220 1.378391 6.864399 6.497901 19 C 8.220282 10.347229 6.488971 1.162684 9.055902 20 C 5.585039 7.826860 2.462587 5.394848 6.797290 21 C 6.485836 8.745952 3.731878 4.832666 7.653250 22 C 7.216277 9.466083 4.877219 3.510044 8.270830 23 C 7.159013 9.356826 5.091051 2.592507 8.116382 24 C 6.348187 8.498207 4.251780 3.513082 7.307250 25 C 5.511294 7.695708 2.870737 4.835946 6.608240 26 C 4.061643 4.396077 4.436532 11.371205 4.692276 27 C 4.445008 4.492915 5.196915 11.546145 4.820963 28 C 5.540770 5.088471 6.546516 12.862525 5.686711 29 C 6.233799 5.569524 7.218165 13.948926 6.370600 30 C 5.967481 5.487226 6.696535 13.814740 6.273240 31 C 4.950142 4.922776 5.370145 12.591619 5.485174 32 H 2.100013 2.149920 6.310254 9.592475 1.081600 33 H 3.233525 2.147043 6.159784 12.272523 3.144870 34 H 3.195936 4.960895 1.948205 8.181633 4.320568 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845866 8.901782 3.349730 7.715263 8.146555 37 H 6.841767 9.064164 4.071615 5.636331 8.036681 38 H 8.041089 10.273481 5.836193 3.489287 9.063510 39 H 6.622167 8.649421 4.892462 3.495360 7.458103 40 H 5.113629 7.185509 2.522721 5.651199 6.186926 41 H 4.224864 4.530431 4.941352 10.740952 4.604359 42 H 7.184552 6.300257 8.291609 14.951846 7.201574 43 H 6.762874 6.169275 7.455340 14.724572 7.046107 44 H 3.255140 3.966814 4.099973 10.999739 4.117017 45 H 2.502611 4.183026 2.764901 9.243803 3.735768 46 H 5.630405 6.945449 2.992433 9.638440 6.652173 47 H 6.629849 7.923925 3.467626 10.533776 7.737184 48 H 6.094500 6.953718 4.181371 11.328568 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206087 4.787702 4.820755 3.915364 4.675143 18 C 6.660400 4.388101 4.276860 3.672043 4.348348 19 C 10.358172 8.983867 8.944989 8.925042 9.262460 20 C 7.370167 5.371394 5.292236 4.935460 5.478754 21 C 8.355624 6.411070 6.535334 6.147798 6.770607 22 C 9.234047 7.494129 7.604142 7.346407 7.885148 23 C 9.239051 7.691969 7.643399 7.547168 7.933275 24 C 8.355040 6.849500 6.613081 6.601598 6.869287 25 C 7.379513 5.649073 5.356431 5.239245 5.559543 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720397 5.084928 4.352898 5.125935 5.100760 30 C 4.405556 4.397897 3.851229 4.424036 4.641585 31 C 3.710746 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332834 2.645472 1.924004 2.496190 3.096278 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126065 5.746095 5.880046 4.951643 5.674294 37 H 8.595714 6.557793 6.822909 6.312848 7.049853 38 H 10.069753 8.353929 8.565226 8.278073 8.865379 39 H 8.606198 7.310124 6.956993 7.078422 7.210529 40 H 6.832095 5.163027 4.640584 4.613824 4.785023 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553792 6.132875 5.436723 6.177139 6.065356 43 H 5.064019 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560424 30 C 5.872799 8.217203 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732514 7.881489 6.995809 8.833136 7.081976 33 H 5.738243 7.638316 7.222412 11.280745 8.078414 34 H 2.456342 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878809 44 H 3.395147 5.153368 5.022546 9.905022 6.144474 45 H 2.546481 3.916785 3.536381 8.150687 4.488624 46 H 2.767613 4.804080 4.193190 8.574687 5.087844 47 H 2.691683 4.484082 4.393339 9.424754 5.576532 48 H 3.436137 5.708149 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051075 7.944760 6.731763 27 C 8.715144 9.626734 9.389008 8.169851 7.082016 28 C 10.098551 11.010798 10.749377 9.508536 8.444374 29 C 10.856272 11.868251 11.733482 10.547275 9.401761 30 C 10.335029 11.446582 11.474312 10.382459 9.148600 31 C 8.979828 10.114780 10.203106 9.163141 7.898180 32 H 7.841789 8.290652 8.035514 7.286033 6.779468 33 H 9.094836 10.055942 10.113114 9.207930 8.153741 34 H 5.126631 6.019101 5.867294 4.751562 3.563627 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269436 9.066403 8.697489 7.426858 6.440295 42 H 11.933866 12.934985 12.771597 11.564896 10.440974 43 H 11.062548 12.226341 12.337341 11.291445 10.024919 44 H 7.106651 8.266955 8.584617 7.808170 6.570869 45 H 5.425578 6.531683 6.839287 6.122471 4.929049 46 H 6.445984 7.431456 7.308711 6.148437 4.918945 47 H 6.776861 7.930189 8.081781 7.112776 5.802191 48 H 7.834091 8.936224 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508012 7.280135 7.282973 33 H 3.139219 3.621660 4.036803 4.063080 3.627602 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319309 9.606206 10.030537 9.211749 37 H 8.342892 9.153841 10.523881 11.167569 10.521972 38 H 10.066870 10.649194 12.035372 12.863339 12.395634 39 H 8.171901 8.212944 9.498108 10.629509 10.606106 40 H 5.914408 6.148783 7.488470 8.494814 8.333455 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323266 3.655696 4.738551 5.443707 5.226120 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951175 4.913302 0.000000 35 H 2.828817 7.122948 4.811889 3.496324 0.000000 36 H 7.851833 8.679536 8.565715 5.249572 5.203898 37 H 9.143913 8.289933 9.273600 5.652638 6.815314 38 H 11.048053 9.038322 10.897428 7.041301 8.943660 39 H 9.463317 7.351631 9.479824 5.038514 8.087408 40 H 7.142080 6.430457 7.563313 2.781871 5.629949 41 H 3.369128 5.308146 4.159715 3.167093 4.521332 42 H 3.390762 8.069723 4.830284 6.932729 6.061383 43 H 2.135737 8.075738 4.155201 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249162 7.395446 6.230512 2.672559 3.062344 47 H 4.431902 8.581354 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819085 10.110483 7.368300 5.462757 42 H 11.093418 12.250867 13.935312 11.606000 9.513805 43 H 9.719746 11.166016 13.144042 11.567544 9.251543 44 H 6.045256 7.113582 9.073863 8.325036 6.127933 45 H 4.822899 5.519198 7.348698 6.698139 4.618158 46 H 5.815411 6.883755 8.458293 6.373354 4.036093 47 H 5.374404 6.967076 8.861962 7.529223 5.141370 48 H 6.704209 8.114516 9.926688 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518984 0.000000 45 H 4.568348 7.196538 6.079197 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823070551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000012 -0.000015 0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2954 2778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2826 406. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 -0.000000951 -0.000000839 2 9 -0.000000007 -0.000000195 -0.000000197 3 9 0.000000934 0.000001283 0.000000547 4 8 0.000000184 0.000000353 0.000000099 5 7 -0.000000444 0.000000367 0.000000345 6 7 -0.000000605 0.000000299 0.000000916 7 7 -0.000001052 0.000000706 0.000000908 8 7 0.000000061 -0.000000371 -0.000000167 9 7 -0.000000276 -0.000000124 0.000000147 10 6 -0.000000901 0.000000479 0.000001098 11 6 -0.000000591 0.000000619 0.000000730 12 6 -0.000000509 -0.000000169 0.000000205 13 6 0.000000230 0.000000185 0.000000008 14 6 0.000000255 -0.000000354 -0.000000303 15 6 0.000000812 -0.000000142 -0.000000550 16 6 -0.000000070 -0.000000432 -0.000000553 17 6 -0.000000112 -0.000000967 -0.000000712 18 6 -0.000000116 -0.000000679 -0.000000433 19 6 -0.000000300 -0.000000154 0.000000005 20 6 -0.000000126 -0.000000499 -0.000000408 21 6 -0.000000438 -0.000000726 -0.000000468 22 6 -0.000000426 -0.000000648 -0.000000263 23 6 -0.000000296 -0.000000250 -0.000000182 24 6 -0.000000060 -0.000000004 -0.000000123 25 6 0.000000071 -0.000000188 -0.000000053 26 6 0.000000336 0.000000307 0.000000115 27 6 0.000000544 0.000000709 0.000000269 28 6 0.000000707 0.000000885 0.000000412 29 6 0.000000646 0.000000770 0.000000271 30 6 0.000000431 0.000000376 0.000000057 31 6 0.000000252 0.000000154 0.000000042 32 1 -0.000000927 0.000000794 0.000001242 33 1 -0.000000527 0.000000362 0.000000751 34 1 0.000000128 0.000000178 0.000000050 35 1 0.000000162 -0.000000441 -0.000000473 36 1 -0.000000371 -0.000001250 -0.000000829 37 1 -0.000000656 -0.000000996 -0.000000507 38 1 -0.000000693 -0.000000831 -0.000000308 39 1 0.000000183 0.000000236 0.000000112 40 1 0.000000259 0.000000037 -0.000000089 41 1 0.000000588 0.000000834 0.000000363 42 1 0.000000786 0.000000925 0.000000352 43 1 0.000000345 0.000000243 0.000000001 44 1 -0.000000453 -0.000000223 0.000000103 45 1 -0.000000507 -0.000000214 0.000000108 46 1 0.000000848 0.000000072 -0.000000462 47 1 0.000000862 -0.000000379 -0.000000827 48 1 0.000000911 0.000000015 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000046 Search for a local minimum. Step number 148 out of a maximum of 270 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 148 DE= -1.77D-11 DEPred=-1.83D-11 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.08840456D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004136 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.060242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975981 6.687839 2 9 0 -2.023079 10.801299 2.789506 3 9 0 2.366692 9.389065 -0.064348 4 8 0 1.086733 8.437001 4.451648 5 7 0 1.114457 11.198088 5.101789 6 7 0 2.091480 10.926256 5.993003 7 7 0 2.730181 12.591065 4.598076 8 7 0 -0.482868 7.381283 6.490169 9 7 0 3.758066 4.204084 11.986487 10 6 0 3.034019 11.786260 5.648972 11 6 0 1.514378 12.187893 4.279502 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334931 4.370520 15 6 0 -1.352020 7.106931 3.450615 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180338 7.281648 8.048485 18 6 0 -0.859623 7.036332 7.770414 19 6 0 2.978122 4.688835 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105057 6.381639 10.065759 22 6 0 0.823523 5.805779 10.917172 23 6 0 2.016626 5.283144 10.397744 24 6 0 2.264206 5.348820 9.020057 25 6 0 1.326447 5.924053 8.176591 26 6 0 0.056272 9.652059 2.717140 27 6 0 1.174320 9.306653 1.956449 28 6 0 1.280415 9.737414 0.642404 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814913 10.866127 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973718 11.838126 6.182012 33 1 0 0.894703 12.578367 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961745 4.133333 36 1 0 -2.730386 7.073651 8.954863 37 1 0 -1.012183 6.804239 10.485769 38 1 0 0.637342 5.764918 11.985037 39 1 0 3.188267 4.946500 8.618746 40 1 0 1.513893 5.969430 7.109675 41 1 0 1.956516 8.704842 2.401824 42 1 0 0.423450 10.832039 -0.994593 43 1 0 -1.610090 11.470823 0.359333 44 1 0 -0.937223 11.094415 4.812065 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462515 6.499239 3.630773 47 1 0 -2.238515 6.494173 3.634457 48 1 0 -1.357592 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432434 3.917681 5.615125 2.836733 0.000000 6 N 5.892368 5.216090 6.255414 3.095429 1.350085 7 N 7.619835 5.391444 5.667727 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780964 4.364293 9 N 9.351797 12.709419 13.192520 9.045851 10.163850 10 C 7.179435 5.892446 6.231684 4.055002 2.080882 11 C 6.601075 4.081217 5.237262 3.779114 1.347518 12 C 4.085561 3.020718 5.826394 2.423343 1.443769 13 C 4.035291 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718258 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330049 9.535971 4.994580 5.905692 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590952 12.288607 8.010118 9.161443 20 C 3.984200 7.639255 9.498605 4.775619 6.034162 21 C 4.702320 8.726743 10.852337 6.096156 7.023276 22 C 6.076496 9.955768 11.653974 6.985386 7.936014 23 C 6.767347 10.230079 11.244399 6.794673 7.990470 24 C 6.296803 9.323632 9.942862 5.638588 7.133631 25 C 4.981335 8.001721 9.000083 4.499731 6.108584 26 C 5.261455 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643858 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833946 3.618052 2.350530 4.942725 5.176543 30 C 6.917090 2.344368 3.608288 4.794485 4.743183 31 C 5.596690 1.356071 4.067210 3.683607 3.709827 32 H 7.954240 6.967473 6.899091 4.785029 3.122804 33 H 6.805566 3.486268 4.993076 4.257192 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188616 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058719 6.829347 37 H 4.426881 8.731028 11.375548 6.594087 7.267445 38 H 6.775037 10.816689 12.700897 8.005869 8.782146 39 H 7.122246 9.768154 9.788130 5.827929 7.466728 40 H 4.922780 7.383833 7.992984 3.651915 5.615160 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146328 43 H 7.354613 2.554323 4.508660 5.764023 5.476169 44 H 4.164258 2.314248 6.132168 3.359784 2.074628 45 H 3.481065 3.835664 6.773969 2.735911 2.038921 46 H 4.215636 4.653043 5.478086 2.613221 5.170098 47 H 3.470111 4.394507 6.577955 3.936960 5.960059 48 H 4.611240 3.475406 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409226 6.406679 0.000000 9 N 9.158982 11.224377 7.634765 0.000000 10 C 1.321493 1.358091 5.699116 9.908468 0.000000 11 C 2.204736 1.319930 5.655046 11.321350 2.084722 12 C 2.427756 3.601762 3.378378 10.062885 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294137 14 C 4.601692 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932298 3.173261 10.363427 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979682 8.013016 2.306443 7.761695 7.296485 18 C 5.196124 7.335223 1.378391 6.864398 6.497906 19 C 8.220330 10.347283 6.488971 1.162684 9.055960 20 C 5.585058 7.826877 2.462587 5.394847 6.797311 21 C 6.485804 8.745920 3.731872 4.832666 7.653217 22 C 7.216262 9.466067 4.877215 3.510044 8.270815 23 C 7.159054 9.356871 5.091051 2.592507 8.116430 24 C 6.348282 8.498304 4.251783 3.513082 7.307357 25 C 5.511385 7.695798 2.870742 4.835946 6.608338 26 C 4.061641 4.396074 4.436535 11.371214 4.692273 27 C 4.445005 4.492913 5.196917 11.546152 4.820960 28 C 5.540766 5.088466 6.546517 12.862532 5.686705 29 C 6.233794 5.569516 7.218166 13.948934 6.370593 30 C 5.967476 5.487217 6.696536 13.814749 6.273233 31 C 4.950139 4.922769 5.370147 12.591630 5.485169 32 H 2.100013 2.149920 6.310276 9.592551 1.081600 33 H 3.233526 2.147043 6.159793 12.272565 3.144870 34 H 3.195950 4.960908 1.948208 8.181641 4.320583 35 H 5.083253 6.149409 3.323128 10.952243 6.148008 36 H 6.845843 8.901756 3.349730 7.715256 8.146531 37 H 6.841687 9.064082 4.071605 5.636332 8.036597 38 H 8.041045 10.273435 5.836187 3.489287 9.063462 39 H 6.622307 8.649567 4.892468 3.495359 7.458262 40 H 5.113774 7.185649 2.522731 5.651199 6.187079 41 H 4.224863 4.530432 4.941353 10.740958 4.604358 42 H 7.184546 6.300248 8.291610 14.951853 7.201566 43 H 6.762870 6.169265 7.455341 14.724582 7.046099 44 H 3.255139 3.966813 4.099978 10.999761 4.117016 45 H 2.502610 4.183025 2.764913 9.243825 3.735766 46 H 5.630408 6.945454 2.992418 9.638413 6.652177 47 H 6.629853 7.923926 3.467615 10.533751 7.737187 48 H 6.094500 6.953717 4.181361 11.328547 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787681 4.820747 3.915364 4.675152 18 C 6.660400 4.388097 4.276857 3.672041 4.348345 19 C 10.358214 8.983888 8.944998 8.925040 9.262441 20 C 7.370180 5.371399 5.292237 4.935458 5.478745 21 C 8.355592 6.411042 6.535316 6.147791 6.770605 22 C 9.234031 7.494112 7.604129 7.346401 7.885142 23 C 9.239085 7.691986 7.643406 7.547166 7.933258 24 C 8.355120 6.849549 6.613108 6.601601 6.869260 25 C 7.379588 5.649123 5.356459 5.239249 5.559518 26 C 3.316249 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720392 5.084929 4.352898 5.125936 5.100764 30 C 4.405549 4.397897 3.851229 4.424036 4.641589 31 C 3.710741 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221417 6.623570 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332844 2.645476 1.924004 2.496188 3.096269 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126038 5.746071 5.880037 4.951644 5.674307 37 H 8.595638 6.557731 6.822872 6.312835 7.049859 38 H 10.069711 8.353894 8.565204 8.278065 8.865378 39 H 8.606319 7.310199 6.957036 7.078428 7.210496 40 H 6.832215 5.163112 4.640637 4.613832 4.784986 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553787 6.132876 5.436723 6.177140 6.065360 43 H 5.064012 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304695 1.091569 2.178220 2.725676 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553813 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579041 8.991055 8.560669 12.937365 9.560425 30 C 5.872798 8.217197 7.969606 12.752488 9.104712 31 C 4.530558 6.854906 6.616138 11.508989 7.774888 32 H 6.732518 7.881473 6.995816 8.833204 7.082001 33 H 5.738238 7.638293 7.222409 11.280782 8.078423 34 H 2.456341 4.208231 3.193651 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791646 6.922746 42 H 7.643646 10.057944 9.637376 13.955939 10.631109 43 H 6.516694 8.774818 8.669027 13.644165 9.878811 44 H 3.395138 5.153342 5.022538 9.905041 6.144476 45 H 2.546479 3.916761 3.536377 8.150708 4.488629 46 H 2.767613 4.804088 4.193184 8.574662 5.087830 47 H 2.691685 4.484100 4.393338 9.424730 5.576523 48 H 3.436137 5.708158 5.405108 10.243389 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045114 9.089723 9.051081 7.944784 6.731788 27 C 8.715126 9.626720 9.389013 8.169875 7.082040 28 C 10.098533 11.010784 10.749381 9.508558 8.444396 29 C 10.856255 11.868238 11.733486 10.547297 9.401782 30 C 10.335012 11.446571 11.474318 10.382481 9.148622 31 C 8.979812 10.114769 10.203112 9.163165 7.898204 32 H 7.841757 8.290638 8.035571 7.286154 6.779577 33 H 9.094805 10.055925 10.113143 9.208001 8.153806 34 H 5.126613 6.019088 5.867300 4.751590 3.563658 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933483 4.253049 5.274651 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269417 9.066388 8.697492 7.426882 6.440320 42 H 11.933850 12.934972 12.771601 11.564917 10.440994 43 H 11.062532 12.226330 12.337347 11.291467 10.024941 44 H 7.106621 8.266936 8.584632 7.808214 6.570912 45 H 5.425547 6.531664 6.839304 6.122521 4.929101 46 H 6.445979 7.431446 7.308688 6.148403 4.918911 47 H 6.776869 7.930190 8.081761 7.112737 5.802153 48 H 7.834088 8.936216 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508006 7.280127 7.282966 33 H 3.139216 3.621659 4.036801 4.063075 3.627595 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342857 9.153806 10.523847 11.167535 10.521939 38 H 10.066848 10.649170 12.035348 12.863316 12.395613 39 H 8.171941 8.212985 9.498147 10.629546 10.606144 40 H 5.914455 6.148830 7.488512 8.494853 8.333494 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655703 4.738558 5.443715 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411113 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133147 4.160087 0.000000 34 H 4.437306 4.951191 4.913310 0.000000 35 H 2.828816 7.122951 4.811884 3.496324 0.000000 36 H 7.851825 8.679513 8.565687 5.249566 5.203898 37 H 9.143879 8.289847 9.273527 5.652604 6.815303 38 H 11.048032 9.038273 10.897387 7.041279 8.943654 39 H 9.463355 7.351811 9.479931 5.038558 8.087418 40 H 7.142122 6.430622 7.563418 2.781937 5.629960 41 H 3.369128 5.308145 4.159717 3.167092 4.521331 42 H 3.390762 8.069714 4.830279 6.932728 6.061382 43 H 2.135737 8.075730 4.155192 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015037 46 H 4.249168 7.395452 6.230515 2.672549 3.062344 47 H 4.431904 8.581359 6.845220 3.908530 2.517634 48 H 3.069278 7.893230 5.738728 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819050 10.110458 7.368343 5.462807 42 H 11.093415 12.250834 13.935289 11.606036 9.513843 43 H 9.719739 11.165984 13.144022 11.567581 9.251579 44 H 6.045226 7.113518 9.073826 8.325103 6.128006 45 H 4.822872 5.519131 7.348661 6.698213 4.618244 46 H 5.815422 6.883758 8.458289 6.373310 4.036044 47 H 5.374427 6.967102 8.861973 7.529170 5.141310 48 H 6.704221 8.114519 9.926684 8.087032 5.700429 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768275 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818293 48 H 3.557225 5.138041 4.550295 4.421020 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819788544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000013 0.000016 -0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2874 34. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000180 -0.000000998 -0.000000693 2 9 0.000000021 -0.000000204 -0.000000147 3 9 0.000000960 0.000001257 0.000000547 4 8 0.000000287 0.000000292 0.000000200 5 7 -0.000000730 0.000000101 0.000000745 6 7 -0.000000787 0.000000416 0.000000476 7 7 -0.000000547 0.000000698 0.000001256 8 7 0.000000063 -0.000000317 -0.000000503 9 7 -0.000000357 -0.000000043 0.000000071 10 6 -0.000000749 0.000000795 0.000000948 11 6 -0.000000700 0.000000275 0.000000796 12 6 -0.000000269 0.000000057 0.000000139 13 6 -0.000000024 -0.000000017 0.000000018 14 6 0.000000294 -0.000000151 -0.000000459 15 6 0.000000715 -0.000000114 -0.000000556 16 6 0.000000237 -0.000000539 -0.000000376 17 6 -0.000000369 -0.000000985 -0.000000693 18 6 -0.000000128 -0.000000549 -0.000000480 19 6 -0.000000255 -0.000000203 0.000000038 20 6 -0.000000214 -0.000000508 -0.000000264 21 6 -0.000000451 -0.000000782 -0.000000320 22 6 -0.000000553 -0.000000642 -0.000000291 23 6 -0.000000196 -0.000000318 -0.000000027 24 6 0.000000119 -0.000000057 0.000000028 25 6 0.000000052 -0.000000088 -0.000000266 26 6 0.000000258 0.000000331 0.000000082 27 6 0.000000543 0.000000684 0.000000303 28 6 0.000000721 0.000000930 0.000000323 29 6 0.000000658 0.000000740 0.000000274 30 6 0.000000388 0.000000380 0.000000121 31 6 0.000000225 0.000000182 -0.000000029 32 1 -0.000000990 0.000000773 0.000001212 33 1 -0.000000622 0.000000468 0.000000619 34 1 0.000000179 0.000000153 0.000000064 35 1 0.000000181 -0.000000424 -0.000000471 36 1 -0.000000388 -0.000001222 -0.000000864 37 1 -0.000000611 -0.000001074 -0.000000540 38 1 -0.000000696 -0.000000857 -0.000000338 39 1 0.000000239 0.000000264 0.000000078 40 1 0.000000295 0.000000074 -0.000000135 41 1 0.000000604 0.000000815 0.000000366 42 1 0.000000795 0.000000933 0.000000333 43 1 0.000000357 0.000000245 0.000000013 44 1 -0.000000530 -0.000000213 0.000000085 45 1 -0.000000550 -0.000000273 0.000000083 46 1 0.000000905 0.000000054 -0.000000440 47 1 0.000000891 -0.000000359 -0.000000821 48 1 0.000000911 0.000000021 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000049 Search for a local minimum. Step number 149 out of a maximum of 270 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 149 DE= -1.50D-11 DEPred=-2.06D-11 R= 7.28D-01 Trust test= 7.28D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.59376019D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004361 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 -0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 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0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.294728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975955 6.687830 2 9 0 -2.023072 10.801317 2.789516 3 9 0 2.366672 9.389045 -0.064360 4 8 0 1.086724 8.436989 4.451641 5 7 0 1.114478 11.198071 5.101790 6 7 0 2.091498 10.926223 5.993002 7 7 0 2.730221 12.591027 4.598077 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758086 4.204137 11.986497 10 6 0 3.034048 11.786216 5.648971 11 6 0 1.514411 12.187871 4.279504 12 6 0 -0.113712 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168440 14 6 0 -1.347737 8.334941 4.370522 15 6 0 -1.352046 7.106944 3.450612 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180352 7.281621 8.048476 18 6 0 -0.859632 7.036327 7.770412 19 6 0 2.978137 4.688877 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105092 6.381580 10.065752 22 6 0 0.823494 5.805733 10.917167 23 6 0 2.016634 5.283172 10.397749 24 6 0 2.264245 5.348911 9.020071 25 6 0 1.326480 5.924131 8.176603 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174308 9.306641 1.956442 28 6 0 1.280401 9.737404 0.642397 29 6 0 0.304991 10.513590 0.034950 30 6 0 -0.814916 10.866137 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973749 11.838069 6.182011 33 1 0 0.894740 12.578355 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961763 4.133343 36 1 0 -2.730404 7.073613 8.954849 37 1 0 -1.012249 6.804119 10.485756 38 1 0 0.637288 5.764822 11.985026 39 1 0 3.188335 4.946649 8.618767 40 1 0 1.513951 5.969555 7.109693 41 1 0 1.956500 8.704823 2.401813 42 1 0 0.423439 10.832039 -0.994595 43 1 0 -1.610088 11.470840 0.359342 44 1 0 -0.937204 11.094423 4.812066 45 1 0 -0.271816 10.114798 6.132280 46 1 0 -0.462544 6.499244 3.630762 47 1 0 -2.238544 6.494192 3.634459 48 1 0 -1.357624 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432464 3.917683 5.615129 2.836730 0.000000 6 N 5.892393 5.216092 6.255420 3.095425 1.350085 7 N 7.619866 5.391451 5.667731 4.469738 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364278 9 N 9.351799 12.709407 13.192515 9.045842 10.163806 10 C 7.179462 5.892451 6.231691 4.054996 2.080883 11 C 6.601107 4.081224 5.237264 3.779110 1.347518 12 C 4.085591 3.020716 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718239 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535973 4.994585 5.905712 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590941 12.288603 8.010110 9.161404 20 C 3.984201 7.639253 9.498605 4.775618 6.034149 21 C 4.702319 8.726759 10.852356 6.096177 7.023308 22 C 6.076496 9.955777 11.653989 6.985401 7.936031 23 C 6.767349 10.230071 11.244396 6.794666 7.990438 24 C 6.296806 9.323606 9.942840 5.638558 7.133552 25 C 4.981338 8.001696 9.000061 4.499697 6.108508 26 C 5.261464 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592379 4.081050 1.341955 4.029756 4.695451 29 C 7.833951 3.618052 2.350530 4.942726 5.176548 30 C 6.917098 2.344368 3.608288 4.794485 4.743188 31 C 5.596701 1.356071 4.067210 3.683607 3.709831 32 H 7.954265 6.967478 6.899099 4.785022 3.122805 33 H 6.805600 3.486277 4.993076 4.257188 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188605 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829373 37 H 4.426879 8.731063 11.375584 6.594126 7.267522 38 H 6.775036 10.816709 12.700924 8.005895 8.782189 39 H 7.122250 9.768114 9.788090 5.827879 7.466611 40 H 4.922786 7.383792 7.992940 3.651848 5.615036 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146333 43 H 7.354623 2.554323 4.508660 5.764024 5.476173 44 H 4.164297 2.314245 6.132164 3.359784 2.074628 45 H 3.481096 3.835658 6.773971 2.735914 2.038921 46 H 4.215618 4.653038 5.478078 2.613222 5.170096 47 H 3.470080 4.394505 6.577952 3.936961 5.960058 48 H 4.611222 3.475400 4.884447 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406662 0.000000 9 N 9.158927 11.224312 7.634765 0.000000 10 C 1.321493 1.358091 5.699096 9.908399 0.000000 11 C 2.204736 1.319930 5.655032 11.321299 2.084722 12 C 2.427756 3.601762 3.378369 10.062860 3.467303 13 C 3.305711 4.411514 2.978560 10.030035 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363448 6.779837 16 C 4.681173 6.415652 1.303872 8.895480 5.954641 17 C 5.979699 8.013037 2.306442 7.761698 7.296504 18 C 5.196119 7.335220 1.378391 6.864400 6.497900 19 C 8.220279 10.347225 6.488971 1.162684 9.055898 20 C 5.585038 7.826858 2.462587 5.394848 6.797288 21 C 6.485837 8.745953 3.731878 4.832666 7.653251 22 C 7.216278 9.466083 4.877219 3.510044 8.270830 23 C 7.159010 9.356823 5.091052 2.592507 8.116379 24 C 6.348181 8.498201 4.251779 3.513082 7.307244 25 C 5.511288 7.695703 2.870737 4.835946 6.608234 26 C 4.061643 4.396078 4.436532 11.371204 4.692276 27 C 4.445008 4.492915 5.196915 11.546144 4.820964 28 C 5.540771 5.088472 6.546516 12.862525 5.686712 29 C 6.233800 5.569525 7.218165 13.948925 6.370601 30 C 5.967481 5.487227 6.696534 13.814739 6.273241 31 C 4.950143 4.922777 5.370145 12.591619 5.485175 32 H 2.100013 2.149920 6.310253 9.592470 1.081600 33 H 3.233525 2.147043 6.159783 12.272520 3.144870 34 H 3.195935 4.960894 1.948205 8.181632 4.320567 35 H 5.083249 6.149410 3.323126 10.952241 6.148007 36 H 6.845867 8.901784 3.349730 7.715263 8.146556 37 H 6.841771 9.064168 4.071616 5.636331 8.036685 38 H 8.041091 10.273483 5.836193 3.489287 9.063511 39 H 6.622160 8.649412 4.892462 3.495360 7.458094 40 H 5.113621 7.185501 2.522721 5.651199 6.186918 41 H 4.224865 4.530431 4.941352 10.740952 4.604360 42 H 7.184553 6.300258 8.291609 14.951845 7.201576 43 H 6.762875 6.169277 7.455339 14.724571 7.046108 44 H 3.255140 3.966814 4.099973 10.999738 4.117017 45 H 2.502611 4.183026 2.764901 9.243802 3.735768 46 H 5.630405 6.945449 2.992433 9.638441 6.652172 47 H 6.629849 7.923925 3.467627 10.533778 7.737184 48 H 6.094500 6.953719 4.181371 11.328569 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206088 4.787703 4.820756 3.915364 4.675142 18 C 6.660400 4.388101 4.276860 3.672043 4.348348 19 C 10.358169 8.983866 8.944989 8.925042 9.262461 20 C 7.370166 5.371394 5.292236 4.935460 5.478755 21 C 8.355625 6.411072 6.535335 6.147798 6.770607 22 C 9.234047 7.494130 7.604142 7.346407 7.885148 23 C 9.239048 7.691968 7.643398 7.547168 7.933275 24 C 8.355035 6.849497 6.613080 6.601598 6.869288 25 C 7.379508 5.649071 5.356429 5.239245 5.559545 26 C 3.316252 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667925 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720398 5.084928 4.352898 5.125935 5.100760 30 C 4.405557 4.397896 3.851229 4.424035 4.641585 31 C 3.710747 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623565 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332833 2.645472 1.924004 2.496191 3.096278 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126066 5.746097 5.880046 4.951643 5.674294 37 H 8.595717 6.557796 6.822911 6.312848 7.049852 38 H 10.069755 8.353931 8.565228 8.278073 8.865379 39 H 8.606191 7.310121 6.956990 7.078422 7.210531 40 H 6.832088 5.163023 4.640582 4.613823 4.785025 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553793 6.132875 5.436723 6.177139 6.065356 43 H 5.064020 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543671 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560424 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732514 7.881489 6.995808 8.833131 7.081973 33 H 5.738243 7.638317 7.222412 11.280743 8.078413 34 H 2.456342 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729525 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516695 8.774824 8.669029 13.644156 9.878809 44 H 3.395147 5.153370 5.022547 9.905022 6.144474 45 H 2.546481 3.916786 3.536382 8.150687 4.488624 46 H 2.767613 4.804079 4.193190 8.574689 5.087845 47 H 2.691683 4.484081 4.393338 9.424755 5.576533 48 H 3.436137 5.708148 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045133 9.089736 9.051075 7.944758 6.731762 27 C 8.715145 9.626735 9.389008 8.169850 7.082015 28 C 10.098552 11.010799 10.749377 9.508535 8.444373 29 C 10.856273 11.868252 11.733481 10.547274 9.401760 30 C 10.335029 11.446583 11.474312 10.382458 9.148599 31 C 8.979829 10.114781 10.203105 9.163140 7.898179 32 H 7.841790 8.290651 8.035510 7.286026 6.779462 33 H 9.094837 10.055943 10.113112 9.207926 8.153737 34 H 5.126632 6.019102 5.867294 4.751561 3.563625 35 H 6.803735 8.074426 8.405833 7.547950 6.172322 36 H 2.933476 4.253046 5.274658 5.284446 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269437 9.066404 8.697489 7.426857 6.440293 42 H 11.933867 12.934986 12.771597 11.564895 10.440973 43 H 11.062548 12.226342 12.337340 11.291444 10.024918 44 H 7.106653 8.266956 8.584617 7.808168 6.570867 45 H 5.425580 6.531684 6.839286 6.122469 4.929047 46 H 6.445984 7.431457 7.308712 6.148439 4.918946 47 H 6.776860 7.930189 8.081783 7.112777 5.802193 48 H 7.834091 8.936224 8.936442 7.821894 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665724 6.508013 7.280136 7.282974 33 H 3.139219 3.621660 4.036803 4.063080 3.627603 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342894 9.153843 10.523883 11.167571 10.521974 38 H 10.066872 10.649195 12.035374 12.863340 12.395636 39 H 8.171899 8.212942 9.498106 10.629507 10.606104 40 H 5.914406 6.148781 7.488468 8.494812 8.333453 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323266 3.655695 4.738550 5.443706 5.226120 47 H 4.009956 4.730029 5.643920 5.965031 5.411110 48 H 2.667389 3.193272 3.931822 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528039 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951174 4.913301 0.000000 35 H 2.828817 7.122948 4.811889 3.496324 0.000000 36 H 7.851833 8.679537 8.565717 5.249572 5.203898 37 H 9.143915 8.289937 9.273604 5.652640 6.815315 38 H 11.048055 9.038323 10.897430 7.041302 8.943660 39 H 9.463315 7.351620 9.479818 5.038512 8.087408 40 H 7.142078 6.430448 7.563308 2.781867 5.629949 41 H 3.369128 5.308147 4.159714 3.167094 4.521332 42 H 3.390762 8.069725 4.830285 6.932729 6.061383 43 H 2.135737 8.075740 4.155202 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015030 46 H 4.249162 7.395446 6.230512 2.672560 3.062344 47 H 4.431902 8.581354 6.845223 3.908537 2.517635 48 H 3.069273 7.893230 5.738730 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819087 10.110485 7.368298 5.462754 42 H 11.093418 12.250869 13.935313 11.605998 9.513803 43 H 9.719746 11.166018 13.144043 11.567542 9.251541 44 H 6.045258 7.113586 9.073865 8.325032 6.127930 45 H 4.822900 5.519202 7.348700 6.698136 4.618153 46 H 5.815410 6.883754 8.458294 6.373356 4.036096 47 H 5.374403 6.967075 8.861961 7.529226 5.141373 48 H 6.704209 8.114516 9.926688 8.087065 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518984 0.000000 45 H 4.568349 7.196537 6.079197 1.773519 0.000000 46 H 3.496665 6.399375 6.061007 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818290 48 H 3.557227 5.138037 4.550289 4.421018 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823146700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000014 -0.000016 0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2872 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2041 61. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 -0.000000950 -0.000000844 2 9 -0.000000016 -0.000000191 -0.000000204 3 9 0.000000932 0.000001285 0.000000547 4 8 0.000000171 0.000000362 0.000000081 5 7 -0.000000402 0.000000396 0.000000315 6 7 -0.000000599 0.000000275 0.000000963 7 7 -0.000001098 0.000000710 0.000000871 8 7 0.000000062 -0.000000371 -0.000000153 9 7 -0.000000274 -0.000000128 0.000000150 10 6 -0.000000934 0.000000452 0.000001098 11 6 -0.000000577 0.000000648 0.000000725 12 6 -0.000000520 -0.000000183 0.000000218 13 6 0.000000245 0.000000196 0.000000008 14 6 0.000000255 -0.000000367 -0.000000293 15 6 0.000000819 -0.000000142 -0.000000548 16 6 -0.000000079 -0.000000433 -0.000000563 17 6 -0.000000104 -0.000000965 -0.000000708 18 6 -0.000000118 -0.000000685 -0.000000437 19 6 -0.000000307 -0.000000148 -0.000000002 20 6 -0.000000121 -0.000000499 -0.000000411 21 6 -0.000000436 -0.000000724 -0.000000474 22 6 -0.000000411 -0.000000652 -0.000000265 23 6 -0.000000302 -0.000000247 -0.000000187 24 6 -0.000000069 -0.000000003 -0.000000121 25 6 0.000000072 -0.000000194 -0.000000043 26 6 0.000000349 0.000000302 0.000000122 27 6 0.000000541 0.000000710 0.000000269 28 6 0.000000705 0.000000883 0.000000415 29 6 0.000000645 0.000000771 0.000000274 30 6 0.000000433 0.000000375 0.000000055 31 6 0.000000260 0.000000154 0.000000039 32 1 -0.000000923 0.000000794 0.000001245 33 1 -0.000000519 0.000000355 0.000000761 34 1 0.000000119 0.000000181 0.000000045 35 1 0.000000162 -0.000000443 -0.000000472 36 1 -0.000000370 -0.000001251 -0.000000826 37 1 -0.000000658 -0.000000991 -0.000000506 38 1 -0.000000693 -0.000000829 -0.000000308 39 1 0.000000179 0.000000234 0.000000114 40 1 0.000000256 0.000000035 -0.000000088 41 1 0.000000589 0.000000833 0.000000365 42 1 0.000000785 0.000000924 0.000000354 43 1 0.000000346 0.000000242 0.000000000 44 1 -0.000000444 -0.000000223 0.000000107 45 1 -0.000000503 -0.000000208 0.000000113 46 1 0.000000844 0.000000073 -0.000000464 47 1 0.000000860 -0.000000381 -0.000000827 48 1 0.000000910 0.000000015 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000053 Search for a local minimum. Step number 150 out of a maximum of 270 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 150 DE= 4.91D-11 DEPred=-2.29D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.25711507D-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= 2.47670428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004633 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.596063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975983 6.687839 2 9 0 -2.023079 10.801298 2.789506 3 9 0 2.366693 9.389066 -0.064347 4 8 0 1.086733 8.437002 4.451648 5 7 0 1.114456 11.198089 5.101788 6 7 0 2.091479 10.926258 5.993003 7 7 0 2.730179 12.591068 4.598075 8 7 0 -0.482868 7.381282 6.490169 9 7 0 3.758065 4.204081 11.986487 10 6 0 3.034017 11.786263 5.648971 11 6 0 1.514375 12.187895 4.279502 12 6 0 -0.113724 10.439114 5.102064 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347727 8.334930 4.370519 15 6 0 -1.352018 7.106931 3.450615 16 6 0 -1.466687 7.890381 5.802418 17 6 0 -2.180337 7.281650 8.048486 18 6 0 -0.859623 7.036332 7.770414 19 6 0 2.978121 4.688832 11.273369 20 6 0 0.127342 6.443663 8.683989 21 6 0 -0.105055 6.381642 10.065759 22 6 0 0.823525 5.805782 10.917173 23 6 0 2.016625 5.283142 10.397743 24 6 0 2.264204 5.348814 9.020057 25 6 0 1.326445 5.924048 8.176590 26 6 0 0.056272 9.652059 2.717141 27 6 0 1.174321 9.306653 1.956449 28 6 0 1.280416 9.737415 0.642405 29 6 0 0.305001 10.513590 0.034952 30 6 0 -0.814913 10.866127 0.781474 31 6 0 -0.918333 10.434423 2.093900 32 1 0 3.973717 11.838130 6.182011 33 1 0 0.894700 12.578368 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212214 8.961744 4.133332 36 1 0 -2.730385 7.073654 8.954864 37 1 0 -1.012179 6.804246 10.485770 38 1 0 0.637346 5.764923 11.985038 39 1 0 3.188263 4.946491 8.618745 40 1 0 1.513890 5.969422 7.109674 41 1 0 1.956517 8.704843 2.401825 42 1 0 0.423451 10.832040 -0.994593 43 1 0 -1.610090 11.470822 0.359333 44 1 0 -0.937224 11.094414 4.812066 45 1 0 -0.271822 10.114800 6.132281 46 1 0 -0.462513 6.499238 3.630774 47 1 0 -2.238513 6.494172 3.634456 48 1 0 -1.357590 7.412348 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647758 4.245415 4.789461 0.000000 5 N 5.432433 3.917680 5.615124 2.836733 0.000000 6 N 5.892367 5.216090 6.255413 3.095429 1.350085 7 N 7.619833 5.391443 5.667726 4.469745 2.191957 8 N 2.556675 5.269124 7.423805 2.780964 4.364294 9 N 9.351796 12.709420 13.192520 9.045852 10.163853 10 C 7.179433 5.892445 6.231683 4.055002 2.080882 11 C 6.601073 4.081216 5.237262 3.779115 1.347518 12 C 4.085559 3.020718 5.826394 2.423343 1.443769 13 C 4.035291 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006439 5.880150 2.437950 3.846398 15 C 3.718260 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330049 9.535971 4.994580 5.905690 18 C 2.544208 6.351224 8.793632 4.094433 5.323417 19 C 8.192198 11.590953 12.288607 8.010119 9.161446 20 C 3.984200 7.639255 9.498605 4.775620 6.034163 21 C 4.702320 8.726743 10.852336 6.096155 7.023274 22 C 6.076496 9.955767 11.653972 6.985385 7.936014 23 C 6.767346 10.230080 11.244399 6.794673 7.990473 24 C 6.296802 9.323633 9.942864 5.638590 7.133636 25 C 4.981334 8.001722 9.000085 4.499733 6.108589 26 C 5.261455 2.376907 3.625450 2.355150 3.032574 27 C 6.423560 3.626473 2.347800 2.643857 3.670731 28 C 7.592376 4.081050 1.341955 4.029755 4.695446 29 C 7.833945 3.618052 2.350530 4.942725 5.176542 30 C 6.917089 2.344368 3.608288 4.794485 4.743183 31 C 5.596689 1.356071 4.067210 3.683607 3.709826 32 H 7.954239 6.967473 6.899089 4.785029 3.122804 33 H 6.805564 3.486266 4.993076 4.257192 2.137746 34 H 4.132649 4.786502 5.737790 0.975652 3.188617 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058718 6.829346 37 H 4.426881 8.731026 11.375546 6.594084 7.267440 38 H 6.775037 10.816688 12.700895 8.005868 8.782144 39 H 7.122245 9.768156 9.788133 5.827932 7.466736 40 H 4.922780 7.383835 7.992986 3.651919 5.615168 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867639 4.506202 2.593014 5.986459 6.146327 43 H 7.354613 2.554323 4.508660 5.764023 5.476168 44 H 4.164255 2.314249 6.132168 3.359784 2.074627 45 H 3.481063 3.835665 6.773969 2.735911 2.038921 46 H 4.215637 4.653044 5.478087 2.613221 5.170098 47 H 3.470113 4.394507 6.577955 3.936960 5.960059 48 H 4.611241 3.475406 4.884448 3.350816 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409228 6.406681 0.000000 9 N 9.158986 11.224381 7.634765 0.000000 10 C 1.321493 1.358091 5.699118 9.908473 0.000000 11 C 2.204736 1.319930 5.655047 11.321354 2.084722 12 C 2.427756 3.601762 3.378379 10.062886 3.467303 13 C 3.305713 4.411514 2.978565 10.030046 4.294137 14 C 4.601692 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932298 3.173260 10.363426 6.779839 16 C 4.681177 6.415651 1.303872 8.895479 5.954644 17 C 5.979681 8.013015 2.306443 7.761695 7.296485 18 C 5.196125 7.335223 1.378391 6.864398 6.497907 19 C 8.220333 10.347288 6.488971 1.162684 9.055965 20 C 5.585060 7.826879 2.462587 5.394847 6.797313 21 C 6.485803 8.745918 3.731872 4.832666 7.653216 22 C 7.216261 9.466067 4.877215 3.510044 8.270815 23 C 7.159057 9.356874 5.091051 2.592507 8.116435 24 C 6.348288 8.498311 4.251783 3.513082 7.307365 25 C 5.511391 7.695804 2.870743 4.835946 6.608345 26 C 4.061640 4.396074 4.436535 11.371214 4.692272 27 C 4.445004 4.492912 5.196917 11.546152 4.820959 28 C 5.540764 5.088465 6.546517 12.862532 5.686704 29 C 6.233793 5.569514 7.218166 13.948934 6.370591 30 C 5.967475 5.487216 6.696536 13.814750 6.273232 31 C 4.950139 4.922768 5.370148 12.591630 5.485168 32 H 2.100013 2.149920 6.310278 9.592558 1.081600 33 H 3.233526 2.147043 6.159794 12.272568 3.144870 34 H 3.195952 4.960909 1.948208 8.181642 4.320584 35 H 5.083253 6.149409 3.323128 10.952243 6.148009 36 H 6.845842 8.901754 3.349730 7.715256 8.146530 37 H 6.841683 9.064077 4.071605 5.636332 8.036592 38 H 8.041042 10.273433 5.836187 3.489287 9.063460 39 H 6.622316 8.649578 4.892469 3.495359 7.458273 40 H 5.113784 7.185658 2.522732 5.651199 6.187090 41 H 4.224862 4.530431 4.941353 10.740959 4.604358 42 H 7.184545 6.300246 8.291610 14.951853 7.201564 43 H 6.762869 6.169264 7.455342 14.724582 7.046098 44 H 3.255139 3.966813 4.099978 10.999762 4.117016 45 H 2.502610 4.183025 2.764913 9.243826 3.735766 46 H 5.630409 6.945454 2.992417 9.638411 6.652178 47 H 6.629854 7.923926 3.467614 10.533749 7.737187 48 H 6.094500 6.953717 4.181360 11.328546 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206065 4.787679 4.820747 3.915364 4.675153 18 C 6.660400 4.388096 4.276857 3.672041 4.348345 19 C 10.358218 8.983889 8.944999 8.925040 9.262440 20 C 7.370181 5.371400 5.292238 4.935458 5.478744 21 C 8.355591 6.411040 6.535315 6.147790 6.770605 22 C 9.234030 7.494111 7.604128 7.346400 7.885142 23 C 9.239088 7.691987 7.643406 7.547166 7.933257 24 C 8.355126 6.849552 6.613110 6.601601 6.869259 25 C 7.379593 5.649126 5.356461 5.239249 5.559516 26 C 3.316248 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391818 4.724888 3.809145 4.772100 4.662103 29 C 4.720391 5.084929 4.352898 5.125936 5.100765 30 C 4.405548 4.397898 3.851229 4.424036 4.641590 31 C 3.710739 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221417 6.623570 7.629432 33 H 1.081168 2.865433 3.577862 4.880650 5.914854 34 H 4.332845 2.645477 1.924004 2.496188 3.096268 35 H 4.931215 2.743123 2.169647 1.093842 2.155545 36 H 8.126036 5.746070 5.880036 4.951644 5.674308 37 H 8.595633 6.557727 6.822870 6.312834 7.049859 38 H 10.069708 8.353892 8.565202 8.278064 8.865378 39 H 8.606327 7.310204 6.957039 7.078429 7.210494 40 H 6.832224 5.163117 4.640641 4.613832 4.784984 41 H 3.981559 3.819016 2.722644 3.864017 3.820954 42 H 5.553786 6.132876 5.436723 6.177140 6.065360 43 H 5.064010 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304695 1.091569 2.178221 2.725676 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979242 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763989 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314062 6.775111 27 C 4.875677 7.243429 6.564562 10.553813 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766154 29 C 6.579041 8.991055 8.560669 12.937365 9.560425 30 C 5.872798 8.217197 7.969606 12.752488 9.104712 31 C 4.530558 6.854906 6.616138 11.508989 7.774888 32 H 6.732519 7.881473 6.995818 8.833210 7.082003 33 H 5.738237 7.638292 7.222408 11.280785 8.078424 34 H 2.456341 4.208230 3.193650 7.119459 3.801507 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672766 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791646 6.922746 42 H 7.643646 10.057944 9.637376 13.955939 10.631109 43 H 6.516694 8.774817 8.669027 13.644166 9.878811 44 H 3.395138 5.153340 5.022537 9.905042 6.144475 45 H 2.546479 3.916760 3.536376 8.150709 4.488629 46 H 2.767613 4.804089 4.193183 8.574661 5.087829 47 H 2.691686 4.484101 4.393338 9.424729 5.576522 48 H 3.436137 5.708158 5.405108 10.243388 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045113 9.089722 9.051081 7.944786 6.731790 27 C 8.715125 9.626719 9.389013 8.169877 7.082042 28 C 10.098532 11.010783 10.749381 9.508560 8.444397 29 C 10.856254 11.868237 11.733486 10.547298 9.401783 30 C 10.335011 11.446570 11.474318 10.382483 9.148624 31 C 8.979811 10.114768 10.203112 9.163166 7.898205 32 H 7.841756 8.290639 8.035576 7.286163 6.779585 33 H 9.094803 10.055925 10.113145 9.208005 8.153810 34 H 5.126612 6.019088 5.867301 4.751591 3.563660 35 H 6.803730 8.074422 8.405834 7.547957 6.172329 36 H 2.933484 4.253050 5.274651 5.284434 4.287794 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269416 9.066387 8.697492 7.426883 6.440321 42 H 11.933849 12.934971 12.771601 11.564918 10.440995 43 H 11.062531 12.226330 12.337347 11.291469 10.024942 44 H 7.106618 8.266934 8.584632 7.808217 6.570914 45 H 5.425544 6.531662 6.839305 6.122524 4.929104 46 H 6.445979 7.431446 7.308686 6.148401 4.918909 47 H 6.776870 7.930190 8.081760 7.112734 5.802150 48 H 7.834087 8.936216 8.936423 7.821866 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508004 7.280125 7.282964 33 H 3.139215 3.621659 4.036801 4.063074 3.627594 34 H 3.197135 3.610216 4.995923 5.879096 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302248 8.319304 9.606203 10.030532 9.211743 37 H 8.342854 9.153804 10.523845 11.167533 10.521937 38 H 10.066846 10.649168 12.035346 12.863314 12.395612 39 H 8.171944 8.212987 9.498149 10.629549 10.606146 40 H 5.914458 6.148833 7.488515 8.494856 8.333496 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323272 3.655703 4.738559 5.443715 5.226128 47 H 4.009957 4.730031 5.643923 5.965034 5.411113 48 H 2.667391 3.193272 3.931823 4.240543 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528032 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951193 4.913311 0.000000 35 H 2.828816 7.122951 4.811883 3.496323 0.000000 36 H 7.851824 8.679513 8.565685 5.249566 5.203898 37 H 9.143876 8.289842 9.273523 5.652602 6.815302 38 H 11.048031 9.038271 10.897385 7.041278 8.943653 39 H 9.463358 7.351824 9.479938 5.038561 8.087419 40 H 7.142124 6.430633 7.563426 2.781941 5.629960 41 H 3.369128 5.308144 4.159717 3.167091 4.521331 42 H 3.390762 8.069712 4.830278 6.932728 6.061382 43 H 2.135737 8.075729 4.155191 6.558952 4.571772 44 H 2.797208 5.152398 2.705774 3.635796 2.575764 45 H 4.102275 4.582242 3.800278 2.549823 3.015038 46 H 4.249169 7.395452 6.230515 2.672548 3.062344 47 H 4.431904 8.581359 6.845220 3.908529 2.517634 48 H 3.069278 7.893229 5.738728 3.764914 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298269 4.957898 4.302202 0.000000 40 H 4.757933 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819047 10.110456 7.368345 5.462810 42 H 11.093414 12.250832 13.935287 11.606039 9.513845 43 H 9.719738 11.165982 13.144020 11.567583 9.251581 44 H 6.045223 7.113514 9.073824 8.325108 6.128010 45 H 4.822871 5.519127 7.348658 6.698218 4.618249 46 H 5.815423 6.883759 8.458288 6.373307 4.036040 47 H 5.374428 6.967104 8.861974 7.529166 5.141306 48 H 6.704222 8.114519 9.926684 8.087030 5.700427 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496672 6.399384 6.061015 4.768275 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818293 48 H 3.557225 5.138041 4.550295 4.421020 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819639261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000015 0.000017 -0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 -0.000000999 -0.000000689 2 9 0.000000031 -0.000000208 -0.000000139 3 9 0.000000962 0.000001255 0.000000546 4 8 0.000000302 0.000000281 0.000000220 5 7 -0.000000776 0.000000070 0.000000775 6 7 -0.000000793 0.000000442 0.000000426 7 7 -0.000000499 0.000000692 0.000001295 8 7 0.000000063 -0.000000317 -0.000000518 9 7 -0.000000360 -0.000000039 0.000000068 10 6 -0.000000712 0.000000825 0.000000949 11 6 -0.000000714 0.000000245 0.000000800 12 6 -0.000000257 0.000000072 0.000000125 13 6 -0.000000040 -0.000000029 0.000000018 14 6 0.000000294 -0.000000137 -0.000000469 15 6 0.000000707 -0.000000114 -0.000000558 16 6 0.000000247 -0.000000538 -0.000000365 17 6 -0.000000379 -0.000000987 -0.000000697 18 6 -0.000000125 -0.000000544 -0.000000475 19 6 -0.000000246 -0.000000210 0.000000047 20 6 -0.000000219 -0.000000508 -0.000000260 21 6 -0.000000453 -0.000000784 -0.000000314 22 6 -0.000000570 -0.000000638 -0.000000288 23 6 -0.000000190 -0.000000322 -0.000000022 24 6 0.000000128 -0.000000058 0.000000025 25 6 0.000000050 -0.000000082 -0.000000276 26 6 0.000000243 0.000000336 0.000000073 27 6 0.000000546 0.000000682 0.000000304 28 6 0.000000724 0.000000933 0.000000322 29 6 0.000000660 0.000000738 0.000000270 30 6 0.000000385 0.000000382 0.000000123 31 6 0.000000216 0.000000182 -0.000000026 32 1 -0.000000995 0.000000773 0.000001209 33 1 -0.000000631 0.000000476 0.000000609 34 1 0.000000188 0.000000150 0.000000070 35 1 0.000000180 -0.000000422 -0.000000472 36 1 -0.000000389 -0.000001221 -0.000000866 37 1 -0.000000608 -0.000001079 -0.000000541 38 1 -0.000000696 -0.000000859 -0.000000337 39 1 0.000000243 0.000000266 0.000000077 40 1 0.000000298 0.000000075 -0.000000136 41 1 0.000000602 0.000000816 0.000000365 42 1 0.000000795 0.000000934 0.000000331 43 1 0.000000356 0.000000245 0.000000014 44 1 -0.000000541 -0.000000213 0.000000080 45 1 -0.000000554 -0.000000280 0.000000077 46 1 0.000000909 0.000000053 -0.000000438 47 1 0.000000894 -0.000000357 -0.000000821 48 1 0.000000912 0.000000022 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001295 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000057 Search for a local minimum. Step number 151 out of a maximum of 270 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 151 DE= 1.82D-11 DEPred=-2.60D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.95422985D-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= 2.47670435D-03 Quartic linear search produced a step of -0.70782. Iteration 1 RMS(Cart)= 0.00003307 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 3.28720 0.00000 0.00000 -0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 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0.00000 2.64919 R35 2.61765 -0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 0.00000 2.64997 R38 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R39 2.64806 0.00000 -0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 -0.00000 0.00000 2.04998 R42 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 -0.00000 0.00000 2.04612 R47 2.62045 0.00000 -0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 0.00000 -0.00000 2.04943 A1 1.56326 0.00000 -0.00000 0.00000 -0.00000 1.56326 A2 1.86235 0.00000 -0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 0.00000 2.10557 A5 2.26363 0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.12066 0.00000 -0.00000 0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 0.00000 2.14605 A14 2.20826 -0.00000 -0.00000 0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 -0.00000 0.00000 -0.00000 1.91236 A20 1.89633 -0.00000 -0.00000 0.00000 -0.00000 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2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 -0.00000 0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 -0.00000 0.00000 2.09073 A62 2.10022 -0.00000 -0.00000 0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 0.00000 2.08120 A65 2.09342 0.00000 -0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A67 2.14175 -0.00000 -0.00000 0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 -0.00000 0.00000 2.04254 A69 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 -0.00000 0.00000 2.08525 A71 2.10260 0.00000 -0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 -0.00000 0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 -0.00000 0.00000 2.07600 A74 2.13541 -0.00000 -0.00000 0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 -0.00000 0.00000 2.06347 A76 2.09850 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 -0.00000 0.00000 0.00000 -3.12636 D102 0.01108 -0.00000 -0.00000 0.00000 0.00000 0.01108 D103 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 -0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00075 D109 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14110 D110 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 -0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.551637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975964 6.687834 2 9 0 -2.023075 10.801309 2.789512 3 9 0 2.366680 9.389052 -0.064355 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114471 11.198076 5.101789 6 7 0 2.091492 10.926233 5.993003 7 7 0 2.730208 12.591039 4.598077 8 7 0 -0.482872 7.381291 6.490172 9 7 0 3.758080 4.204119 11.986492 10 6 0 3.034038 11.786229 5.648972 11 6 0 1.514400 12.187878 4.279504 12 6 0 -0.113716 10.439113 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347735 8.334937 4.370521 15 6 0 -1.352040 7.106940 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180346 7.281632 8.048480 18 6 0 -0.859629 7.036329 7.770413 19 6 0 2.978133 4.688863 11.273374 20 6 0 0.127339 6.443668 8.683990 21 6 0 -0.105081 6.381597 10.065754 22 6 0 0.823503 5.805746 10.917168 23 6 0 2.016632 5.283163 10.397747 24 6 0 2.264234 5.348883 9.020066 25 6 0 1.326471 5.924108 8.176599 26 6 0 0.056268 9.652057 2.717139 27 6 0 1.174312 9.306645 1.956445 28 6 0 1.280407 9.737407 0.642400 29 6 0 0.304996 10.513589 0.034950 30 6 0 -0.814914 10.866133 0.781476 31 6 0 -0.918333 10.434428 2.093902 32 1 0 3.973739 11.838087 6.182012 33 1 0 0.894729 12.578359 3.484233 34 1 0 0.938635 8.021952 5.322107 35 1 0 -2.212218 8.961758 4.133340 36 1 0 -2.730397 7.073628 8.954855 37 1 0 -1.012229 6.804155 10.485760 38 1 0 0.637305 5.764849 11.985029 39 1 0 3.188315 4.946604 8.618760 40 1 0 1.513934 5.969519 7.109688 41 1 0 1.956506 8.704829 2.401817 42 1 0 0.423444 10.832039 -0.994594 43 1 0 -1.610088 11.470833 0.359338 44 1 0 -0.937210 11.094420 4.812064 45 1 0 -0.271819 10.114799 6.132280 46 1 0 -0.462536 6.499243 3.630763 47 1 0 -2.238537 6.494186 3.634459 48 1 0 -1.357618 7.412361 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647763 4.245414 4.789461 0.000000 5 N 5.432453 3.917684 5.615126 2.836731 0.000000 6 N 5.892384 5.216092 6.255417 3.095426 1.350085 7 N 7.619855 5.391450 5.667728 4.469740 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364282 9 N 9.351798 12.709411 13.192515 9.045844 10.163820 10 C 7.179452 5.892450 6.231688 4.054998 2.080882 11 C 6.601096 4.081223 5.237263 3.779111 1.347518 12 C 4.085581 3.020717 5.826394 2.423344 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718246 3.812572 5.602848 2.952741 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253718 17 C 1.715735 6.330056 9.535972 4.994583 5.905704 18 C 2.544208 6.351225 8.793632 4.094434 5.323416 19 C 8.192199 11.590945 12.288603 8.010112 9.161416 20 C 3.984201 7.639254 9.498604 4.775618 6.034152 21 C 4.702319 8.726755 10.852350 6.096170 7.023298 22 C 6.076496 9.955775 11.653984 6.985396 7.936026 23 C 6.767348 10.230074 11.244396 6.794668 7.990448 24 C 6.296805 9.323614 9.942845 5.638566 7.133576 25 C 4.981337 8.001704 9.000067 4.499707 6.108530 26 C 5.261461 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942725 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743187 31 C 5.596698 1.356071 4.067210 3.683607 3.709830 32 H 7.954256 6.967477 6.899095 4.785025 3.122804 33 H 6.805589 3.486276 4.993075 4.257190 2.137746 34 H 4.132654 4.786501 5.737791 0.975652 3.188608 35 H 2.838791 2.285957 6.226519 3.355553 4.123817 36 H 2.450925 7.239294 10.615439 6.058722 6.829363 37 H 4.426880 8.731054 11.375573 6.594114 7.267499 38 H 6.775036 10.816704 12.700915 8.005887 8.782176 39 H 7.122248 9.768126 9.788101 5.827893 7.466646 40 H 4.922784 7.383804 7.992952 3.651867 5.615072 41 H 6.564186 4.514709 2.591989 2.242775 3.770298 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476172 44 H 4.164284 2.314246 6.132164 3.359784 2.074627 45 H 3.481084 3.835660 6.773970 2.735913 2.038921 46 H 4.215625 4.653038 5.478080 2.613223 5.170097 47 H 3.470090 4.394505 6.577955 3.936961 5.960059 48 H 4.611227 3.475399 4.884451 3.350822 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406667 0.000000 9 N 9.158944 11.224332 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908421 0.000000 11 C 2.204736 1.319930 5.655036 11.321316 2.084722 12 C 2.427756 3.601762 3.378372 10.062868 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722393 15 C 5.736606 6.932298 3.173270 10.363443 6.779838 16 C 4.681174 6.415651 1.303872 8.895480 5.954641 17 C 5.979691 8.013028 2.306442 7.761697 7.296495 18 C 5.196119 7.335219 1.378391 6.864399 6.497900 19 C 8.220294 10.347243 6.488971 1.162684 9.055917 20 C 5.585043 7.826863 2.462587 5.394848 6.797294 21 C 6.485827 8.745943 3.731876 4.832666 7.653240 22 C 7.216273 9.466078 4.877218 3.510044 8.270825 23 C 7.159023 9.356837 5.091051 2.592507 8.116394 24 C 6.348211 8.498231 4.251780 3.513082 7.307277 25 C 5.511316 7.695730 2.870738 4.835946 6.608264 26 C 4.061643 4.396077 4.436533 11.371207 4.692275 27 C 4.445007 4.492914 5.196915 11.546146 4.820962 28 C 5.540769 5.088469 6.546516 12.862526 5.686709 29 C 6.233798 5.569522 7.218165 13.948927 6.370598 30 C 5.967480 5.487225 6.696535 13.814742 6.273239 31 C 4.950142 4.922775 5.370146 12.591622 5.485174 32 H 2.100013 2.149920 6.310259 9.592495 1.081600 33 H 3.233526 2.147043 6.159786 12.272534 3.144870 34 H 3.195939 4.960898 1.948206 8.181635 4.320571 35 H 5.083250 6.149409 3.323127 10.952241 6.148006 36 H 6.845856 8.901772 3.349730 7.715261 8.146545 37 H 6.841745 9.064142 4.071613 5.636331 8.036658 38 H 8.041077 10.273469 5.836192 3.489287 9.063496 39 H 6.622204 8.649458 4.892463 3.495360 7.458144 40 H 5.113666 7.185544 2.522724 5.651199 6.186965 41 H 4.224864 4.530430 4.941352 10.740953 4.604358 42 H 7.184550 6.300255 8.291610 14.951847 7.201573 43 H 6.762874 6.169274 7.455340 14.724574 7.046106 44 H 3.255140 3.966813 4.099975 10.999746 4.117016 45 H 2.502611 4.183026 2.764905 9.243811 3.735767 46 H 5.630407 6.945451 2.992430 9.638434 6.652175 47 H 6.629851 7.923925 3.467623 10.533769 7.737185 48 H 6.094502 6.953720 4.181369 11.328564 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562527 1.534349 0.000000 16 C 5.447444 2.969355 2.523793 1.504031 2.481516 17 C 7.206080 4.787695 4.820753 3.915364 4.675146 18 C 6.660399 4.388099 4.276859 3.672042 4.348348 19 C 10.358183 8.983873 8.944992 8.925041 9.262456 20 C 7.370169 5.371396 5.292236 4.935459 5.478753 21 C 8.355615 6.411063 6.535330 6.147796 6.770607 22 C 9.234042 7.494125 7.604139 7.346405 7.885147 23 C 9.239060 7.691974 7.643401 7.547167 7.933271 24 C 8.355060 6.849513 6.613088 6.601598 6.869280 25 C 7.379531 5.649086 5.356437 5.239246 5.559537 26 C 3.316251 2.517183 1.524913 2.537657 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720396 5.084928 4.352898 5.125936 5.100762 30 C 4.405555 4.397897 3.851229 4.424036 4.641586 31 C 3.710746 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865433 3.577862 4.880653 5.914855 34 H 4.332836 2.645473 1.924004 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126055 5.746087 5.880043 4.951643 5.674299 37 H 8.595694 6.557777 6.822900 6.312844 7.049855 38 H 10.069742 8.353921 8.565221 8.278071 8.865380 39 H 8.606229 7.310144 6.957004 7.078423 7.210521 40 H 6.832125 5.163049 4.640597 4.613826 4.785014 41 H 3.981557 3.819016 2.722644 3.864017 3.820955 42 H 5.553791 6.132875 5.436723 6.177140 6.065358 43 H 5.064018 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178221 2.725673 4.171981 46 H 6.057203 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454114 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314055 6.775110 27 C 4.875677 7.243432 6.564562 10.553807 7.385977 28 C 6.130567 8.535670 7.917332 11.890655 8.766154 29 C 6.579041 8.991058 8.560670 12.937359 9.560424 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854911 6.616140 11.508983 7.774887 32 H 6.732515 7.881481 6.995808 8.833153 7.081980 33 H 5.738241 7.638308 7.222410 11.280755 8.078415 34 H 2.456342 4.208234 3.193651 7.119453 3.801505 35 H 2.118838 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938856 37 H 4.829091 2.744598 2.729524 4.584515 2.162161 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186009 5.882185 4.633841 2.675366 3.408082 40 H 3.779260 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791641 6.922745 42 H 7.643647 10.057947 9.637377 13.955933 10.631108 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395145 5.153361 5.022544 9.905029 6.144475 45 H 2.546480 3.916776 3.536379 8.150695 4.488626 46 H 2.767614 4.804084 4.193190 8.574682 5.087842 47 H 2.691683 4.484087 4.393339 9.424747 5.576530 48 H 3.436137 5.708152 5.405112 10.243404 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045127 9.089732 9.051077 7.944766 6.731769 27 C 8.715139 9.626730 9.389009 8.169856 7.082021 28 C 10.098546 11.010794 10.749377 9.508541 8.444378 29 C 10.856267 11.868248 11.733482 10.547280 9.401765 30 C 10.335025 11.446579 11.474313 10.382464 9.148605 31 C 8.979824 10.114778 10.203107 9.163147 7.898186 32 H 7.841779 8.290647 8.035528 7.286064 6.779495 33 H 9.094828 10.055938 10.113121 9.207948 8.153757 34 H 5.126626 6.019097 5.867296 4.751569 3.563634 35 H 6.803733 8.074425 8.405833 7.547952 6.172323 36 H 2.933477 4.253047 5.274655 5.284443 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269430 9.066399 8.697488 7.426863 6.440300 42 H 11.933862 12.934981 12.771597 11.564900 10.440978 43 H 11.062544 12.226339 12.337342 11.291451 10.024924 44 H 7.106644 8.266951 8.584622 7.808183 6.570880 45 H 5.425571 6.531679 6.839293 6.122486 4.929063 46 H 6.445985 7.431455 7.308706 6.148430 4.918938 47 H 6.776862 7.930189 8.081776 7.112765 5.802181 48 H 7.834091 8.936223 8.936438 7.821887 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665722 6.508010 7.280133 7.282972 33 H 3.139218 3.621659 4.036802 4.063078 3.627601 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053845 4.100499 36 H 7.302253 8.319307 9.606205 10.030536 9.211748 37 H 8.342883 9.153832 10.523872 11.167561 10.521964 38 H 10.066864 10.649187 12.035366 12.863333 12.395629 39 H 8.171911 8.212953 9.498117 10.629517 10.606115 40 H 5.914420 6.148794 7.488480 8.494823 8.333464 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443708 5.226121 47 H 4.009957 4.730031 5.643923 5.965033 5.411112 48 H 2.667391 3.193275 3.931825 4.240541 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951179 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851830 8.679526 8.565705 5.249569 5.203898 37 H 9.143905 8.289909 9.273581 5.652629 6.815311 38 H 11.048048 9.038308 10.897418 7.041295 8.943658 39 H 9.463326 7.351678 9.479851 5.038526 8.087410 40 H 7.142090 6.430499 7.563340 2.781887 5.629951 41 H 3.369128 5.308145 4.159714 3.167093 4.521332 42 H 3.390762 8.069721 4.830283 6.932728 6.061384 43 H 2.135737 8.075737 4.155200 6.558952 4.571774 44 H 2.797205 5.152399 2.705773 3.635794 2.575764 45 H 4.102272 4.582243 3.800278 2.549821 3.015031 46 H 4.249162 7.395449 6.230513 2.672559 3.062344 47 H 4.431903 8.581356 6.845223 3.908535 2.517635 48 H 3.069274 7.893232 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298281 4.957898 4.302202 0.000000 40 H 4.757946 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819075 10.110476 7.368310 5.462769 42 H 11.093417 12.250859 13.935306 11.606008 9.513814 43 H 9.719744 11.166009 13.144037 11.567553 9.251551 44 H 6.045247 7.113567 9.073855 8.325054 6.127952 45 H 4.822889 5.519182 7.348690 6.698160 4.618181 46 H 5.815416 6.883757 8.458294 6.373344 4.036082 47 H 5.374411 6.967083 8.861964 7.529209 5.141355 48 H 6.704213 8.114517 9.926688 8.087057 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518985 0.000000 45 H 4.568347 7.196537 6.079198 1.773519 0.000000 46 H 3.496668 6.399376 6.061008 4.768275 4.400705 47 H 4.899463 6.879770 5.990691 4.923653 4.818291 48 H 3.557231 5.138039 4.550289 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822672662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000005 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000010 -0.000012 0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000000958 -0.000000768 2 9 0.000000017 -0.000000204 -0.000000179 3 9 0.000000952 0.000001269 0.000000542 4 8 0.000000243 0.000000347 0.000000131 5 7 -0.000000676 0.000000240 0.000000470 6 7 -0.000000631 0.000000313 0.000000763 7 7 -0.000000846 0.000000650 0.000001115 8 7 0.000000123 -0.000000324 -0.000000487 9 7 -0.000000315 -0.000000083 0.000000110 10 6 -0.000000809 0.000000729 0.000000959 11 6 -0.000000516 0.000000505 0.000000778 12 6 -0.000000445 -0.000000082 0.000000163 13 6 0.000000086 0.000000072 0.000000003 14 6 0.000000243 -0.000000259 -0.000000319 15 6 0.000000767 -0.000000100 -0.000000544 16 6 -0.000000040 -0.000000420 -0.000000527 17 6 -0.000000388 -0.000000979 -0.000000734 18 6 -0.000000166 -0.000000610 -0.000000319 19 6 -0.000000478 -0.000000057 -0.000000156 20 6 -0.000000131 -0.000000524 -0.000000350 21 6 -0.000000425 -0.000000722 -0.000000262 22 6 -0.000000302 -0.000000737 -0.000000316 23 6 -0.000000185 -0.000000320 -0.000000071 24 6 0.000000015 -0.000000054 0.000000152 25 6 0.000000160 -0.000000252 -0.000000154 26 6 0.000000291 0.000000339 0.000000094 27 6 0.000000546 0.000000700 0.000000281 28 6 0.000000711 0.000000906 0.000000377 29 6 0.000000651 0.000000760 0.000000270 30 6 0.000000407 0.000000378 0.000000096 31 6 0.000000235 0.000000166 0.000000009 32 1 -0.000000981 0.000000775 0.000001221 33 1 -0.000000578 0.000000395 0.000000693 34 1 0.000000151 0.000000133 0.000000079 35 1 0.000000178 -0.000000474 -0.000000483 36 1 -0.000000376 -0.000001251 -0.000000833 37 1 -0.000000643 -0.000000999 -0.000000526 38 1 -0.000000705 -0.000000812 -0.000000363 39 1 0.000000157 0.000000257 0.000000086 40 1 0.000000261 0.000000059 -0.000000156 41 1 0.000000597 0.000000823 0.000000365 42 1 0.000000789 0.000000927 0.000000342 43 1 0.000000352 0.000000240 0.000000007 44 1 -0.000000501 -0.000000223 0.000000105 45 1 -0.000000510 -0.000000239 0.000000121 46 1 0.000000888 0.000000048 -0.000000445 47 1 0.000000893 -0.000000359 -0.000000834 48 1 0.000000917 0.000000014 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000041 Search for a local minimum. Step number 152 out of a maximum of 270 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 152 DE= -4.91D-11 DEPred=-2.55D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.93599043D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003663 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 -0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 -0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00000 0.00000 3.11734 D3 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 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3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.681143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961546 7.975984 6.687839 2 9 0 -2.023080 10.801296 2.789505 3 9 0 2.366695 9.389068 -0.064347 4 8 0 1.086733 8.437002 4.451649 5 7 0 1.114454 11.198089 5.101790 6 7 0 2.091476 10.926258 5.993006 7 7 0 2.730178 12.591068 4.598079 8 7 0 -0.482868 7.381281 6.490168 9 7 0 3.758066 4.204081 11.986485 10 6 0 3.034014 11.786264 5.648976 11 6 0 1.514375 12.187895 4.279504 12 6 0 -0.113726 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347727 8.334930 4.370519 15 6 0 -1.352017 7.106930 3.450614 16 6 0 -1.466687 7.890380 5.802417 17 6 0 -2.180336 7.281652 8.048486 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978122 4.688832 11.273368 20 6 0 0.127342 6.443663 8.683989 21 6 0 -0.105051 6.381649 10.065760 22 6 0 0.823529 5.805788 10.917173 23 6 0 2.016626 5.283141 10.397742 24 6 0 2.264201 5.348807 9.020055 25 6 0 1.326442 5.924041 8.176589 26 6 0 0.056272 9.652058 2.717140 27 6 0 1.174321 9.306654 1.956450 28 6 0 1.280417 9.737416 0.642405 29 6 0 0.305002 10.513591 0.034952 30 6 0 -0.814913 10.866127 0.781473 31 6 0 -0.918333 10.434422 2.093899 32 1 0 3.973713 11.838132 6.182018 33 1 0 0.894701 12.578367 3.484230 34 1 0 0.938641 8.021955 5.322109 35 1 0 -2.212214 8.961743 4.133331 36 1 0 -2.730385 7.073656 8.954865 37 1 0 -1.012172 6.804258 10.485771 38 1 0 0.637353 5.764935 11.985039 39 1 0 3.188257 4.946478 8.618742 40 1 0 1.513884 5.969410 7.109672 41 1 0 1.956518 8.704844 2.401825 42 1 0 0.423452 10.832040 -0.994593 43 1 0 -1.610090 11.470821 0.359332 44 1 0 -0.937226 11.094414 4.812064 45 1 0 -0.271826 10.114800 6.132280 46 1 0 -0.462511 6.499238 3.630773 47 1 0 -2.238512 6.494170 3.634455 48 1 0 -1.357589 7.412347 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905111 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647758 4.245414 4.789462 0.000000 5 N 5.432430 3.917681 5.615125 2.836733 0.000000 6 N 5.892363 5.216091 6.255415 3.095430 1.350085 7 N 7.619831 5.391445 5.667728 4.469745 2.191958 8 N 2.556675 5.269123 7.423805 2.780964 4.364294 9 N 9.351796 12.709419 13.192519 9.045850 10.163851 10 C 7.179430 5.892447 6.231686 4.055003 2.080883 11 C 6.601071 4.081218 5.237262 3.779114 1.347518 12 C 4.085557 3.020717 5.826394 2.423343 1.443769 13 C 4.035290 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880151 2.437950 3.846398 15 C 3.718261 3.812576 5.602850 2.952739 5.054448 16 C 1.739512 4.226185 7.166575 2.939954 4.253717 17 C 1.715735 6.330048 9.535971 4.994579 5.905688 18 C 2.544208 6.351223 8.793632 4.094433 5.323416 19 C 8.192197 11.590952 12.288606 8.010117 9.161444 20 C 3.984200 7.639255 9.498604 4.775619 6.034162 21 C 4.702320 8.726740 10.852334 6.096152 7.023268 22 C 6.076496 9.955765 11.653970 6.985382 7.936008 23 C 6.767347 10.230079 11.244398 6.794672 7.990471 24 C 6.296802 9.323634 9.942865 5.638591 7.133640 25 C 4.981334 8.001724 9.000086 4.499735 6.108593 26 C 5.261454 2.376907 3.625450 2.355150 3.032575 27 C 6.423560 3.626473 2.347800 2.643858 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833945 3.618052 2.350530 4.942726 5.176543 30 C 6.917088 2.344368 3.608288 4.794485 4.743183 31 C 5.596689 1.356071 4.067210 3.683607 3.709827 32 H 7.954235 6.967474 6.899094 4.785030 3.122804 33 H 6.805562 3.486269 4.993074 4.257191 2.137746 34 H 4.132649 4.786502 5.737791 0.975652 3.188617 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239285 10.615438 6.058718 6.829343 37 H 4.426882 8.731022 11.375542 6.594080 7.267430 38 H 6.775038 10.816685 12.700892 8.005864 8.782136 39 H 7.122245 9.768159 9.788135 5.827935 7.466743 40 H 4.922779 7.383838 7.992990 3.651925 5.615177 41 H 6.564183 4.514709 2.591989 2.242775 3.770298 42 H 8.867639 4.506202 2.593014 5.986459 6.146328 43 H 7.354612 2.554323 4.508660 5.764023 5.476169 44 H 4.164254 2.314247 6.132167 3.359784 2.074628 45 H 3.481059 3.835663 6.773969 2.735911 2.038921 46 H 4.215638 4.653043 5.478087 2.613221 5.170098 47 H 3.470116 4.394506 6.577955 3.936960 5.960059 48 H 4.611242 3.475406 4.884449 3.350816 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409227 6.406680 0.000000 9 N 9.158984 11.224378 7.634764 0.000000 10 C 1.321493 1.358091 5.699118 9.908470 0.000000 11 C 2.204736 1.319930 5.655047 11.321351 2.084722 12 C 2.427757 3.601762 3.378379 10.062886 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294138 14 C 4.601692 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932299 3.173259 10.363425 6.779840 16 C 4.681176 6.415651 1.303872 8.895479 5.954642 17 C 5.979677 8.013012 2.306443 7.761695 7.296481 18 C 5.196122 7.335221 1.378391 6.864398 6.497904 19 C 8.220331 10.347284 6.488970 1.162684 9.055962 20 C 5.585058 7.826877 2.462587 5.394846 6.797310 21 C 6.485794 8.745910 3.731872 4.832666 7.653207 22 C 7.216254 9.466059 4.877215 3.510043 8.270806 23 C 7.159055 9.356871 5.091051 2.592506 8.116431 24 C 6.348293 8.498315 4.251784 3.513081 7.307368 25 C 5.511396 7.695808 2.870743 4.835945 6.608349 26 C 4.061642 4.396076 4.436535 11.371213 4.692274 27 C 4.445006 4.492914 5.196917 11.546151 4.820962 28 C 5.540767 5.088467 6.546517 12.862531 5.686707 29 C 6.233795 5.569517 7.218166 13.948933 6.370594 30 C 5.967477 5.487219 6.696536 13.814749 6.273235 31 C 4.950140 4.922771 5.370147 12.591629 5.485170 32 H 2.100013 2.149920 6.310277 9.592553 1.081600 33 H 3.233526 2.147043 6.159794 12.272565 3.144870 34 H 3.195951 4.960909 1.948208 8.181640 4.320584 35 H 5.083253 6.149409 3.323128 10.952243 6.148009 36 H 6.845837 8.901750 3.349730 7.715256 8.146525 37 H 6.841670 9.064065 4.071604 5.636332 8.036578 38 H 8.041031 10.273421 5.836187 3.489286 9.063447 39 H 6.622325 8.649585 4.892469 3.495358 7.458282 40 H 5.113795 7.185668 2.522733 5.651199 6.187100 41 H 4.224864 4.530433 4.941353 10.740957 4.604360 42 H 7.184547 6.300249 8.291610 14.951852 7.201568 43 H 6.762870 6.169267 7.455341 14.724581 7.046101 44 H 3.255139 3.966814 4.099979 10.999762 4.117016 45 H 2.502610 4.183025 2.764914 9.243827 3.735766 46 H 5.630409 6.945455 2.992416 9.638410 6.652178 47 H 6.629853 7.923926 3.467613 10.533748 7.737188 48 H 6.094501 6.953718 4.181360 11.328544 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969351 2.523792 1.504031 2.481516 17 C 7.206063 4.787678 4.820746 3.915364 4.675154 18 C 6.660399 4.388096 4.276857 3.672041 4.348345 19 C 10.358215 8.983889 8.944998 8.925039 9.262439 20 C 7.370179 5.371400 5.292237 4.935458 5.478744 21 C 8.355584 6.411036 6.535312 6.147790 6.770606 22 C 9.234024 7.494108 7.604126 7.346400 7.885142 23 C 9.239086 7.691987 7.643406 7.547165 7.933256 24 C 8.355129 6.849556 6.613112 6.601601 6.869257 25 C 7.379597 5.649131 5.356463 5.239249 5.559515 26 C 3.316249 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623908 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662103 29 C 4.720392 5.084928 4.352898 5.125936 5.100765 30 C 4.405550 4.397897 3.851229 4.424036 4.641590 31 C 3.710741 3.113915 2.564684 3.126539 3.619526 32 H 3.128935 4.453168 5.221418 6.623570 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332845 2.645477 1.924005 2.496188 3.096268 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126034 5.746068 5.880036 4.951644 5.674309 37 H 8.595623 6.557720 6.822865 6.312833 7.049860 38 H 10.069699 8.353887 8.565199 8.278063 8.865379 39 H 8.606334 7.310210 6.957042 7.078429 7.210491 40 H 6.832232 5.163125 4.640645 4.613833 4.784981 41 H 3.981558 3.819016 2.722644 3.864017 3.820954 42 H 5.553787 6.132875 5.436723 6.177140 6.065361 43 H 5.064012 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171981 46 H 6.057206 4.220067 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613038 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030876 2.503319 3.718857 1.402549 22 C 5.979242 4.408032 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720729 1.401893 26 C 3.865469 6.248559 5.763372 10.314061 6.775111 27 C 4.875677 7.243429 6.564561 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579040 8.991055 8.560669 12.937364 9.560425 30 C 5.872798 8.217196 7.969605 12.752487 9.104712 31 C 4.530557 6.854905 6.616138 11.508988 7.774888 32 H 6.732518 7.881468 6.995814 8.833206 7.081999 33 H 5.738237 7.638290 7.222408 11.280783 8.078423 34 H 2.456341 4.208230 3.193650 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829083 2.744607 2.729523 4.584516 2.162161 38 H 6.867992 5.073091 4.649780 2.672765 3.408477 39 H 6.186013 5.882179 4.633841 2.675365 3.408082 40 H 3.779265 4.031205 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057944 9.637376 13.955938 10.631109 43 H 6.516693 8.774817 8.669026 13.644165 9.878810 44 H 3.395138 5.153339 5.022537 9.905043 6.144476 45 H 2.546477 3.916757 3.536375 8.150710 4.488630 46 H 2.767613 4.804090 4.193183 8.574659 5.087829 47 H 2.691686 4.484102 4.393338 9.424728 5.576522 48 H 3.436137 5.708159 5.405108 10.243386 6.527920 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045111 9.089720 9.051081 7.944787 6.731792 27 C 8.715122 9.626717 9.389012 8.169878 7.082044 28 C 10.098530 11.010781 10.749380 9.508561 8.444399 29 C 10.856252 11.868235 11.733486 10.547300 9.401785 30 C 10.335009 11.446568 11.474317 10.382484 9.148625 31 C 8.979809 10.114766 10.203112 9.163167 7.898207 32 H 7.841745 8.290628 8.035572 7.286166 6.779589 33 H 9.094798 10.055920 10.113144 9.208008 8.153814 34 H 5.126609 6.019085 5.867300 4.751593 3.563662 35 H 6.803729 8.074422 8.405834 7.547958 6.172330 36 H 2.933486 4.253051 5.274651 5.284434 4.287794 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269414 9.066385 8.697491 7.426885 6.440323 42 H 11.933847 12.934969 12.771600 11.564920 10.440997 43 H 11.062529 12.226328 12.337347 11.291470 10.024943 44 H 7.106616 8.266932 8.584633 7.808221 6.570919 45 H 5.425541 6.531660 6.839306 6.122529 4.929109 46 H 6.445980 7.431446 7.308685 6.148398 4.918907 47 H 6.776872 7.930191 8.081759 7.112732 5.802148 48 H 7.834088 8.936216 8.936422 7.821865 6.539983 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508008 7.280129 7.282967 33 H 3.139215 3.621658 4.036800 4.063074 3.627595 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302248 8.319304 9.606203 10.030532 9.211742 37 H 8.342851 9.153800 10.523841 11.167530 10.521933 38 H 10.066843 10.649165 12.035343 12.863311 12.395608 39 H 8.171947 8.212990 9.498152 10.629551 10.606148 40 H 5.914462 6.148837 7.488519 8.494859 8.333500 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655703 4.738559 5.443716 5.226128 47 H 4.009957 4.730031 5.643923 5.965034 5.411113 48 H 2.667391 3.193272 3.931824 4.240543 3.853232 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951193 4.913310 0.000000 35 H 2.828816 7.122951 4.811884 3.496324 0.000000 36 H 7.851824 8.679506 8.565683 5.249565 5.203899 37 H 9.143873 8.289826 9.273514 5.652598 6.815301 38 H 11.048028 9.038256 10.897377 7.041274 8.943653 39 H 9.463360 7.351833 9.479944 5.038563 8.087419 40 H 7.142128 6.430645 7.563433 2.781946 5.629961 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069716 4.830278 6.932728 6.061382 43 H 2.135737 8.075732 4.155193 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635797 2.575764 45 H 4.102274 4.582242 3.800278 2.549824 3.015037 46 H 4.249168 7.395453 6.230514 2.672548 3.062344 47 H 4.431904 8.581360 6.845220 3.908529 2.517634 48 H 3.069278 7.893231 5.738728 3.764914 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.715544 2.459457 0.000000 39 H 6.298269 4.957898 4.302202 0.000000 40 H 4.757932 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819043 10.110453 7.368348 5.462815 42 H 11.093414 12.250828 13.935284 11.606041 9.513848 43 H 9.719738 11.165978 13.144017 11.567585 9.251584 44 H 6.045222 7.113508 9.073820 8.325114 6.128018 45 H 4.822868 5.519120 7.348654 6.698225 4.618258 46 H 5.815424 6.883760 8.458289 6.373304 4.036036 47 H 5.374430 6.967107 8.861976 7.529162 5.141301 48 H 6.704223 8.114520 9.926684 8.087028 5.700424 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496672 6.399384 6.061015 4.768274 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818292 48 H 3.557225 5.138041 4.550295 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819880089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000013 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1982 116. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1365 253. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000324 -0.000000961 -0.000000696 2 9 -0.000000009 -0.000000190 -0.000000151 3 9 0.000000951 0.000001261 0.000000554 4 8 0.000000252 0.000000298 0.000000196 5 7 -0.000000513 0.000000158 0.000000708 6 7 -0.000000841 0.000000430 0.000000543 7 7 -0.000000616 0.000000759 0.000001124 8 7 0.000000045 -0.000000335 -0.000000247 9 7 -0.000000289 -0.000000095 0.000000136 10 6 -0.000000811 0.000000603 0.000001042 11 6 -0.000000878 0.000000298 0.000000751 12 6 -0.000000233 0.000000066 0.000000171 13 6 0.000000031 0.000000035 0.000000043 14 6 0.000000337 -0.000000153 -0.000000505 15 6 0.000000744 -0.000000157 -0.000000569 16 6 0.000000297 -0.000000621 -0.000000307 17 6 -0.000000129 -0.000001010 -0.000000709 18 6 -0.000000117 -0.000000586 -0.000000583 19 6 -0.000000322 -0.000000153 -0.000000027 20 6 -0.000000241 -0.000000477 -0.000000320 21 6 -0.000000428 -0.000000777 -0.000000409 22 6 -0.000000578 -0.000000614 -0.000000301 23 6 -0.000000184 -0.000000323 -0.000000006 24 6 0.000000074 -0.000000033 -0.000000032 25 6 -0.000000016 -0.000000064 -0.000000238 26 6 0.000000303 0.000000298 0.000000095 27 6 0.000000536 0.000000685 0.000000315 28 6 0.000000707 0.000000935 0.000000318 29 6 0.000000665 0.000000731 0.000000281 30 6 0.000000398 0.000000380 0.000000103 31 6 0.000000245 0.000000179 -0.000000037 32 1 -0.000000940 0.000000780 0.000001236 33 1 -0.000000588 0.000000468 0.000000642 34 1 0.000000146 0.000000186 0.000000016 35 1 0.000000149 -0.000000413 -0.000000471 36 1 -0.000000389 -0.000001212 -0.000000877 37 1 -0.000000612 -0.000001085 -0.000000545 38 1 -0.000000703 -0.000000865 -0.000000343 39 1 0.000000235 0.000000270 0.000000077 40 1 0.000000291 0.000000067 -0.000000075 41 1 0.000000597 0.000000819 0.000000365 42 1 0.000000792 0.000000932 0.000000340 43 1 0.000000353 0.000000247 0.000000012 44 1 -0.000000503 -0.000000222 0.000000093 45 1 -0.000000545 -0.000000264 0.000000055 46 1 0.000000886 0.000000070 -0.000000440 47 1 0.000000867 -0.000000370 -0.000000815 48 1 0.000000909 0.000000025 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000048 Search for a local minimum. Step number 153 out of a maximum of 270 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 153 DE= 1.68D-11 DEPred=-1.68D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.85715319D-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= 2.47670438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004556 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.529918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687832 2 9 0 -2.023073 10.801314 2.789515 3 9 0 2.366675 9.389047 -0.064359 4 8 0 1.086725 8.436990 4.451642 5 7 0 1.114476 11.198073 5.101789 6 7 0 2.091497 10.926227 5.993001 7 7 0 2.730216 12.591032 4.598075 8 7 0 -0.482873 7.381293 6.490173 9 7 0 3.758083 4.204131 11.986495 10 6 0 3.034045 11.786221 5.648969 11 6 0 1.514407 12.187874 4.279504 12 6 0 -0.113713 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347736 8.334940 4.370522 15 6 0 -1.352043 7.106943 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180350 7.281624 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978135 4.688872 11.273376 20 6 0 0.127338 6.443668 8.683990 21 6 0 -0.105089 6.381585 10.065753 22 6 0 0.823496 5.805736 10.917167 23 6 0 2.016633 5.283169 10.397748 24 6 0 2.264241 5.348901 9.020070 25 6 0 1.326477 5.924123 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306643 1.956443 28 6 0 1.280403 9.737405 0.642398 29 6 0 0.304993 10.513589 0.034950 30 6 0 -0.814915 10.866135 0.781477 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973747 11.838075 6.182009 33 1 0 0.894735 12.578357 3.484233 34 1 0 0.938634 8.021951 5.322106 35 1 0 -2.212219 8.961762 4.133342 36 1 0 -2.730402 7.073617 8.954851 37 1 0 -1.012243 6.804130 10.485757 38 1 0 0.637292 5.764830 11.985027 39 1 0 3.188328 4.946635 8.618765 40 1 0 1.513945 5.969543 7.109692 41 1 0 1.956502 8.704825 2.401814 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470838 0.359341 44 1 0 -0.937206 11.094422 4.812066 45 1 0 -0.271816 10.114799 6.132280 46 1 0 -0.462541 6.499244 3.630763 47 1 0 -2.238541 6.494190 3.634459 48 1 0 -1.357622 7.412364 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432461 3.917683 5.615128 2.836731 0.000000 6 N 5.892391 5.216092 6.255418 3.095425 1.350085 7 N 7.619863 5.391450 5.667730 4.469739 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364280 9 N 9.351798 12.709408 13.192515 9.045843 10.163812 10 C 7.179459 5.892450 6.231689 4.054997 2.080883 11 C 6.601104 4.081222 5.237264 3.779111 1.347518 12 C 4.085588 3.020716 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718241 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994585 5.905710 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192199 11.590942 12.288603 8.010111 9.161408 20 C 3.984201 7.639253 9.498605 4.775618 6.034151 21 C 4.702319 8.726758 10.852354 6.096175 7.023306 22 C 6.076496 9.955777 11.653988 6.985399 7.936031 23 C 6.767349 10.230072 11.244396 6.794667 7.990442 24 C 6.296806 9.323609 9.942842 5.638561 7.133561 25 C 4.981338 8.001699 9.000063 4.499701 6.108516 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917097 2.344368 3.608288 4.794485 4.743187 31 C 5.596700 1.356071 4.067210 3.683607 3.709830 32 H 7.954263 6.967477 6.899096 4.785023 3.122805 33 H 6.805596 3.486276 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829371 37 H 4.426879 8.731060 11.375580 6.594122 7.267515 38 H 6.775035 10.816707 12.700921 8.005892 8.782186 39 H 7.122249 9.768118 9.788094 5.827884 7.466623 40 H 4.922786 7.383796 7.992944 3.651855 5.615049 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354622 2.554323 4.508660 5.764023 5.476173 44 H 4.164292 2.314246 6.132165 3.359784 2.074627 45 H 3.481093 3.835660 6.773971 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170096 47 H 3.470083 4.394506 6.577953 3.936960 5.960058 48 H 4.611224 3.475400 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406664 0.000000 9 N 9.158933 11.224320 7.634765 0.000000 10 C 1.321493 1.358091 5.699098 9.908408 0.000000 11 C 2.204736 1.319930 5.655033 11.321306 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467303 13 C 3.305711 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363446 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979698 8.013035 2.306442 7.761697 7.296502 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220285 10.347233 6.488971 1.162684 9.055906 20 C 5.585041 7.826861 2.462587 5.394847 6.797292 21 C 6.485836 8.745952 3.731877 4.832666 7.653249 22 C 7.216278 9.466083 4.877219 3.510043 8.270830 23 C 7.159016 9.356830 5.091051 2.592506 8.116386 24 C 6.348193 8.498213 4.251780 3.513082 7.307257 25 C 5.511299 7.695713 2.870737 4.835946 6.608246 26 C 4.061642 4.396077 4.436533 11.371205 4.692275 27 C 4.445007 4.492914 5.196915 11.546145 4.820962 28 C 5.540769 5.088470 6.546516 12.862526 5.686710 29 C 6.233798 5.569523 7.218165 13.948926 6.370599 30 C 5.967480 5.487225 6.696535 13.814740 6.273239 31 C 4.950142 4.922775 5.370145 12.591620 5.485174 32 H 2.100013 2.149920 6.310256 9.592481 1.081600 33 H 3.233526 2.147043 6.159785 12.272526 3.144870 34 H 3.195937 4.960895 1.948205 8.181633 4.320569 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845865 8.901781 3.349730 7.715262 8.146554 37 H 6.841765 9.064161 4.071615 5.636331 8.036678 38 H 8.041088 10.273481 5.836192 3.489286 9.063509 39 H 6.622175 8.649429 4.892462 3.495360 7.458112 40 H 5.113637 7.185516 2.522722 5.651199 6.186934 41 H 4.224864 4.530430 4.941352 10.740952 4.604359 42 H 7.184551 6.300256 8.291609 14.951846 7.201573 43 H 6.762874 6.169274 7.455340 14.724572 7.046106 44 H 3.255140 3.966814 4.099974 10.999740 4.117017 45 H 2.502611 4.183026 2.764902 9.243804 3.735768 46 H 5.630405 6.945449 2.992432 9.638438 6.652172 47 H 6.629850 7.923925 3.467625 10.533774 7.737184 48 H 6.094501 6.953718 4.181371 11.328567 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206086 4.787700 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358175 8.983868 8.944990 8.925041 9.262458 20 C 7.370168 5.371395 5.292236 4.935459 5.478754 21 C 8.355623 6.411070 6.535334 6.147798 6.770607 22 C 9.234047 7.494129 7.604141 7.346406 7.885147 23 C 9.239053 7.691970 7.643399 7.547168 7.933273 24 C 8.355045 6.849503 6.613083 6.601598 6.869285 25 C 7.379517 5.649076 5.356432 5.239245 5.559542 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720397 5.084929 4.352898 5.125935 5.100761 30 C 4.405556 4.397897 3.851229 4.424036 4.641586 31 C 3.710746 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880653 5.914856 34 H 4.332834 2.645472 1.924003 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126063 5.746094 5.880045 4.951643 5.674295 37 H 8.595711 6.557790 6.822908 6.312847 7.049852 38 H 10.069752 8.353928 8.565225 8.278072 8.865379 39 H 8.606205 7.310128 6.956995 7.078422 7.210527 40 H 6.832101 5.163031 4.640587 4.613824 4.785021 41 H 3.981557 3.819017 2.722644 3.864016 3.820953 42 H 5.553792 6.132875 5.436723 6.177139 6.065356 43 H 5.064019 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543671 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314054 6.775111 27 C 4.875677 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217202 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732515 7.881488 6.995809 8.833141 7.081978 33 H 5.738243 7.638315 7.222412 11.280748 8.078415 34 H 2.456342 4.208235 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584514 2.162162 38 H 6.867996 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878810 44 H 3.395146 5.153367 5.022546 9.905023 6.144474 45 H 2.546481 3.916783 3.536381 8.150689 4.488625 46 H 2.767613 4.804080 4.193190 8.574686 5.087843 47 H 2.691683 4.484082 4.393338 9.424751 5.576531 48 H 3.436137 5.708149 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944761 6.731765 27 C 8.715143 9.626733 9.389009 8.169853 7.082017 28 C 10.098550 11.010798 10.749377 9.508537 8.444375 29 C 10.856271 11.868251 11.733482 10.547276 9.401762 30 C 10.335028 11.446582 11.474312 10.382460 9.148601 31 C 8.979828 10.114780 10.203106 9.163142 7.898182 32 H 7.841789 8.290653 8.035518 7.286040 6.779474 33 H 9.094835 10.055942 10.113116 9.207935 8.153745 34 H 5.126630 6.019101 5.867295 4.751564 3.563628 35 H 6.803734 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697489 7.426859 6.440296 42 H 11.933866 12.934985 12.771597 11.564897 10.440975 43 H 11.062547 12.226341 12.337341 11.291447 10.024921 44 H 7.106650 8.266954 8.584618 7.808173 6.570871 45 H 5.425577 6.531682 6.839288 6.122474 4.929052 46 H 6.445984 7.431456 7.308709 6.148435 4.918943 47 H 6.776860 7.930188 8.081780 7.112773 5.802188 48 H 7.834091 8.936223 8.936440 7.821891 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665722 6.508011 7.280134 7.282972 33 H 3.139219 3.621660 4.036803 4.063080 3.627602 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342891 9.153840 10.523880 11.167568 10.521971 38 H 10.066869 10.649193 12.035371 12.863338 12.395634 39 H 8.171903 8.212946 9.498110 10.629510 10.606108 40 H 5.914411 6.148785 7.488472 8.494816 8.333457 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323266 3.655696 4.738551 5.443707 5.226120 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193273 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951176 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851832 8.679535 8.565713 5.249572 5.203898 37 H 9.143912 8.289930 9.273597 5.652637 6.815313 38 H 11.048053 9.038321 10.897427 7.041300 8.943659 39 H 9.463319 7.351641 9.479830 5.038517 8.087408 40 H 7.142082 6.430466 7.563319 2.781874 5.629949 41 H 3.369128 5.308145 4.159715 3.167093 4.521332 42 H 3.390762 8.069722 4.830284 6.932729 6.061384 43 H 2.135737 8.075738 4.155201 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249162 7.395446 6.230512 2.672559 3.062344 47 H 4.431903 8.581354 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819083 10.110482 7.368302 5.462759 42 H 11.093418 12.250866 13.935311 11.606001 9.513807 43 H 9.719745 11.166015 13.144041 11.567546 9.251544 44 H 6.045254 7.113579 9.073861 8.325039 6.127937 45 H 4.822897 5.519196 7.348697 6.698143 4.618162 46 H 5.815412 6.883755 8.458293 6.373351 4.036091 47 H 5.374405 6.967077 8.861961 7.529219 5.141367 48 H 6.704210 8.114516 9.926687 8.087062 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923654 4.818291 48 H 3.557228 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823048123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000017 -0.000017 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2930 2778. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1103 310. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000000959 -0.000000855 2 9 0.000000012 -0.000000202 -0.000000195 3 9 0.000000939 0.000001282 0.000000542 4 8 0.000000194 0.000000343 0.000000122 5 7 -0.000000538 0.000000352 0.000000384 6 7 -0.000000581 0.000000300 0.000000843 7 7 -0.000001003 0.000000711 0.000000954 8 7 0.000000002 -0.000000366 -0.000000285 9 7 -0.000000311 -0.000000101 0.000000113 10 6 -0.000000890 0.000000542 0.000001084 11 6 -0.000000513 0.000000574 0.000000751 12 6 -0.000000529 -0.000000181 0.000000205 13 6 0.000000200 0.000000193 -0.000000016 14 6 0.000000228 -0.000000345 -0.000000281 15 6 0.000000826 -0.000000133 -0.000000538 16 6 -0.000000050 -0.000000400 -0.000000602 17 6 -0.000000209 -0.000000973 -0.000000681 18 6 -0.000000088 -0.000000642 -0.000000414 19 6 -0.000000289 -0.000000161 0.000000018 20 6 -0.000000111 -0.000000517 -0.000000384 21 6 -0.000000447 -0.000000729 -0.000000425 22 6 -0.000000380 -0.000000671 -0.000000267 23 6 -0.000000283 -0.000000259 -0.000000183 24 6 -0.000000060 -0.000000014 -0.000000077 25 6 0.000000107 -0.000000206 -0.000000058 26 6 0.000000318 0.000000317 0.000000104 27 6 0.000000541 0.000000710 0.000000265 28 6 0.000000715 0.000000876 0.000000424 29 6 0.000000645 0.000000774 0.000000265 30 6 0.000000422 0.000000375 0.000000070 31 6 0.000000245 0.000000153 0.000000056 32 1 -0.000000950 0.000000798 0.000001224 33 1 -0.000000535 0.000000362 0.000000744 34 1 0.000000154 0.000000164 0.000000063 35 1 0.000000170 -0.000000450 -0.000000473 36 1 -0.000000378 -0.000001261 -0.000000809 37 1 -0.000000663 -0.000000986 -0.000000504 38 1 -0.000000697 -0.000000828 -0.000000304 39 1 0.000000178 0.000000242 0.000000113 40 1 0.000000258 0.000000044 -0.000000109 41 1 0.000000590 0.000000834 0.000000361 42 1 0.000000787 0.000000926 0.000000346 43 1 0.000000347 0.000000243 0.000000001 44 1 -0.000000463 -0.000000222 0.000000097 45 1 -0.000000511 -0.000000217 0.000000114 46 1 0.000000841 0.000000070 -0.000000468 47 1 0.000000864 -0.000000375 -0.000000828 48 1 0.000000911 0.000000014 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000041 Search for a local minimum. Step number 154 out of a maximum of 270 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 154 DE= 6.37D-12 DEPred=-2.53D-11 R=-2.52D-01 Trust test=-2.52D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.78591311D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004100 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 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D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.030026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975982 6.687839 2 9 0 -2.023079 10.801298 2.789506 3 9 0 2.366693 9.389066 -0.064348 4 8 0 1.086733 8.437001 4.451648 5 7 0 1.114456 11.198088 5.101789 6 7 0 2.091479 10.926256 5.993004 7 7 0 2.730181 12.591066 4.598077 8 7 0 -0.482868 7.381282 6.490169 9 7 0 3.758066 4.204083 11.986487 10 6 0 3.034017 11.786261 5.648973 11 6 0 1.514377 12.187893 4.279503 12 6 0 -0.113724 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334931 4.370519 15 6 0 -1.352019 7.106931 3.450614 16 6 0 -1.466687 7.890381 5.802418 17 6 0 -2.180337 7.281649 8.048485 18 6 0 -0.859623 7.036332 7.770414 19 6 0 2.978122 4.688835 11.273369 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105055 6.381642 10.065759 22 6 0 0.823525 5.805782 10.917172 23 6 0 2.016626 5.283143 10.397743 24 6 0 2.264205 5.348816 9.020057 25 6 0 1.326446 5.924049 8.176590 26 6 0 0.056272 9.652058 2.717140 27 6 0 1.174320 9.306653 1.956449 28 6 0 1.280415 9.737415 0.642404 29 6 0 0.305001 10.513590 0.034951 30 6 0 -0.814913 10.866127 0.781474 31 6 0 -0.918333 10.434423 2.093900 32 1 0 3.973717 11.838128 6.182014 33 1 0 0.894703 12.578367 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961744 4.133332 36 1 0 -2.730386 7.073653 8.954864 37 1 0 -1.012180 6.804244 10.485769 38 1 0 0.637345 5.764923 11.985038 39 1 0 3.188264 4.946494 8.618745 40 1 0 1.513891 5.969424 7.109674 41 1 0 1.956516 8.704843 2.401824 42 1 0 0.423450 10.832040 -0.994593 43 1 0 -1.610090 11.470823 0.359333 44 1 0 -0.937224 11.094415 4.812065 45 1 0 -0.271824 10.114800 6.132280 46 1 0 -0.462514 6.499238 3.630773 47 1 0 -2.238514 6.494172 3.634456 48 1 0 -1.357591 7.412348 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432433 3.917681 5.615125 2.836733 0.000000 6 N 5.892366 5.216090 6.255414 3.095429 1.350085 7 N 7.619834 5.391444 5.667727 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780964 4.364293 9 N 9.351796 12.709419 13.192520 9.045850 10.163849 10 C 7.179433 5.892446 6.231685 4.055002 2.080882 11 C 6.601074 4.081217 5.237262 3.779114 1.347518 12 C 4.085560 3.020717 5.826394 2.423343 1.443769 13 C 4.035291 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718259 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330049 9.535971 4.994580 5.905690 18 C 2.544208 6.351223 8.793632 4.094433 5.323417 19 C 8.192197 11.590951 12.288606 8.010118 9.161443 20 C 3.984200 7.639255 9.498605 4.775619 6.034162 21 C 4.702320 8.726742 10.852336 6.096155 7.023273 22 C 6.076496 9.955767 11.653973 6.985385 7.936012 23 C 6.767347 10.230079 11.244399 6.794672 7.990470 24 C 6.296803 9.323632 9.942863 5.638589 7.133633 25 C 4.981335 8.001722 9.000084 4.499732 6.108586 26 C 5.261455 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643858 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833945 3.618052 2.350530 4.942726 5.176543 30 C 6.917089 2.344368 3.608288 4.794485 4.743183 31 C 5.596690 1.356071 4.067210 3.683607 3.709827 32 H 7.954239 6.967473 6.899092 4.785029 3.122804 33 H 6.805565 3.486268 4.993075 4.257192 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188616 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058718 6.829346 37 H 4.426881 8.731026 11.375546 6.594085 7.267440 38 H 6.775037 10.816688 12.700896 8.005867 8.782143 39 H 7.122245 9.768155 9.788132 5.827930 7.466732 40 H 4.922780 7.383834 7.992985 3.651918 5.615165 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867639 4.506202 2.593014 5.986459 6.146328 43 H 7.354613 2.554323 4.508660 5.764023 5.476169 44 H 4.164257 2.314248 6.132167 3.359784 2.074628 45 H 3.481063 3.835663 6.773969 2.735911 2.038921 46 H 4.215636 4.653043 5.478086 2.613221 5.170098 47 H 3.470113 4.394506 6.577955 3.936960 5.960059 48 H 4.611240 3.475406 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409226 6.406679 0.000000 9 N 9.158982 11.224376 7.634764 0.000000 10 C 1.321493 1.358091 5.699117 9.908468 0.000000 11 C 2.204736 1.319930 5.655046 11.321350 2.084722 12 C 2.427756 3.601762 3.378379 10.062885 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294137 14 C 4.601692 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932298 3.173260 10.363426 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979680 8.013015 2.306443 7.761694 7.296484 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220329 10.347283 6.488970 1.162684 9.055960 20 C 5.585058 7.826877 2.462587 5.394846 6.797310 21 C 6.485801 8.745917 3.731872 4.832666 7.653214 22 C 7.216259 9.466065 4.877215 3.510043 8.270812 23 C 7.159054 9.356870 5.091051 2.592506 8.116430 24 C 6.348285 8.498307 4.251783 3.513082 7.307360 25 C 5.511388 7.695800 2.870743 4.835945 6.608341 26 C 4.061641 4.396075 4.436535 11.371213 4.692274 27 C 4.445005 4.492913 5.196917 11.546152 4.820961 28 C 5.540766 5.088467 6.546517 12.862531 5.686706 29 C 6.233794 5.569517 7.218166 13.948933 6.370594 30 C 5.967477 5.487218 6.696536 13.814749 6.273234 31 C 4.950140 4.922770 5.370147 12.591629 5.485170 32 H 2.100013 2.149920 6.310276 9.592551 1.081600 33 H 3.233526 2.147043 6.159794 12.272564 3.144870 34 H 3.195950 4.960908 1.948208 8.181640 4.320583 35 H 5.083253 6.149409 3.323128 10.952243 6.148009 36 H 6.845841 8.901754 3.349730 7.715256 8.146529 37 H 6.841682 9.064077 4.071605 5.636332 8.036591 38 H 8.041040 10.273431 5.836187 3.489287 9.063457 39 H 6.622311 8.649572 4.892468 3.495359 7.458267 40 H 5.113779 7.185654 2.522732 5.651199 6.187085 41 H 4.224863 4.530432 4.941353 10.740958 4.604359 42 H 7.184547 6.300249 8.291610 14.951853 7.201567 43 H 6.762870 6.169266 7.455341 14.724581 7.046100 44 H 3.255139 3.966814 4.099979 10.999761 4.117016 45 H 2.502610 4.183025 2.764913 9.243826 3.735766 46 H 5.630408 6.945454 2.992417 9.638412 6.652178 47 H 6.629853 7.923926 3.467614 10.533750 7.737187 48 H 6.094500 6.953718 4.181361 11.328546 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206065 4.787680 4.820747 3.915364 4.675153 18 C 6.660400 4.388096 4.276857 3.672041 4.348345 19 C 10.358214 8.983888 8.944998 8.925039 9.262440 20 C 7.370179 5.371399 5.292237 4.935458 5.478745 21 C 8.355590 6.411040 6.535315 6.147791 6.770606 22 C 9.234028 7.494111 7.604128 7.346400 7.885142 23 C 9.239085 7.691986 7.643406 7.547166 7.933257 24 C 8.355122 6.849551 6.613109 6.601601 6.869260 25 C 7.379590 5.649125 5.356460 5.239249 5.559517 26 C 3.316249 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662103 29 C 4.720392 5.084929 4.352898 5.125936 5.100764 30 C 4.405550 4.397897 3.851229 4.424036 4.641589 31 C 3.710741 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221418 6.623570 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332844 2.645477 1.924004 2.496188 3.096269 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126037 5.746070 5.880037 4.951644 5.674307 37 H 8.595633 6.557728 6.822870 6.312834 7.049859 38 H 10.069707 8.353892 8.565202 8.278064 8.865378 39 H 8.606322 7.310202 6.957037 7.078428 7.210495 40 H 6.832220 5.163115 4.640640 4.613832 4.784985 41 H 3.981559 3.819016 2.722644 3.864017 3.820954 42 H 5.553787 6.132876 5.436723 6.177140 6.065360 43 H 5.064012 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725676 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720729 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766154 29 C 6.579040 8.991055 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530557 6.854906 6.616138 11.508988 7.774888 32 H 6.732518 7.881471 6.995815 8.833204 7.082000 33 H 5.738238 7.638292 7.222408 11.280782 8.078423 34 H 2.456341 4.208230 3.193650 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829084 2.744606 2.729523 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672765 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057944 9.637376 13.955938 10.631109 43 H 6.516694 8.774817 8.669027 13.644165 9.878810 44 H 3.395138 5.153342 5.022538 9.905041 6.144476 45 H 2.546478 3.916760 3.536376 8.150708 4.488629 46 H 2.767613 4.804088 4.193184 8.574661 5.087830 47 H 2.691686 4.484101 4.393338 9.424729 5.576523 48 H 3.436137 5.708158 5.405108 10.243388 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045113 9.089722 9.051081 7.944785 6.731789 27 C 8.715125 9.626719 9.389013 8.169876 7.082041 28 C 10.098533 11.010783 10.749380 9.508559 8.444397 29 C 10.856254 11.868237 11.733486 10.547298 9.401783 30 C 10.335011 11.446570 11.474318 10.382482 9.148623 31 C 8.979811 10.114768 10.203112 9.163165 7.898205 32 H 7.841753 8.290635 8.035571 7.286157 6.779580 33 H 9.094803 10.055924 10.113143 9.208002 8.153808 34 H 5.126612 6.019087 5.867300 4.751590 3.563659 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933484 4.253050 5.274651 5.284434 4.287795 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269416 9.066388 8.697492 7.426883 6.440321 42 H 11.933849 12.934971 12.771601 11.564918 10.440995 43 H 11.062531 12.226330 12.337347 11.291468 10.024941 44 H 7.106619 8.266935 8.584632 7.808216 6.570914 45 H 5.425545 6.531663 6.839304 6.122524 4.929103 46 H 6.445979 7.431446 7.308687 6.148402 4.918910 47 H 6.776870 7.930190 8.081761 7.112736 5.802152 48 H 7.834088 8.936216 8.936423 7.821867 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508007 7.280128 7.282967 33 H 3.139216 3.621659 4.036801 4.063075 3.627595 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053843 4.100498 36 H 7.302248 8.319305 9.606203 10.030532 9.211743 37 H 8.342855 9.153805 10.523845 11.167534 10.521937 38 H 10.066846 10.649168 12.035347 12.863314 12.395611 39 H 8.171943 8.212986 9.498148 10.629548 10.606145 40 H 5.914457 6.148832 7.488514 8.494855 8.333496 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655703 4.738558 5.443715 5.226128 47 H 4.009957 4.730031 5.643922 5.965034 5.411113 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437306 4.951192 4.913310 0.000000 35 H 2.828816 7.122951 4.811884 3.496324 0.000000 36 H 7.851824 8.679511 8.565686 5.249566 5.203898 37 H 9.143877 8.289840 9.273524 5.652602 6.815302 38 H 11.048031 9.038267 10.897384 7.041278 8.943653 39 H 9.463357 7.351817 9.479934 5.038559 8.087418 40 H 7.142123 6.430628 7.563422 2.781939 5.629960 41 H 3.369128 5.308146 4.159716 3.167092 4.521331 42 H 3.390762 8.069715 4.830279 6.932728 6.061382 43 H 2.135737 8.075731 4.155193 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635797 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015037 46 H 4.249168 7.395452 6.230515 2.672549 3.062344 47 H 4.431904 8.581359 6.845220 3.908530 2.517634 48 H 3.069278 7.893230 5.738728 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757933 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819048 10.110456 7.368344 5.462809 42 H 11.093414 12.250832 13.935287 11.606038 9.513844 43 H 9.719738 11.165982 13.144020 11.567582 9.251581 44 H 6.045225 7.113515 9.073824 8.325106 6.128009 45 H 4.822871 5.519128 7.348659 6.698216 4.618248 46 H 5.815422 6.883759 8.458289 6.373308 4.036042 47 H 5.374428 6.967103 8.861974 7.529168 5.141307 48 H 6.704222 8.114519 9.926684 8.087031 5.700427 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496672 6.399383 6.061015 4.768275 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818293 48 H 3.557225 5.138041 4.550295 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820052645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000015 -0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2358 1320. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 -0.000000995 -0.000000676 2 9 0.000000007 -0.000000197 -0.000000150 3 9 0.000000952 0.000001259 0.000000552 4 8 0.000000279 0.000000301 0.000000178 5 7 -0.000000650 0.000000095 0.000000718 6 7 -0.000000818 0.000000427 0.000000526 7 7 -0.000000574 0.000000693 0.000001220 8 7 0.000000108 -0.000000306 -0.000000441 9 7 -0.000000351 -0.000000047 0.000000080 10 6 -0.000000763 0.000000744 0.000000952 11 6 -0.000000749 0.000000314 0.000000799 12 6 -0.000000250 0.000000060 0.000000140 13 6 -0.000000004 -0.000000013 0.000000035 14 6 0.000000310 -0.000000163 -0.000000470 15 6 0.000000714 -0.000000117 -0.000000557 16 6 0.000000230 -0.000000567 -0.000000348 17 6 -0.000000347 -0.000000973 -0.000000696 18 6 -0.000000146 -0.000000572 -0.000000526 19 6 -0.000000246 -0.000000207 0.000000039 20 6 -0.000000232 -0.000000500 -0.000000245 21 6 -0.000000445 -0.000000784 -0.000000328 22 6 -0.000000577 -0.000000630 -0.000000305 23 6 -0.000000210 -0.000000312 -0.000000011 24 6 0.000000127 -0.000000056 0.000000016 25 6 0.000000042 -0.000000079 -0.000000278 26 6 0.000000270 0.000000320 0.000000098 27 6 0.000000550 0.000000681 0.000000300 28 6 0.000000720 0.000000935 0.000000313 29 6 0.000000655 0.000000739 0.000000280 30 6 0.000000397 0.000000379 0.000000109 31 6 0.000000224 0.000000189 -0.000000040 32 1 -0.000000977 0.000000772 0.000001220 33 1 -0.000000620 0.000000471 0.000000617 34 1 0.000000158 0.000000162 0.000000057 35 1 0.000000174 -0.000000421 -0.000000471 36 1 -0.000000379 -0.000001216 -0.000000880 37 1 -0.000000603 -0.000001080 -0.000000546 38 1 -0.000000696 -0.000000859 -0.000000343 39 1 0.000000247 0.000000261 0.000000073 40 1 0.000000296 0.000000072 -0.000000135 41 1 0.000000606 0.000000813 0.000000371 42 1 0.000000794 0.000000931 0.000000339 43 1 0.000000358 0.000000244 0.000000014 44 1 -0.000000525 -0.000000210 0.000000088 45 1 -0.000000547 -0.000000271 0.000000085 46 1 0.000000907 0.000000055 -0.000000437 47 1 0.000000887 -0.000000360 -0.000000820 48 1 0.000000911 0.000000022 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000048 Search for a local minimum. Step number 155 out of a maximum of 270 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 155 DE= -4.09D-12 DEPred=-2.03D-11 R= 2.02D-01 Trust test= 2.02D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.78800159D-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= 2.47670436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004560 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 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0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.503109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975955 6.687831 2 9 0 -2.023072 10.801317 2.789516 3 9 0 2.366672 9.389045 -0.064360 4 8 0 1.086724 8.436989 4.451641 5 7 0 1.114478 11.198071 5.101789 6 7 0 2.091499 10.926224 5.993001 7 7 0 2.730220 12.591027 4.598076 8 7 0 -0.482873 7.381295 6.490173 9 7 0 3.758086 4.204137 11.986496 10 6 0 3.034049 11.786216 5.648970 11 6 0 1.514410 12.187872 4.279504 12 6 0 -0.113712 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347737 8.334941 4.370522 15 6 0 -1.352046 7.106944 3.450612 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180352 7.281621 8.048476 18 6 0 -0.859632 7.036327 7.770412 19 6 0 2.978137 4.688877 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105092 6.381579 10.065752 22 6 0 0.823493 5.805732 10.917167 23 6 0 2.016634 5.283172 10.397749 24 6 0 2.264245 5.348911 9.020071 25 6 0 1.326480 5.924131 8.176603 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174308 9.306641 1.956442 28 6 0 1.280402 9.737403 0.642397 29 6 0 0.304992 10.513589 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973750 11.838069 6.182009 33 1 0 0.894740 12.578356 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961764 4.133343 36 1 0 -2.730404 7.073613 8.954849 37 1 0 -1.012250 6.804118 10.485756 38 1 0 0.637287 5.764820 11.985025 39 1 0 3.188335 4.946650 8.618767 40 1 0 1.513951 5.969556 7.109694 41 1 0 1.956500 8.704823 2.401813 42 1 0 0.423440 10.832039 -0.994595 43 1 0 -1.610088 11.470840 0.359342 44 1 0 -0.937204 11.094423 4.812066 45 1 0 -0.271815 10.114798 6.132280 46 1 0 -0.462544 6.499244 3.630762 47 1 0 -2.238545 6.494192 3.634459 48 1 0 -1.357625 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432464 3.917684 5.615128 2.836730 0.000000 6 N 5.892394 5.216092 6.255419 3.095425 1.350085 7 N 7.619866 5.391451 5.667730 4.469738 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364278 9 N 9.351799 12.709407 13.192514 9.045841 10.163806 10 C 7.179462 5.892451 6.231690 4.054996 2.080883 11 C 6.601107 4.081223 5.237264 3.779110 1.347518 12 C 4.085592 3.020716 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718239 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535972 4.994585 5.905713 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590941 12.288602 8.010110 9.161404 20 C 3.984201 7.639253 9.498605 4.775618 6.034149 21 C 4.702319 8.726760 10.852356 6.096177 7.023309 22 C 6.076496 9.955778 11.653989 6.985401 7.936032 23 C 6.767349 10.230071 11.244396 6.794666 7.990438 24 C 6.296806 9.323606 9.942840 5.638558 7.133552 25 C 4.981338 8.001696 9.000061 4.499697 6.108507 26 C 5.261464 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592380 4.081050 1.341955 4.029755 4.695451 29 C 7.833951 3.618052 2.350530 4.942726 5.176548 30 C 6.917098 2.344368 3.608288 4.794485 4.743188 31 C 5.596701 1.356071 4.067210 3.683607 3.709831 32 H 7.954266 6.967477 6.899098 4.785022 3.122805 33 H 6.805600 3.486277 4.993076 4.257189 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188605 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239298 10.615439 6.058725 6.829374 37 H 4.426879 8.731064 11.375584 6.594126 7.267523 38 H 6.775035 10.816709 12.700924 8.005895 8.782190 39 H 7.122250 9.768114 9.788090 5.827879 7.466611 40 H 4.922787 7.383792 7.992940 3.651847 5.615036 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146333 43 H 7.354623 2.554323 4.508660 5.764023 5.476173 44 H 4.164297 2.314245 6.132164 3.359784 2.074628 45 H 3.481096 3.835659 6.773971 2.735913 2.038921 46 H 4.215618 4.653038 5.478078 2.613222 5.170096 47 H 3.470080 4.394505 6.577952 3.936961 5.960058 48 H 4.611222 3.475400 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406662 0.000000 9 N 9.158927 11.224312 7.634765 0.000000 10 C 1.321493 1.358091 5.699096 9.908400 0.000000 11 C 2.204736 1.319930 5.655032 11.321300 2.084722 12 C 2.427756 3.601762 3.378369 10.062860 3.467303 13 C 3.305711 4.411514 2.978560 10.030034 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722392 15 C 5.736605 6.932297 3.173273 10.363448 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979700 8.013037 2.306442 7.761698 7.296504 18 C 5.196120 7.335220 1.378391 6.864399 6.497901 19 C 8.220279 10.347226 6.488971 1.162684 9.055899 20 C 5.585039 7.826859 2.462587 5.394848 6.797289 21 C 6.485838 8.745954 3.731878 4.832666 7.653252 22 C 7.216279 9.466084 4.877219 3.510043 8.270831 23 C 7.159011 9.356824 5.091051 2.592506 8.116379 24 C 6.348181 8.498201 4.251779 3.513082 7.307244 25 C 5.511288 7.695703 2.870737 4.835946 6.608234 26 C 4.061643 4.396078 4.436532 11.371204 4.692276 27 C 4.445008 4.492915 5.196915 11.546144 4.820963 28 C 5.540770 5.088471 6.546516 12.862525 5.686711 29 C 6.233799 5.569524 7.218165 13.948925 6.370600 30 C 5.967481 5.487227 6.696534 13.814739 6.273241 31 C 4.950142 4.922776 5.370145 12.591619 5.485174 32 H 2.100013 2.149920 6.310253 9.592471 1.081600 33 H 3.233526 2.147043 6.159783 12.272520 3.144870 34 H 3.195935 4.960894 1.948205 8.181632 4.320567 35 H 5.083249 6.149410 3.323126 10.952241 6.148007 36 H 6.845868 8.901784 3.349730 7.715263 8.146557 37 H 6.841773 9.064170 4.071616 5.636330 8.036686 38 H 8.041092 10.273485 5.836193 3.489286 9.063513 39 H 6.622159 8.649412 4.892461 3.495360 7.458093 40 H 5.113621 7.185500 2.522721 5.651199 6.186917 41 H 4.224865 4.530430 4.941352 10.740952 4.604359 42 H 7.184552 6.300257 8.291609 14.951845 7.201575 43 H 6.762875 6.169276 7.455340 14.724571 7.046108 44 H 3.255140 3.966814 4.099973 10.999738 4.117017 45 H 2.502611 4.183026 2.764901 9.243802 3.735768 46 H 5.630405 6.945449 2.992434 9.638441 6.652172 47 H 6.629849 7.923925 3.467627 10.533777 7.737183 48 H 6.094500 6.953719 4.181372 11.328569 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523794 1.504031 2.481515 17 C 7.206089 4.787703 4.820756 3.915364 4.675142 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358169 8.983865 8.944988 8.925041 9.262461 20 C 7.370166 5.371394 5.292236 4.935460 5.478755 21 C 8.355626 6.411072 6.535336 6.147798 6.770607 22 C 9.234048 7.494131 7.604143 7.346407 7.885148 23 C 9.239049 7.691968 7.643398 7.547168 7.933275 24 C 8.355035 6.849497 6.613080 6.601598 6.869288 25 C 7.379508 5.649071 5.356429 5.239245 5.559545 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667925 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720398 5.084928 4.352898 5.125935 5.100760 30 C 4.405557 4.397897 3.851229 4.424036 4.641585 31 C 3.710747 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623565 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332833 2.645472 1.924003 2.496190 3.096278 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126066 5.746097 5.880046 4.951643 5.674293 37 H 8.595719 6.557797 6.822912 6.312848 7.049852 38 H 10.069756 8.353931 8.565228 8.278073 8.865379 39 H 8.606191 7.310120 6.956990 7.078421 7.210531 40 H 6.832088 5.163022 4.640581 4.613823 4.785026 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553793 6.132875 5.436723 6.177139 6.065356 43 H 5.064020 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802349 24 C 5.543671 4.943057 3.763991 2.454113 2.424421 25 C 4.159895 3.762588 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991060 8.560671 12.937357 9.560425 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530559 6.854914 6.616141 11.508979 7.774887 32 H 6.732514 7.881490 6.995808 8.833132 7.081974 33 H 5.738243 7.638317 7.222412 11.280743 8.078414 34 H 2.456342 4.208236 3.193653 7.119450 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729525 4.584514 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516696 8.774824 8.669029 13.644156 9.878810 44 H 3.395147 5.153370 5.022547 9.905021 6.144474 45 H 2.546481 3.916786 3.536382 8.150686 4.488624 46 H 2.767613 4.804079 4.193190 8.574688 5.087845 47 H 2.691683 4.484081 4.393338 9.424754 5.576532 48 H 3.436137 5.708148 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045133 9.089736 9.051075 7.944758 6.731762 27 C 8.715145 9.626735 9.389008 8.169850 7.082015 28 C 10.098552 11.010799 10.749377 9.508535 8.444372 29 C 10.856273 11.868252 11.733481 10.547274 9.401759 30 C 10.335030 11.446583 11.474312 10.382458 9.148599 31 C 8.979830 10.114781 10.203105 9.163140 7.898179 32 H 7.841791 8.290653 8.035511 7.286026 6.779462 33 H 9.094838 10.055944 10.113112 9.207927 8.153737 34 H 5.126632 6.019102 5.867294 4.751561 3.563625 35 H 6.803735 8.074426 8.405833 7.547950 6.172322 36 H 2.933475 4.253046 5.274658 5.284446 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269437 9.066404 8.697488 7.426856 6.440293 42 H 11.933868 12.934986 12.771596 11.564895 10.440972 43 H 11.062549 12.226342 12.337340 11.291444 10.024918 44 H 7.106653 8.266956 8.584617 7.808168 6.570867 45 H 5.425580 6.531684 6.839286 6.122469 4.929046 46 H 6.445984 7.431457 7.308712 6.148439 4.918947 47 H 6.776860 7.930188 8.081782 7.112778 5.802193 48 H 7.834091 8.936224 8.936442 7.821894 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508012 7.280135 7.282974 33 H 3.139219 3.621660 4.036803 4.063080 3.627603 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342895 9.153844 10.523884 11.167571 10.521975 38 H 10.066872 10.649196 12.035374 12.863340 12.395636 39 H 8.171898 8.212941 9.498105 10.629506 10.606104 40 H 5.914405 6.148780 7.488467 8.494811 8.333453 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970036 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323266 3.655695 4.738550 5.443706 5.226120 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951174 4.913302 0.000000 35 H 2.828817 7.122948 4.811889 3.496324 0.000000 36 H 7.851833 8.679537 8.565716 5.249572 5.203898 37 H 9.143915 8.289939 9.273605 5.652640 6.815315 38 H 11.048055 9.038325 10.897431 7.041302 8.943660 39 H 9.463314 7.351620 9.479817 5.038512 8.087407 40 H 7.142078 6.430447 7.563307 2.781867 5.629948 41 H 3.369128 5.308146 4.159715 3.167093 4.521332 42 H 3.390762 8.069724 4.830285 6.932729 6.061384 43 H 2.135737 8.075739 4.155202 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015030 46 H 4.249162 7.395446 6.230512 2.672560 3.062344 47 H 4.431902 8.581354 6.845223 3.908537 2.517635 48 H 3.069273 7.893230 5.738730 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819087 10.110485 7.368297 5.462754 42 H 11.093418 12.250869 13.935314 11.605997 9.513803 43 H 9.719746 11.166019 13.144043 11.567542 9.251540 44 H 6.045257 7.113586 9.073865 8.325032 6.127929 45 H 4.822900 5.519203 7.348701 6.698135 4.618153 46 H 5.815410 6.883754 8.458293 6.373356 4.036096 47 H 5.374403 6.967074 8.861961 7.529226 5.141374 48 H 6.704208 8.114516 9.926688 8.087065 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518984 0.000000 45 H 4.568348 7.196538 6.079197 1.773519 0.000000 46 H 3.496665 6.399375 6.061007 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818290 48 H 3.557228 5.138037 4.550289 4.421018 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823365268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000015 -0.000017 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2460 2213. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 -0.000000951 -0.000000856 2 9 -0.000000001 -0.000000197 -0.000000202 3 9 0.000000935 0.000001285 0.000000544 4 8 0.000000179 0.000000354 0.000000102 5 7 -0.000000452 0.000000393 0.000000352 6 7 -0.000000582 0.000000278 0.000000897 7 7 -0.000001065 0.000000721 0.000000902 8 7 0.000000033 -0.000000390 -0.000000176 9 7 -0.000000277 -0.000000124 0.000000144 10 6 -0.000000921 0.000000479 0.000001115 11 6 -0.000000558 0.000000607 0.000000719 12 6 -0.000000532 -0.000000181 0.000000217 13 6 0.000000241 0.000000205 -0.000000005 14 6 0.000000242 -0.000000364 -0.000000288 15 6 0.000000823 -0.000000141 -0.000000545 16 6 -0.000000078 -0.000000412 -0.000000575 17 6 -0.000000119 -0.000000975 -0.000000706 18 6 -0.000000099 -0.000000659 -0.000000429 19 6 -0.000000335 -0.000000133 -0.000000023 20 6 -0.000000110 -0.000000503 -0.000000413 21 6 -0.000000438 -0.000000726 -0.000000464 22 6 -0.000000374 -0.000000669 -0.000000268 23 6 -0.000000292 -0.000000252 -0.000000189 24 6 -0.000000079 -0.000000003 -0.000000095 25 6 0.000000087 -0.000000204 -0.000000037 26 6 0.000000335 0.000000311 0.000000111 27 6 0.000000541 0.000000711 0.000000266 28 6 0.000000710 0.000000875 0.000000427 29 6 0.000000645 0.000000775 0.000000269 30 6 0.000000429 0.000000375 0.000000060 31 6 0.000000253 0.000000150 0.000000054 32 1 -0.000000929 0.000000798 0.000001238 33 1 -0.000000523 0.000000355 0.000000756 34 1 0.000000135 0.000000174 0.000000053 35 1 0.000000162 -0.000000443 -0.000000474 36 1 -0.000000373 -0.000001257 -0.000000817 37 1 -0.000000665 -0.000000987 -0.000000504 38 1 -0.000000696 -0.000000827 -0.000000309 39 1 0.000000169 0.000000240 0.000000115 40 1 0.000000254 0.000000037 -0.000000086 41 1 0.000000586 0.000000836 0.000000361 42 1 0.000000786 0.000000925 0.000000349 43 1 0.000000344 0.000000244 -0.000000001 44 1 -0.000000451 -0.000000225 0.000000103 45 1 -0.000000506 -0.000000210 0.000000109 46 1 0.000000841 0.000000073 -0.000000466 47 1 0.000000860 -0.000000380 -0.000000828 48 1 0.000000911 0.000000015 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000050 Search for a local minimum. Step number 156 out of a maximum of 270 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 156 DE= -1.59D-11 DEPred=-2.50D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.02165765D-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= 2.47670428D-03 Quartic linear search produced a step of -0.30018. Iteration 1 RMS(Cart)= 0.00001363 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.270938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975964 6.687834 2 9 0 -2.023075 10.801309 2.789512 3 9 0 2.366680 9.389052 -0.064355 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114471 11.198076 5.101789 6 7 0 2.091492 10.926233 5.993002 7 7 0 2.730207 12.591039 4.598077 8 7 0 -0.482872 7.381291 6.490172 9 7 0 3.758080 4.204119 11.986492 10 6 0 3.034038 11.786230 5.648971 11 6 0 1.514400 12.187878 4.279504 12 6 0 -0.113716 10.439112 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347735 8.334937 4.370521 15 6 0 -1.352040 7.106940 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180346 7.281632 8.048480 18 6 0 -0.859629 7.036329 7.770413 19 6 0 2.978132 4.688863 11.273374 20 6 0 0.127339 6.443667 8.683990 21 6 0 -0.105081 6.381597 10.065754 22 6 0 0.823503 5.805746 10.917168 23 6 0 2.016632 5.283163 10.397746 24 6 0 2.264234 5.348883 9.020066 25 6 0 1.326471 5.924108 8.176599 26 6 0 0.056268 9.652057 2.717139 27 6 0 1.174313 9.306645 1.956445 28 6 0 1.280407 9.737407 0.642400 29 6 0 0.304996 10.513589 0.034950 30 6 0 -0.814914 10.866133 0.781476 31 6 0 -0.918333 10.434428 2.093902 32 1 0 3.973739 11.838087 6.182011 33 1 0 0.894728 12.578359 3.484233 34 1 0 0.938635 8.021952 5.322107 35 1 0 -2.212218 8.961758 4.133340 36 1 0 -2.730397 7.073629 8.954855 37 1 0 -1.012229 6.804154 10.485760 38 1 0 0.637304 5.764849 11.985029 39 1 0 3.188314 4.946605 8.618760 40 1 0 1.513934 5.969519 7.109688 41 1 0 1.956506 8.704829 2.401817 42 1 0 0.423445 10.832039 -0.994594 43 1 0 -1.610088 11.470833 0.359338 44 1 0 -0.937210 11.094420 4.812065 45 1 0 -0.271819 10.114799 6.132280 46 1 0 -0.462536 6.499243 3.630763 47 1 0 -2.238537 6.494186 3.634459 48 1 0 -1.357618 7.412361 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647763 4.245414 4.789461 0.000000 5 N 5.432453 3.917683 5.615126 2.836731 0.000000 6 N 5.892384 5.216092 6.255416 3.095426 1.350085 7 N 7.619855 5.391450 5.667728 4.469740 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364282 9 N 9.351798 12.709411 13.192515 9.045844 10.163820 10 C 7.179452 5.892450 6.231687 4.054998 2.080882 11 C 6.601096 4.081222 5.237263 3.779112 1.347518 12 C 4.085581 3.020717 5.826394 2.423344 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718246 3.812572 5.602848 2.952741 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994583 5.905704 18 C 2.544208 6.351225 8.793632 4.094434 5.323416 19 C 8.192199 11.590944 12.288602 8.010112 9.161416 20 C 3.984201 7.639254 9.498604 4.775618 6.034152 21 C 4.702319 8.726755 10.852350 6.096170 7.023298 22 C 6.076496 9.955775 11.653983 6.985396 7.936027 23 C 6.767348 10.230074 11.244395 6.794667 7.990448 24 C 6.296805 9.323614 9.942845 5.638566 7.133576 25 C 4.981337 8.001703 9.000067 4.499707 6.108530 26 C 5.261461 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643857 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942725 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743186 31 C 5.596698 1.356071 4.067210 3.683607 3.709830 32 H 7.954256 6.967477 6.899094 4.785025 3.122804 33 H 6.805588 3.486275 4.993075 4.257190 2.137746 34 H 4.132654 4.786501 5.737791 0.975652 3.188608 35 H 2.838791 2.285957 6.226519 3.355553 4.123817 36 H 2.450925 7.239294 10.615439 6.058722 6.829363 37 H 4.426880 8.731054 11.375573 6.594114 7.267499 38 H 6.775036 10.816704 12.700915 8.005887 8.782177 39 H 7.122248 9.768126 9.788100 5.827893 7.466646 40 H 4.922784 7.383803 7.992952 3.651867 5.615072 41 H 6.564186 4.514709 2.591989 2.242775 3.770298 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476172 44 H 4.164284 2.314247 6.132164 3.359784 2.074627 45 H 3.481084 3.835661 6.773970 2.735913 2.038921 46 H 4.215625 4.653038 5.478081 2.613222 5.170097 47 H 3.470090 4.394505 6.577956 3.936961 5.960059 48 H 4.611227 3.475399 4.884451 3.350822 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406667 0.000000 9 N 9.158944 11.224332 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908421 0.000000 11 C 2.204736 1.319930 5.655036 11.321316 2.084722 12 C 2.427756 3.601762 3.378372 10.062868 3.467303 13 C 3.305712 4.411514 2.978562 10.030037 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722393 15 C 5.736607 6.932298 3.173270 10.363442 6.779838 16 C 4.681174 6.415651 1.303872 8.895479 5.954641 17 C 5.979691 8.013028 2.306442 7.761697 7.296496 18 C 5.196120 7.335220 1.378391 6.864399 6.497901 19 C 8.220294 10.347243 6.488970 1.162684 9.055918 20 C 5.585043 7.826863 2.462587 5.394847 6.797294 21 C 6.485827 8.745943 3.731876 4.832666 7.653241 22 C 7.216273 9.466079 4.877218 3.510043 8.270825 23 C 7.159024 9.356838 5.091051 2.592506 8.116395 24 C 6.348212 8.498232 4.251780 3.513082 7.307278 25 C 5.511317 7.695731 2.870738 4.835946 6.608265 26 C 4.061642 4.396077 4.436533 11.371206 4.692275 27 C 4.445006 4.492914 5.196915 11.546145 4.820962 28 C 5.540768 5.088469 6.546516 12.862526 5.686708 29 C 6.233797 5.569521 7.218165 13.948927 6.370598 30 C 5.967480 5.487224 6.696535 13.814742 6.273238 31 C 4.950142 4.922774 5.370146 12.591622 5.485173 32 H 2.100013 2.149920 6.310260 9.592496 1.081600 33 H 3.233526 2.147043 6.159786 12.272534 3.144870 34 H 3.195940 4.960898 1.948206 8.181634 4.320572 35 H 5.083250 6.149409 3.323127 10.952241 6.148006 36 H 6.845857 8.901772 3.349730 7.715260 8.146545 37 H 6.841746 9.064143 4.071613 5.636331 8.036659 38 H 8.041078 10.273470 5.836191 3.489286 9.063497 39 H 6.622204 8.649459 4.892463 3.495359 7.458145 40 H 5.113666 7.185544 2.522723 5.651199 6.186965 41 H 4.224863 4.530430 4.941352 10.740952 4.604358 42 H 7.184550 6.300254 8.291610 14.951846 7.201572 43 H 6.762873 6.169273 7.455340 14.724574 7.046105 44 H 3.255140 3.966813 4.099975 10.999746 4.117016 45 H 2.502611 4.183026 2.764905 9.243810 3.735767 46 H 5.630407 6.945451 2.992430 9.638433 6.652175 47 H 6.629851 7.923925 3.467623 10.533768 7.737185 48 H 6.094502 6.953720 4.181369 11.328563 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562527 1.534349 0.000000 16 C 5.447444 2.969355 2.523793 1.504031 2.481516 17 C 7.206079 4.787694 4.820753 3.915364 4.675146 18 C 6.660399 4.388099 4.276859 3.672042 4.348348 19 C 10.358183 8.983873 8.944991 8.925041 9.262455 20 C 7.370169 5.371395 5.292236 4.935459 5.478753 21 C 8.355616 6.411063 6.535330 6.147796 6.770607 22 C 9.234043 7.494125 7.604138 7.346405 7.885147 23 C 9.239060 7.691974 7.643400 7.547167 7.933270 24 C 8.355061 6.849513 6.613088 6.601598 6.869280 25 C 7.379532 5.649086 5.356437 5.239246 5.559537 26 C 3.316251 2.517183 1.524913 2.537657 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084928 4.352898 5.125936 5.100762 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332836 2.645473 1.924004 2.496190 3.096277 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126055 5.746087 5.880043 4.951644 5.674299 37 H 8.595694 6.557777 6.822900 6.312845 7.049855 38 H 10.069743 8.353920 8.565220 8.278071 8.865379 39 H 8.606229 7.310144 6.957003 7.078423 7.210521 40 H 6.832125 5.163048 4.640597 4.613825 4.785014 41 H 3.981557 3.819016 2.722644 3.864017 3.820955 42 H 5.553790 6.132875 5.436723 6.177140 6.065358 43 H 5.064018 5.079077 4.700319 5.098261 5.354076 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178221 2.725673 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429824 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159896 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314055 6.775110 27 C 4.875677 7.243432 6.564562 10.553807 7.385977 28 C 6.130567 8.535670 7.917332 11.890655 8.766154 29 C 6.579041 8.991058 8.560670 12.937359 9.560424 30 C 5.872799 8.217201 7.969607 12.752481 9.104711 31 C 4.530559 6.854911 6.616140 11.508982 7.774887 32 H 6.732515 7.881482 6.995809 8.833154 7.081981 33 H 5.738241 7.638308 7.222410 11.280755 8.078416 34 H 2.456342 4.208234 3.193651 7.119452 3.801505 35 H 2.118838 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938856 37 H 4.829091 2.744598 2.729524 4.584515 2.162161 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675365 3.408082 40 H 3.779260 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791640 6.922745 42 H 7.643647 10.057947 9.637377 13.955933 10.631108 43 H 6.516695 8.774822 8.669028 13.644158 9.878810 44 H 3.395145 5.153360 5.022544 9.905028 6.144475 45 H 2.546480 3.916776 3.536379 8.150694 4.488626 46 H 2.767614 4.804084 4.193190 8.574682 5.087842 47 H 2.691683 4.484087 4.393339 9.424746 5.576530 48 H 3.436137 5.708152 5.405112 10.243404 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045127 9.089732 9.051076 7.944766 6.731769 27 C 8.715139 9.626730 9.389009 8.169856 7.082021 28 C 10.098546 11.010794 10.749377 9.508541 8.444378 29 C 10.856267 11.868248 11.733482 10.547280 9.401765 30 C 10.335025 11.446579 11.474313 10.382464 9.148605 31 C 8.979824 10.114778 10.203107 9.163147 7.898186 32 H 7.841780 8.290648 8.035529 7.286064 6.779496 33 H 9.094828 10.055938 10.113121 9.207949 8.153757 34 H 5.126626 6.019097 5.867295 4.751569 3.563634 35 H 6.803733 8.074425 8.405833 7.547952 6.172323 36 H 2.933477 4.253047 5.274655 5.284443 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269430 9.066399 8.697488 7.426863 6.440300 42 H 11.933862 12.934981 12.771597 11.564900 10.440978 43 H 11.062544 12.226339 12.337342 11.291451 10.024924 44 H 7.106644 8.266951 8.584622 7.808182 6.570880 45 H 5.425571 6.531679 6.839292 6.122485 4.929063 46 H 6.445985 7.431455 7.308706 6.148430 4.918938 47 H 6.776862 7.930189 8.081776 7.112765 5.802181 48 H 7.834091 8.936222 8.936437 7.821887 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665722 6.508009 7.280132 7.282971 33 H 3.139218 3.621659 4.036802 4.063078 3.627601 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053845 4.100499 36 H 7.302253 8.319307 9.606205 10.030536 9.211748 37 H 8.342883 9.153832 10.523872 11.167561 10.521964 38 H 10.066864 10.649187 12.035365 12.863333 12.395629 39 H 8.171910 8.212953 9.498116 10.629517 10.606115 40 H 5.914419 6.148794 7.488480 8.494823 8.333464 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655698 4.738552 5.443708 5.226121 47 H 4.009957 4.730031 5.643923 5.965033 5.411112 48 H 2.667391 3.193275 3.931825 4.240541 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951180 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851830 8.679526 8.565705 5.249569 5.203898 37 H 9.143905 8.289910 9.273581 5.652629 6.815311 38 H 11.048048 9.038309 10.897418 7.041295 8.943658 39 H 9.463326 7.351678 9.479851 5.038525 8.087410 40 H 7.142090 6.430499 7.563340 2.781887 5.629951 41 H 3.369128 5.308145 4.159715 3.167093 4.521332 42 H 3.390762 8.069720 4.830283 6.932728 6.061384 43 H 2.135737 8.075737 4.155199 6.558952 4.571774 44 H 2.797205 5.152399 2.705773 3.635794 2.575764 45 H 4.102273 4.582243 3.800278 2.549821 3.015031 46 H 4.249162 7.395449 6.230513 2.672559 3.062344 47 H 4.431903 8.581356 6.845223 3.908535 2.517635 48 H 3.069274 7.893232 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316978 0.000000 38 H 4.715535 2.459455 0.000000 39 H 6.298281 4.957897 4.302202 0.000000 40 H 4.757946 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819075 10.110476 7.368309 5.462769 42 H 11.093417 12.250859 13.935306 11.606008 9.513814 43 H 9.719744 11.166009 13.144037 11.567553 9.251551 44 H 6.045246 7.113567 9.073854 8.325053 6.127952 45 H 4.822889 5.519182 7.348690 6.698159 4.618180 46 H 5.815416 6.883757 8.458294 6.373343 4.036082 47 H 5.374412 6.967083 8.861964 7.529208 5.141355 48 H 6.704213 8.114517 9.926687 8.087057 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518985 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496668 6.399376 6.061008 4.768275 4.400705 47 H 4.899463 6.879770 5.990691 4.923653 4.818291 48 H 3.557231 5.138039 4.550289 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822972679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000005 0.000005 -0.000007 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3298 3015. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 -0.000000949 -0.000000732 2 9 0.000000014 -0.000000199 -0.000000175 3 9 0.000000947 0.000001267 0.000000544 4 8 0.000000235 0.000000338 0.000000147 5 7 -0.000000612 0.000000152 0.000000584 6 7 -0.000000741 0.000000394 0.000000622 7 7 -0.000000701 0.000000707 0.000001132 8 7 0.000000081 -0.000000339 -0.000000355 9 7 -0.000000359 -0.000000051 0.000000070 10 6 -0.000000822 0.000000678 0.000000992 11 6 -0.000000643 0.000000410 0.000000821 12 6 -0.000000367 -0.000000020 0.000000183 13 6 0.000000103 0.000000079 0.000000018 14 6 0.000000260 -0.000000259 -0.000000388 15 6 0.000000788 -0.000000098 -0.000000535 16 6 0.000000119 -0.000000490 -0.000000427 17 6 -0.000000334 -0.000001010 -0.000000705 18 6 -0.000000110 -0.000000565 -0.000000529 19 6 -0.000000160 -0.000000257 0.000000121 20 6 -0.000000196 -0.000000520 -0.000000259 21 6 -0.000000434 -0.000000713 -0.000000372 22 6 -0.000000563 -0.000000626 -0.000000281 23 6 -0.000000281 -0.000000266 -0.000000086 24 6 0.000000076 -0.000000032 -0.000000086 25 6 0.000000034 -0.000000170 -0.000000228 26 6 0.000000278 0.000000328 0.000000111 27 6 0.000000561 0.000000690 0.000000275 28 6 0.000000721 0.000000905 0.000000365 29 6 0.000000646 0.000000761 0.000000270 30 6 0.000000412 0.000000380 0.000000089 31 6 0.000000221 0.000000176 0.000000001 32 1 -0.000000969 0.000000783 0.000001214 33 1 -0.000000599 0.000000428 0.000000645 34 1 0.000000144 0.000000141 0.000000064 35 1 0.000000149 -0.000000454 -0.000000491 36 1 -0.000000375 -0.000001247 -0.000000857 37 1 -0.000000615 -0.000001045 -0.000000532 38 1 -0.000000692 -0.000000854 -0.000000314 39 1 0.000000244 0.000000246 0.000000088 40 1 0.000000286 0.000000071 -0.000000122 41 1 0.000000597 0.000000818 0.000000367 42 1 0.000000790 0.000000928 0.000000341 43 1 0.000000352 0.000000244 0.000000008 44 1 -0.000000514 -0.000000222 0.000000097 45 1 -0.000000521 -0.000000243 0.000000093 46 1 0.000000882 0.000000055 -0.000000443 47 1 0.000000875 -0.000000368 -0.000000828 48 1 0.000000915 0.000000019 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000023 Search for a local minimum. Step number 157 out of a maximum of 270 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 157 DE= -2.41D-11 DEPred=-1.27D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.98481413D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000312 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.198176D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975960 6.687832 2 9 0 -2.023074 10.801313 2.789514 3 9 0 2.366677 9.389049 -0.064357 4 8 0 1.086726 8.436992 4.451643 5 7 0 1.114473 11.198075 5.101789 6 7 0 2.091494 10.926232 5.993002 7 7 0 2.730211 12.591037 4.598076 8 7 0 -0.482872 7.381292 6.490172 9 7 0 3.758081 4.204124 11.986494 10 6 0 3.034041 11.786227 5.648970 11 6 0 1.514402 12.187877 4.279503 12 6 0 -0.113714 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347735 8.334938 4.370522 15 6 0 -1.352040 7.106941 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180348 7.281627 8.048478 18 6 0 -0.859630 7.036328 7.770413 19 6 0 2.978133 4.688867 11.273375 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105084 6.381594 10.065754 22 6 0 0.823501 5.805744 10.917168 23 6 0 2.016632 5.283165 10.397748 24 6 0 2.264236 5.348888 9.020068 25 6 0 1.326472 5.924111 8.176600 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306644 1.956444 28 6 0 1.280405 9.737406 0.642399 29 6 0 0.304994 10.513590 0.034950 30 6 0 -0.814915 10.866135 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973742 11.838083 6.182010 33 1 0 0.894731 12.578358 3.484233 34 1 0 0.938635 8.021951 5.322107 35 1 0 -2.212218 8.961759 4.133340 36 1 0 -2.730400 7.073621 8.954852 37 1 0 -1.012233 6.804148 10.485759 38 1 0 0.637301 5.764845 11.985028 39 1 0 3.188318 4.946613 8.618762 40 1 0 1.513937 5.969524 7.109689 41 1 0 1.956504 8.704827 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470836 0.359340 44 1 0 -0.937208 11.094421 4.812066 45 1 0 -0.271817 10.114799 6.132280 46 1 0 -0.462537 6.499243 3.630764 47 1 0 -2.238537 6.494187 3.634458 48 1 0 -1.357617 7.412362 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432457 3.917683 5.615127 2.836731 0.000000 6 N 5.892388 5.216091 6.255418 3.095426 1.350085 7 N 7.619859 5.391449 5.667729 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364281 9 N 9.351798 12.709410 13.192516 9.045844 10.163817 10 C 7.179456 5.892449 6.231689 4.054997 2.080883 11 C 6.601100 4.081221 5.237264 3.779111 1.347518 12 C 4.085585 3.020717 5.826395 2.423344 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718244 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994584 5.905708 18 C 2.544208 6.351226 8.793633 4.094435 5.323418 19 C 8.192199 11.590944 12.288603 8.010112 9.161413 20 C 3.984201 7.639254 9.498605 4.775618 6.034152 21 C 4.702319 8.726756 10.852351 6.096172 7.023300 22 C 6.076496 9.955775 11.653985 6.985397 7.936028 23 C 6.767348 10.230073 11.244396 6.794668 7.990446 24 C 6.296805 9.323613 9.942845 5.638565 7.133572 25 C 4.981337 8.001703 9.000066 4.499706 6.108527 26 C 5.261462 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743186 31 C 5.596699 1.356071 4.067210 3.683607 3.709829 32 H 7.954260 6.967476 6.899096 4.785024 3.122804 33 H 6.805592 3.486274 4.993076 4.257189 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058724 6.829368 37 H 4.426880 8.731055 11.375575 6.594116 7.267503 38 H 6.775036 10.816704 12.700917 8.005888 8.782179 39 H 7.122249 9.768124 9.788100 5.827891 7.466640 40 H 4.922785 7.383802 7.992950 3.651864 5.615067 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867643 4.506202 2.593014 5.986459 6.146332 43 H 7.354621 2.554323 4.508660 5.764023 5.476172 44 H 4.164288 2.314246 6.132165 3.359784 2.074628 45 H 3.481089 3.835660 6.773971 2.735913 2.038921 46 H 4.215622 4.653040 5.478079 2.613221 5.170096 47 H 3.470087 4.394506 6.577953 3.936960 5.960058 48 H 4.611226 3.475402 4.884448 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406666 0.000000 9 N 9.158940 11.224328 7.634765 0.000000 10 C 1.321493 1.358091 5.699101 9.908417 0.000000 11 C 2.204736 1.319930 5.655035 11.321312 2.084722 12 C 2.427756 3.601762 3.378371 10.062866 3.467303 13 C 3.305712 4.411514 2.978561 10.030037 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722393 15 C 5.736606 6.932297 3.173270 10.363443 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979696 8.013033 2.306442 7.761697 7.296500 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220291 10.347240 6.488971 1.162684 9.055914 20 C 5.585044 7.826864 2.462587 5.394847 6.797295 21 C 6.485830 8.745946 3.731876 4.832666 7.653243 22 C 7.216274 9.466080 4.877218 3.510043 8.270827 23 C 7.159021 9.356836 5.091051 2.592506 8.116392 24 C 6.348207 8.498227 4.251780 3.513082 7.307272 25 C 5.511313 7.695727 2.870738 4.835946 6.608260 26 C 4.061642 4.396076 4.436533 11.371206 4.692275 27 C 4.445007 4.492914 5.196915 11.546146 4.820962 28 C 5.540769 5.088469 6.546516 12.862526 5.686709 29 C 6.233798 5.569522 7.218165 13.948927 6.370598 30 C 5.967480 5.487224 6.696535 13.814742 6.273238 31 C 4.950142 4.922774 5.370146 12.591621 5.485173 32 H 2.100013 2.149920 6.310259 9.592491 1.081600 33 H 3.233526 2.147043 6.159786 12.272531 3.144870 34 H 3.195939 4.960897 1.948205 8.181634 4.320571 35 H 5.083250 6.149410 3.323127 10.952241 6.148007 36 H 6.845863 8.901778 3.349730 7.715261 8.146551 37 H 6.841751 9.064148 4.071613 5.636331 8.036664 38 H 8.041080 10.273472 5.836192 3.489287 9.063500 39 H 6.622196 8.649450 4.892463 3.495360 7.458135 40 H 5.113659 7.185537 2.522724 5.651199 6.186958 41 H 4.224864 4.530431 4.941352 10.740953 4.604359 42 H 7.184550 6.300255 8.291609 14.951847 7.201572 43 H 6.762873 6.169273 7.455340 14.724574 7.046105 44 H 3.255140 3.966814 4.099974 10.999743 4.117017 45 H 2.502611 4.183026 2.764904 9.243807 3.735767 46 H 5.630405 6.945450 2.992430 9.638434 6.652173 47 H 6.629850 7.923925 3.467624 10.533771 7.737184 48 H 6.094500 6.953718 4.181369 11.328564 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206084 4.787698 4.820754 3.915364 4.675144 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358180 8.983871 8.944991 8.925041 9.262456 20 C 7.370169 5.371396 5.292236 4.935459 5.478752 21 C 8.355618 6.411065 6.535331 6.147796 6.770607 22 C 9.234044 7.494126 7.604139 7.346405 7.885147 23 C 9.239058 7.691972 7.643400 7.547168 7.933271 24 C 8.355056 6.849510 6.613087 6.601599 6.869281 25 C 7.379528 5.649084 5.356437 5.239246 5.559538 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332836 2.645473 1.924004 2.496190 3.096276 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126060 5.746091 5.880044 4.951643 5.674296 37 H 8.595698 6.557780 6.822902 6.312845 7.049854 38 H 10.069745 8.353922 8.565222 8.278071 8.865379 39 H 8.606222 7.310140 6.957002 7.078423 7.210523 40 H 6.832120 5.163044 4.640595 4.613826 4.785016 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553791 6.132876 5.436723 6.177139 6.065357 43 H 5.064017 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159896 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875676 7.243432 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917332 11.890655 8.766155 29 C 6.579041 8.991059 8.560670 12.937359 9.560425 30 C 5.872799 8.217202 7.969607 12.752481 9.104711 31 C 4.530559 6.854912 6.616140 11.508982 7.774887 32 H 6.732515 7.881486 6.995811 8.833150 7.081981 33 H 5.738242 7.638312 7.222411 11.280753 8.078416 34 H 2.456342 4.208235 3.193652 7.119452 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606811 2.938857 37 H 4.829091 2.744598 2.729524 4.584515 2.162161 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395145 5.153364 5.022545 9.905026 6.144475 45 H 2.546481 3.916780 3.536381 8.150691 4.488625 46 H 2.767613 4.804081 4.193189 8.574682 5.087841 47 H 2.691683 4.484085 4.393338 9.424748 5.576530 48 H 3.436137 5.708150 5.405111 10.243404 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045128 9.089733 9.051077 7.944765 6.731769 27 C 8.715140 9.626731 9.389009 8.169856 7.082021 28 C 10.098548 11.010795 10.749378 9.508541 8.444378 29 C 10.856268 11.868249 11.733483 10.547279 9.401765 30 C 10.335026 11.446580 11.474313 10.382464 9.148605 31 C 8.979825 10.114778 10.203107 9.163146 7.898185 32 H 7.841783 8.290649 8.035526 7.286058 6.779491 33 H 9.094830 10.055939 10.113120 9.207945 8.153754 34 H 5.126627 6.019098 5.867296 4.751568 3.563633 35 H 6.803734 8.074425 8.405833 7.547952 6.172324 36 H 2.933477 4.253047 5.274656 5.284443 4.287804 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269432 9.066400 8.697489 7.426863 6.440300 42 H 11.933863 12.934982 12.771598 11.564900 10.440978 43 H 11.062545 12.226339 12.337342 11.291450 10.024924 44 H 7.106645 8.266951 8.584620 7.808179 6.570878 45 H 5.425572 6.531679 6.839290 6.122482 4.929060 46 H 6.445983 7.431454 7.308706 6.148430 4.918938 47 H 6.776862 7.930189 8.081777 7.112768 5.802183 48 H 7.834090 8.936222 8.936438 7.821888 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280133 7.282971 33 H 3.139218 3.621659 4.036802 4.063078 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342885 9.153834 10.523874 11.167562 10.521966 38 H 10.066866 10.649189 12.035367 12.863334 12.395630 39 H 8.171909 8.212952 9.498116 10.629516 10.606114 40 H 5.914418 6.148793 7.488479 8.494822 8.333463 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443708 5.226122 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160086 0.000000 34 H 4.437306 4.951179 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851831 8.679533 8.565710 5.249571 5.203898 37 H 9.143906 8.289916 9.273585 5.652631 6.815312 38 H 11.048049 9.038312 10.897420 7.041297 8.943658 39 H 9.463325 7.351668 9.479846 5.038523 8.087410 40 H 7.142089 6.430491 7.563335 2.781884 5.629951 41 H 3.369128 5.308146 4.159715 3.167093 4.521331 42 H 3.390762 8.069721 4.830283 6.932729 6.061383 43 H 2.135737 8.075736 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015032 46 H 4.249164 7.395447 6.230512 2.672557 3.062344 47 H 4.431903 8.581355 6.845222 3.908535 2.517635 48 H 3.069275 7.893230 5.738729 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.715535 2.459455 0.000000 39 H 6.298281 4.957897 4.302202 0.000000 40 H 4.757946 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819077 10.110478 7.368308 5.462767 42 H 11.093418 12.250860 13.935307 11.606007 9.513813 43 H 9.719745 11.166010 13.144038 11.567552 9.251550 44 H 6.045250 7.113569 9.073855 8.325049 6.127948 45 H 4.822894 5.519185 7.348691 6.698154 4.618175 46 H 5.815413 6.883755 8.458292 6.373345 4.036083 47 H 5.374408 6.967081 8.861964 7.529212 5.141358 48 H 6.704211 8.114516 9.926687 8.087058 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768275 4.400704 47 H 4.899460 6.879769 5.990692 4.923654 4.818291 48 H 3.557227 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822357376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000001 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2125 322. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000134 -0.000000966 -0.000000729 2 9 0.000000002 -0.000000204 -0.000000177 3 9 0.000000936 0.000001282 0.000000559 4 8 0.000000239 0.000000339 0.000000150 5 7 -0.000000527 0.000000157 0.000000614 6 7 -0.000000766 0.000000403 0.000000626 7 7 -0.000000712 0.000000697 0.000001147 8 7 0.000000062 -0.000000338 -0.000000357 9 7 -0.000000360 -0.000000067 0.000000074 10 6 -0.000000836 0.000000638 0.000001008 11 6 -0.000000722 0.000000425 0.000000763 12 6 -0.000000306 -0.000000025 0.000000182 13 6 0.000000099 0.000000101 0.000000024 14 6 0.000000279 -0.000000261 -0.000000406 15 6 0.000000779 -0.000000137 -0.000000537 16 6 0.000000127 -0.000000558 -0.000000417 17 6 -0.000000305 -0.000000948 -0.000000675 18 6 -0.000000134 -0.000000579 -0.000000601 19 6 -0.000000317 -0.000000143 -0.000000037 20 6 -0.000000204 -0.000000501 -0.000000200 21 6 -0.000000396 -0.000000779 -0.000000318 22 6 -0.000000418 -0.000000654 -0.000000358 23 6 -0.000000284 -0.000000278 -0.000000025 24 6 0.000000053 -0.000000077 0.000000071 25 6 0.000000103 -0.000000156 -0.000000222 26 6 0.000000284 0.000000312 0.000000126 27 6 0.000000578 0.000000689 0.000000264 28 6 0.000000731 0.000000899 0.000000356 29 6 0.000000637 0.000000764 0.000000281 30 6 0.000000423 0.000000368 0.000000076 31 6 0.000000208 0.000000192 -0.000000003 32 1 -0.000000964 0.000000788 0.000001228 33 1 -0.000000604 0.000000439 0.000000636 34 1 0.000000147 0.000000160 0.000000057 35 1 0.000000155 -0.000000429 -0.000000474 36 1 -0.000000364 -0.000001233 -0.000000847 37 1 -0.000000620 -0.000001023 -0.000000547 38 1 -0.000000687 -0.000000834 -0.000000365 39 1 0.000000196 0.000000243 0.000000080 40 1 0.000000267 0.000000050 -0.000000137 41 1 0.000000603 0.000000825 0.000000375 42 1 0.000000792 0.000000928 0.000000346 43 1 0.000000352 0.000000240 0.000000009 44 1 -0.000000505 -0.000000211 0.000000081 45 1 -0.000000535 -0.000000250 0.000000097 46 1 0.000000865 0.000000066 -0.000000456 47 1 0.000000869 -0.000000371 -0.000000825 48 1 0.000000912 0.000000021 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000030 Search for a local minimum. Step number 158 out of a maximum of 270 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 158 Trust test= 0.00D+00 RLast= 8.06D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.59274818D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002305 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00000 0.00000 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00000 0.00000 -2.97332 D8 0.00297 0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D12 -3.10876 -0.00000 0.00000 -0.00000 -0.00000 -3.10876 D13 0.04087 -0.00000 0.00000 -0.00000 -0.00000 0.04086 D14 -1.58455 -0.00000 0.00000 -0.00000 -0.00000 -1.58456 D15 2.55182 -0.00000 0.00000 -0.00000 -0.00000 2.55182 D16 0.51111 -0.00000 0.00000 -0.00000 -0.00000 0.51111 D17 1.51614 0.00000 0.00000 0.00000 0.00000 1.51615 D18 -0.63066 0.00000 0.00000 0.00000 0.00000 -0.63066 D19 -2.67137 0.00000 0.00000 0.00000 0.00000 -2.67137 D20 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D21 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D24 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D25 3.13702 -0.00000 0.00000 0.00000 0.00000 3.13702 D26 -0.00730 -0.00000 0.00000 0.00000 0.00000 -0.00730 D27 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D28 0.01307 -0.00000 0.00000 -0.00000 -0.00000 0.01307 D29 3.13893 -0.00000 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.632064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975978 6.687838 2 9 0 -2.023079 10.801300 2.789505 3 9 0 2.366689 9.389062 -0.064350 4 8 0 1.086730 8.436999 4.451647 5 7 0 1.114461 11.198083 5.101790 6 7 0 2.091480 10.926246 5.993008 7 7 0 2.730194 12.591053 4.598083 8 7 0 -0.482870 7.381286 6.490169 9 7 0 3.758073 4.204096 11.986486 10 6 0 3.034024 11.786246 5.648980 11 6 0 1.514389 12.187886 4.279505 12 6 0 -0.113723 10.439115 5.102061 13 6 0 -0.055712 9.197588 4.168441 14 6 0 -1.347731 8.334933 4.370520 15 6 0 -1.352027 7.106934 3.450614 16 6 0 -1.466690 7.890382 5.802418 17 6 0 -2.180340 7.281646 8.048484 18 6 0 -0.859625 7.036332 7.770413 19 6 0 2.978127 4.688845 11.273369 20 6 0 0.127341 6.443666 8.683989 21 6 0 -0.105063 6.381626 10.065757 22 6 0 0.823518 5.805769 10.917170 23 6 0 2.016629 5.283151 10.397743 24 6 0 2.264216 5.348842 9.020059 25 6 0 1.326456 5.924072 8.176592 26 6 0 0.056270 9.652058 2.717139 27 6 0 1.174317 9.306650 1.956447 28 6 0 1.280413 9.737412 0.642402 29 6 0 0.304999 10.513588 0.034950 30 6 0 -0.814915 10.866127 0.781472 31 6 0 -0.918334 10.434424 2.093898 32 1 0 3.973722 11.838108 6.182023 33 1 0 0.894719 12.578363 3.484231 34 1 0 0.938637 8.021955 5.322109 35 1 0 -2.212217 8.961749 4.133335 36 1 0 -2.730389 7.073647 8.954862 37 1 0 -1.012197 6.804211 10.485766 38 1 0 0.637332 5.764895 11.985033 39 1 0 3.188284 4.946536 8.618748 40 1 0 1.513907 5.969461 7.109678 41 1 0 1.956513 8.704839 2.401822 42 1 0 0.423448 10.832037 -0.994595 43 1 0 -1.610091 11.470823 0.359332 44 1 0 -0.937219 11.094419 4.812060 45 1 0 -0.271827 10.114802 6.132278 46 1 0 -0.462522 6.499240 3.630770 47 1 0 -2.238523 6.494177 3.634458 48 1 0 -1.357601 7.412353 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432438 3.917685 5.615126 2.836730 0.000000 6 N 5.892367 5.216094 6.255418 3.095427 1.350085 7 N 7.619839 5.391454 5.667730 4.469740 2.191958 8 N 2.556676 5.269123 7.423805 2.780962 4.364287 9 N 9.351797 12.709417 13.192516 9.045847 10.163836 10 C 7.179434 5.892453 6.231690 4.054998 2.080883 11 C 6.601081 4.081226 5.237262 3.779111 1.347518 12 C 4.085567 3.020718 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880151 2.437950 3.846397 15 C 3.718255 3.812573 5.602850 2.952740 5.054448 16 C 1.739513 4.226187 7.166575 2.939953 4.253716 17 C 1.715735 6.330052 9.535972 4.994580 5.905692 18 C 2.544208 6.351225 8.793631 4.094433 5.323414 19 C 8.192198 11.590950 12.288603 8.010115 9.161431 20 C 3.984200 7.639255 9.498604 4.775618 6.034156 21 C 4.702320 8.726749 10.852341 6.096160 7.023280 22 C 6.076496 9.955771 11.653975 6.985388 7.936015 23 C 6.767347 10.230078 11.244396 6.794670 7.990460 24 C 6.296804 9.323626 9.942855 5.638580 7.133610 25 C 4.981336 8.001715 9.000076 4.499722 6.108563 26 C 5.261457 2.376907 3.625450 2.355150 3.032577 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695449 29 C 7.833948 3.618052 2.350530 4.942726 5.176547 30 C 6.917092 2.344368 3.608288 4.794485 4.743188 31 C 5.596693 1.356071 4.067210 3.683607 3.709831 32 H 7.954238 6.967480 6.899099 4.785025 3.122804 33 H 6.805575 3.486279 4.993072 4.257188 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188611 35 H 2.838791 2.285957 6.226519 3.355553 4.123819 36 H 2.450925 7.239289 10.615438 6.058719 6.829349 37 H 4.426881 8.731038 11.375556 6.594095 7.267460 38 H 6.775036 10.816695 12.700901 8.005874 8.782153 39 H 7.122247 9.768144 9.788118 5.827916 7.466698 40 H 4.922782 7.383822 7.992971 3.651898 5.615128 41 H 6.564185 4.514709 2.591990 2.242775 3.770297 42 H 8.867641 4.506202 2.593014 5.986459 6.146332 43 H 7.354616 2.554323 4.508660 5.764023 5.476174 44 H 4.164269 2.314247 6.132163 3.359783 2.074628 45 H 3.481067 3.835660 6.773970 2.735913 2.038921 46 H 4.215633 4.653040 5.478085 2.613222 5.170097 47 H 3.470106 4.394504 6.577956 3.936961 5.960058 48 H 4.611237 3.475402 4.884451 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406672 0.000000 9 N 9.158964 11.224352 7.634764 0.000000 10 C 1.321493 1.358091 5.699107 9.908443 0.000000 11 C 2.204736 1.319930 5.655041 11.321333 2.084722 12 C 2.427756 3.601762 3.378377 10.062881 3.467303 13 C 3.305712 4.411515 2.978564 10.030042 4.294137 14 C 4.601689 5.898797 2.479988 10.056639 5.722394 15 C 5.736606 6.932299 3.173263 10.363431 6.779838 16 C 4.681171 6.415649 1.303872 8.895479 5.954638 17 C 5.979677 8.013015 2.306443 7.761695 7.296481 18 C 5.196116 7.335216 1.378391 6.864398 6.497897 19 C 8.220312 10.347261 6.488970 1.162683 9.055936 20 C 5.585046 7.826866 2.462587 5.394847 6.797297 21 C 6.485805 8.745921 3.731874 4.832666 7.653216 22 C 7.216259 9.466063 4.877216 3.510043 8.270808 23 C 7.159038 9.356851 5.091051 2.592506 8.116409 24 C 6.348253 8.498272 4.251782 3.513082 7.307322 25 C 5.511356 7.695768 2.870741 4.835946 6.608305 26 C 4.061644 4.396079 4.436534 11.371210 4.692277 27 C 4.445008 4.492915 5.196916 11.546148 4.820964 28 C 5.540770 5.088471 6.546516 12.862528 5.686712 29 C 6.233800 5.569525 7.218166 13.948930 6.370602 30 C 5.967482 5.487228 6.696536 13.814746 6.273242 31 C 4.950144 4.922778 5.370147 12.591627 5.485176 32 H 2.100013 2.149920 6.310264 9.592520 1.081600 33 H 3.233526 2.147043 6.159791 12.272550 3.144871 34 H 3.195944 4.960901 1.948206 8.181638 4.320575 35 H 5.083251 6.149411 3.323127 10.952242 6.148008 36 H 6.845839 8.901755 3.349730 7.715258 8.146527 37 H 6.841700 9.064096 4.071608 5.636331 8.036608 38 H 8.041048 10.273438 5.836189 3.489286 9.063464 39 H 6.622268 8.649522 4.892466 3.495359 7.458214 40 H 5.113733 7.185607 2.522728 5.651199 6.187034 41 H 4.224864 4.530430 4.941353 10.740954 4.604359 42 H 7.184552 6.300258 8.291610 14.951849 7.201576 43 H 6.762876 6.169278 7.455341 14.724579 7.046110 44 H 3.255140 3.966814 4.099981 10.999759 4.117016 45 H 2.502610 4.183026 2.764912 9.243825 3.735767 46 H 5.630406 6.945452 2.992421 9.638418 6.652175 47 H 6.629850 7.923926 3.467617 10.533756 7.737185 48 H 6.094501 6.953720 4.181363 11.328551 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206068 4.787685 4.820749 3.915364 4.675151 18 C 6.660397 4.388098 4.276857 3.672041 4.348346 19 C 10.358198 8.983884 8.944996 8.925040 9.262445 20 C 7.370173 5.371399 5.292237 4.935458 5.478747 21 C 8.355597 6.411051 6.535321 6.147793 6.770606 22 C 9.234030 7.494118 7.604132 7.346402 7.885143 23 C 9.239072 7.691984 7.643404 7.547166 7.933261 24 C 8.355095 6.849539 6.613102 6.601600 6.869266 25 C 7.379565 5.649112 5.356452 5.239248 5.559524 26 C 3.316252 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623908 3.667929 28 C 4.391821 4.724887 3.809145 4.772101 4.662103 29 C 4.720397 5.084928 4.352898 5.125936 5.100764 30 C 4.405557 4.397897 3.851229 4.424036 4.641588 31 C 3.710748 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623567 7.629430 33 H 1.081168 2.865434 3.577862 4.880654 5.914856 34 H 4.332839 2.645476 1.924004 2.496189 3.096272 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126041 5.746076 5.880038 4.951644 5.674305 37 H 8.595654 6.557748 6.822882 6.312838 7.049857 38 H 10.069717 8.353904 8.565209 8.278067 8.865378 39 H 8.606283 7.310182 6.957025 7.078426 7.210503 40 H 6.832181 5.163091 4.640623 4.613829 4.784994 41 H 3.981555 3.819015 2.722644 3.864017 3.820955 42 H 5.553792 6.132875 5.436723 6.177140 6.065359 43 H 5.064021 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429824 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314058 6.775111 27 C 4.875677 7.243430 6.564561 10.553809 7.385977 28 C 6.130567 8.535669 7.917331 11.890656 8.766154 29 C 6.579041 8.991057 8.560669 12.937361 9.560424 30 C 5.872798 8.217199 7.969606 12.752485 9.104712 31 C 4.530558 6.854908 6.616139 11.508986 7.774888 32 H 6.732512 7.881466 6.995804 8.833174 7.081983 33 H 5.738240 7.638299 7.222409 11.280769 8.078419 34 H 2.456340 4.208230 3.193649 7.119455 3.801505 35 H 2.118839 4.260535 4.331868 9.807011 5.702871 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829087 2.744603 2.729523 4.584515 2.162161 38 H 6.867993 5.073088 4.649780 2.672765 3.408477 39 H 6.186011 5.882182 4.633841 2.675365 3.408082 40 H 3.779262 4.031209 2.684854 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791642 6.922745 42 H 7.643647 10.057946 9.637376 13.955935 10.631108 43 H 6.516695 8.774819 8.669027 13.644163 9.878810 44 H 3.395144 5.153352 5.022544 9.905041 6.144480 45 H 2.546478 3.916764 3.536378 8.150707 4.488631 46 H 2.767613 4.804087 4.193185 8.574667 5.087833 47 H 2.691685 4.484097 4.393338 9.424735 5.576525 48 H 3.436137 5.708156 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045119 9.089726 9.051079 7.944778 6.731781 27 C 8.715130 9.626722 9.389010 8.169868 7.082033 28 C 10.098537 11.010786 10.749378 9.508551 8.444389 29 C 10.856259 11.868241 11.733484 10.547290 9.401775 30 C 10.335017 11.446574 11.474316 10.382475 9.148616 31 C 8.979817 10.114772 10.203110 9.163158 7.898197 32 H 7.841752 8.290628 8.035544 7.286112 6.779539 33 H 9.094812 10.055928 10.113133 9.207980 8.153787 34 H 5.126616 6.019090 5.867298 4.751582 3.563649 35 H 6.803732 8.074424 8.405834 7.547955 6.172327 36 H 2.933482 4.253049 5.274653 5.284438 4.287798 37 H 1.085300 2.133740 3.390451 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269420 9.066390 8.697489 7.426874 6.440311 42 H 11.933854 12.934975 12.771598 11.564910 10.440987 43 H 11.062537 12.226334 12.337345 11.291461 10.024935 44 H 7.106633 8.266945 8.584633 7.808207 6.570905 45 H 5.425557 6.531672 6.839304 6.122514 4.929092 46 H 6.445980 7.431448 7.308693 6.148410 4.918919 47 H 6.776867 7.930189 8.081765 7.112746 5.802162 48 H 7.834089 8.936218 8.936427 7.821873 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665725 6.508014 7.280137 7.282976 33 H 3.139218 3.621657 4.036800 4.063078 3.627603 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302250 8.319305 9.606204 10.030534 9.211745 37 H 8.342866 9.153815 10.523855 11.167544 10.521948 38 H 10.066853 10.649175 12.035353 12.863321 12.395619 39 H 8.171930 8.212972 9.498135 10.629535 10.606133 40 H 5.914442 6.148816 7.488500 8.494842 8.333483 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976081 4.913797 4.970035 4.038900 45 H 3.461929 4.492439 5.717570 6.137522 5.430520 46 H 3.323270 3.655702 4.738557 5.443712 5.226125 47 H 4.009957 4.730032 5.643923 5.965034 5.411112 48 H 2.667391 3.193274 3.931824 4.240542 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528040 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951183 4.913306 0.000000 35 H 2.828817 7.122949 4.811890 3.496324 0.000000 36 H 7.851827 8.679506 8.565693 5.249566 5.203898 37 H 9.143888 8.289855 9.273545 5.652611 6.815306 38 H 11.048038 9.038271 10.897396 7.041283 8.943656 39 H 9.463345 7.351756 9.479900 5.038546 8.087415 40 H 7.142110 6.430572 7.563389 2.781919 5.629956 41 H 3.369128 5.308147 4.159712 3.167092 4.521333 42 H 3.390762 8.069726 4.830283 6.932728 6.061383 43 H 2.135737 8.075741 4.155203 6.558952 4.571773 44 H 2.797204 5.152398 2.705774 3.635797 2.575766 45 H 4.102272 4.582243 3.800278 2.549825 3.015032 46 H 4.249166 7.395449 6.230514 2.672552 3.062344 47 H 4.431903 8.581356 6.845224 3.908531 2.517634 48 H 3.069276 7.893231 5.738731 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.715539 2.459456 0.000000 39 H 6.298275 4.957898 4.302202 0.000000 40 H 4.757938 4.298369 4.957753 2.475320 0.000000 41 H 8.220107 8.819057 10.110462 7.368329 5.462793 42 H 11.093416 12.250842 13.935294 11.606025 9.513831 43 H 9.719741 11.165993 13.144027 11.567570 9.251569 44 H 6.045236 7.113540 9.073841 8.325090 6.127990 45 H 4.822875 5.519150 7.348674 6.698200 4.618226 46 H 5.815420 6.883757 8.458289 6.373320 4.036055 47 H 5.374423 6.967096 8.861970 7.529182 5.141324 48 H 6.704219 8.114518 9.926684 8.087039 5.700436 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460159 5.969715 4.518985 0.000000 45 H 4.568347 7.196537 6.079198 1.773519 0.000000 46 H 3.496672 6.399381 6.061011 4.768275 4.400704 47 H 4.899463 6.879771 5.990691 4.923654 4.818291 48 H 3.557228 5.138040 4.550292 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821375361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000006 0.000009 -0.000011 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 92. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2817 2697. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000000976 -0.000000834 2 9 0.000000013 -0.000000195 -0.000000175 3 9 0.000000971 0.000001255 0.000000526 4 8 0.000000228 0.000000309 0.000000152 5 7 -0.000000549 0.000000459 0.000000420 6 7 -0.000000595 0.000000210 0.000000893 7 7 -0.000001020 0.000000682 0.000000949 8 7 0.000000008 -0.000000349 -0.000000281 9 7 -0.000000202 -0.000000144 0.000000204 10 6 -0.000000845 0.000000625 0.000001042 11 6 -0.000000603 0.000000521 0.000000661 12 6 -0.000000501 -0.000000097 0.000000161 13 6 0.000000060 0.000000033 -0.000000037 14 6 0.000000294 -0.000000196 -0.000000346 15 6 0.000000739 -0.000000133 -0.000000572 16 6 0.000000019 -0.000000393 -0.000000594 17 6 -0.000000087 -0.000001018 -0.000000757 18 6 -0.000000074 -0.000000706 -0.000000158 19 6 -0.000000336 -0.000000154 0.000000006 20 6 -0.000000086 -0.000000507 -0.000000592 21 6 -0.000000526 -0.000000711 -0.000000566 22 6 -0.000000530 -0.000000655 -0.000000153 23 6 -0.000000135 -0.000000321 -0.000000241 24 6 -0.000000053 0.000000044 -0.000000197 25 6 -0.000000015 -0.000000109 -0.000000010 26 6 0.000000352 0.000000328 0.000000040 27 6 0.000000473 0.000000713 0.000000337 28 6 0.000000671 0.000000923 0.000000404 29 6 0.000000689 0.000000738 0.000000261 30 6 0.000000384 0.000000388 0.000000124 31 6 0.000000298 0.000000127 0.000000025 32 1 -0.000000941 0.000000772 0.000001242 33 1 -0.000000489 0.000000365 0.000000805 34 1 0.000000166 0.000000170 0.000000040 35 1 0.000000204 -0.000000452 -0.000000455 36 1 -0.000000401 -0.000001238 -0.000000832 37 1 -0.000000674 -0.000001036 -0.000000475 38 1 -0.000000711 -0.000000853 -0.000000250 39 1 0.000000194 0.000000269 0.000000126 40 1 0.000000284 0.000000053 -0.000000052 41 1 0.000000580 0.000000828 0.000000347 42 1 0.000000788 0.000000931 0.000000336 43 1 0.000000348 0.000000250 0.000000002 44 1 -0.000000462 -0.000000230 0.000000126 45 1 -0.000000514 -0.000000231 0.000000114 46 1 0.000000886 0.000000061 -0.000000449 47 1 0.000000893 -0.000000362 -0.000000826 48 1 0.000000913 0.000000011 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001255 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000047 Search for a local minimum. Step number 159 out of a maximum of 270 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 159 DE= -4.09D-12 DEPred=-6.63D-12 R= 6.17D-01 Trust test= 6.17D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.49153200D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002422 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.101693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975961 6.687833 2 9 0 -2.023073 10.801313 2.789515 3 9 0 2.366677 9.389049 -0.064356 4 8 0 1.086727 8.436991 4.451643 5 7 0 1.114473 11.198076 5.101787 6 7 0 2.091498 10.926234 5.992997 7 7 0 2.730207 12.591040 4.598069 8 7 0 -0.482872 7.381292 6.490173 9 7 0 3.758079 4.204122 11.986495 10 6 0 3.034042 11.786231 5.648962 11 6 0 1.514399 12.187879 4.279500 12 6 0 -0.113713 10.439112 5.102065 13 6 0 -0.055711 9.197586 4.168442 14 6 0 -1.347734 8.334938 4.370522 15 6 0 -1.352039 7.106941 3.450614 16 6 0 -1.466693 7.890383 5.802420 17 6 0 -2.180349 7.281628 8.048479 18 6 0 -0.859630 7.036327 7.770414 19 6 0 2.978132 4.688865 11.273376 20 6 0 0.127338 6.443666 8.683991 21 6 0 -0.105086 6.381591 10.065754 22 6 0 0.823498 5.805740 10.917169 23 6 0 2.016631 5.283163 10.397748 24 6 0 2.264235 5.348889 9.020069 25 6 0 1.326472 5.924113 8.176601 26 6 0 0.056269 9.652057 2.717140 27 6 0 1.174311 9.306644 1.956445 28 6 0 1.280405 9.737406 0.642400 29 6 0 0.304995 10.513590 0.034951 30 6 0 -0.814914 10.866135 0.781478 31 6 0 -0.918332 10.434431 2.093904 32 1 0 3.973745 11.838088 6.181999 33 1 0 0.894724 12.578359 3.484232 34 1 0 0.938636 8.021950 5.322107 35 1 0 -2.212217 8.961759 4.133341 36 1 0 -2.730401 7.073622 8.954853 37 1 0 -1.012236 6.804143 10.485760 38 1 0 0.637297 5.764839 11.985029 39 1 0 3.188319 4.946616 8.618764 40 1 0 1.513938 5.969528 7.109691 41 1 0 1.956504 8.704826 2.401816 42 1 0 0.423443 10.832040 -0.994593 43 1 0 -1.610087 11.470838 0.359341 44 1 0 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6.330057 9.535972 4.994584 5.905710 18 C 2.544209 6.351226 8.793633 4.094436 5.323421 19 C 8.192199 11.590944 12.288604 8.010113 9.161417 20 C 3.984201 7.639254 9.498605 4.775619 6.034156 21 C 4.702319 8.726756 10.852353 6.096173 7.023306 22 C 6.076496 9.955776 11.653987 6.985399 7.936033 23 C 6.767348 10.230073 11.244397 6.794668 7.990450 24 C 6.296805 9.323612 9.942845 5.638565 7.133574 25 C 4.981337 8.001702 9.000066 4.499705 6.108528 26 C 5.261462 2.376907 3.625450 2.355150 3.032575 27 C 6.423564 3.626473 2.347800 2.643857 3.670732 28 C 7.592378 4.081050 1.341955 4.029755 4.695447 29 C 7.833950 3.618052 2.350530 4.942725 5.176543 30 C 6.917096 2.344368 3.608288 4.794485 4.743183 31 C 5.596698 1.356071 4.067210 3.683607 3.709827 32 H 7.954265 6.967472 6.899088 4.785026 3.122804 33 H 6.805589 3.486267 4.993078 4.257192 2.137746 34 H 4.132655 4.786502 5.737791 0.975652 3.188611 35 H 2.838792 2.285958 6.226517 3.355552 4.123818 36 H 2.450924 7.239295 10.615439 6.058724 6.829370 37 H 4.426880 8.731056 11.375577 6.594119 7.267510 38 H 6.775036 10.816705 12.700919 8.005891 8.782185 39 H 7.122249 9.768123 9.788099 5.827890 7.466640 40 H 4.922785 7.383801 7.992950 3.651863 5.615066 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146328 43 H 7.354621 2.554323 4.508660 5.764023 5.476168 44 H 4.164284 2.314247 6.132168 3.359784 2.074627 45 H 3.481091 3.835663 6.773970 2.735911 2.038921 46 H 4.215622 4.653040 5.478080 2.613221 5.170097 47 H 3.470087 4.394506 6.577953 3.936960 5.960059 48 H 4.611226 3.475402 4.884448 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409215 6.406670 0.000000 9 N 9.158947 11.224338 7.634765 0.000000 10 C 1.321493 1.358091 5.699106 9.908427 0.000000 11 C 2.204736 1.319930 5.655037 11.321319 2.084722 12 C 2.427756 3.601762 3.378371 10.062865 3.467303 13 C 3.305712 4.411514 2.978562 10.030037 4.294135 14 C 4.601690 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932296 3.173270 10.363443 6.779838 16 C 4.681178 6.415653 1.303872 8.895480 5.954645 17 C 5.979702 8.013036 2.306442 7.761697 7.296506 18 C 5.196127 7.335226 1.378391 6.864399 6.497909 19 C 8.220298 10.347250 6.488971 1.162684 9.055924 20 C 5.585050 7.826870 2.462587 5.394847 6.797303 21 C 6.485839 8.745955 3.731877 4.832666 7.653255 22 C 7.216284 9.466090 4.877218 3.510043 8.270839 23 C 7.159028 9.356845 5.091051 2.592506 8.116402 24 C 6.348211 8.498233 4.251780 3.513082 7.307279 25 C 5.511316 7.695732 2.870738 4.835946 6.608266 26 C 4.061640 4.396073 4.436533 11.371207 4.692271 27 C 4.445003 4.492911 5.196916 11.546147 4.820958 28 C 5.540764 5.088464 6.546516 12.862527 5.686703 29 C 6.233792 5.569515 7.218166 13.948928 6.370591 30 C 5.967475 5.487216 6.696535 13.814742 6.273232 31 C 4.950138 4.922768 5.370146 12.591622 5.485168 32 H 2.100013 2.149920 6.310265 9.592504 1.081600 33 H 3.233526 2.147043 6.159786 12.272536 3.144870 34 H 3.195942 4.960902 1.948206 8.181635 4.320575 35 H 5.083251 6.149408 3.323127 10.952241 6.148007 36 H 6.845869 8.901782 3.349730 7.715261 8.146558 37 H 6.841763 9.064158 4.071614 5.636331 8.036677 38 H 8.041091 10.273484 5.836192 3.489287 9.063514 39 H 6.622198 8.649455 4.892463 3.495360 7.458140 40 H 5.113660 7.185540 2.522723 5.651199 6.186960 41 H 4.224861 4.530430 4.941353 10.740954 4.604357 42 H 7.184545 6.300247 8.291610 14.951847 7.201564 43 H 6.762869 6.169264 7.455340 14.724574 7.046098 44 H 3.255140 3.966814 4.099972 10.999741 4.117016 45 H 2.502611 4.183026 2.764903 9.243805 3.735767 46 H 5.630407 6.945451 2.992430 9.638433 6.652174 47 H 6.629852 7.923924 3.467624 10.533770 7.737185 48 H 6.094500 6.953716 4.181369 11.328563 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206085 4.787697 4.820754 3.915364 4.675144 18 C 6.660403 4.388100 4.276860 3.672043 4.348347 19 C 10.358187 8.983870 8.944991 8.925041 9.262456 20 C 7.370173 5.371395 5.292236 4.935459 5.478752 21 C 8.355624 6.411066 6.535332 6.147797 6.770606 22 C 9.234050 7.494127 7.604140 7.346406 7.885146 23 C 9.239064 7.691972 7.643400 7.547167 7.933271 24 C 8.355060 6.849508 6.613086 6.601598 6.869281 25 C 7.379531 5.649082 5.356436 5.239246 5.559538 26 C 3.316248 2.517184 1.524913 2.537656 2.999822 27 C 3.716687 3.582795 2.533334 3.623906 3.667926 28 C 4.391818 4.724888 3.809145 4.772099 4.662100 29 C 4.720391 5.084929 4.352898 5.125935 5.100762 30 C 4.405549 4.397897 3.851229 4.424036 4.641587 31 C 3.710740 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623568 7.629430 33 H 1.081168 2.865433 3.577862 4.880651 5.914853 34 H 4.332839 2.645473 1.924004 2.496190 3.096275 35 H 4.931215 2.743122 2.169646 1.093842 2.155545 36 H 8.126061 5.746091 5.880044 4.951643 5.674296 37 H 8.595705 6.557783 6.822904 6.312846 7.049853 38 H 10.069753 8.353923 8.565223 8.278071 8.865378 39 H 8.606225 7.310137 6.957000 7.078422 7.210522 40 H 6.832120 5.163041 4.640593 4.613825 4.785016 41 H 3.981559 3.819017 2.722644 3.864015 3.820952 42 H 5.553786 6.132876 5.436723 6.177139 6.065358 43 H 5.064011 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714994 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030871 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130566 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937360 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104712 31 C 4.530559 6.854912 6.616141 11.508982 7.774887 32 H 6.732519 7.881494 6.995819 8.833163 7.081992 33 H 5.738240 7.638311 7.222412 11.280757 8.078418 34 H 2.456342 4.208235 3.193653 7.119453 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938857 37 H 4.829091 2.744598 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882185 4.633841 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637378 13.955934 10.631109 43 H 6.516695 8.774823 8.669029 13.644159 9.878810 44 H 3.395142 5.153360 5.022542 9.905024 6.144472 45 H 2.546482 3.916781 3.536380 8.150689 4.488624 46 H 2.767613 4.804081 4.193189 8.574682 5.087841 47 H 2.691683 4.484085 4.393338 9.424748 5.576530 48 H 3.436137 5.708150 5.405111 10.243404 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051077 7.944764 6.731768 27 C 8.715141 9.626732 9.389010 8.169856 7.082021 28 C 10.098549 11.010796 10.749378 9.508541 8.444378 29 C 10.856269 11.868250 11.733483 10.547279 9.401765 30 C 10.335026 11.446581 11.474313 10.382463 9.148604 31 C 8.979826 10.114779 10.203107 9.163145 7.898185 32 H 7.841797 8.290665 8.035539 7.286067 6.779499 33 H 9.094834 10.055944 10.113124 9.207947 8.153756 34 H 5.126629 6.019100 5.867296 4.751568 3.563633 35 H 6.803734 8.074425 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274656 5.284444 4.287804 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269433 9.066402 8.697490 7.426863 6.440299 42 H 11.933864 12.934984 12.771598 11.564900 10.440978 43 H 11.062545 12.226340 12.337342 11.291449 10.024923 44 H 7.106643 8.266949 8.584618 7.808176 6.570874 45 H 5.425572 6.531679 6.839288 6.122478 4.929056 46 H 6.445983 7.431454 7.308706 6.148430 4.918938 47 H 6.776861 7.930188 8.081777 7.112768 5.802183 48 H 7.834090 8.936222 8.936437 7.821887 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665717 6.508003 7.280124 7.282964 33 H 3.139216 3.621661 4.036802 4.063076 3.627595 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342887 9.153836 10.523876 11.167564 10.521967 38 H 10.066867 10.649191 12.035369 12.863336 12.395632 39 H 8.171908 8.212951 9.498115 10.629515 10.606113 40 H 5.914416 6.148791 7.488478 8.494821 8.333462 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323268 3.655697 4.738552 5.443709 5.226123 47 H 4.009956 4.730029 5.643921 5.965032 5.411112 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528031 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437306 4.951183 4.913306 0.000000 35 H 2.828817 7.122949 4.811884 3.496324 0.000000 36 H 7.851831 8.679541 8.565709 5.249571 5.203898 37 H 9.143908 8.289932 9.273590 5.652634 6.815312 38 H 11.048051 9.038330 10.897425 7.041299 8.943659 39 H 9.463324 7.351674 9.479848 5.038522 8.087409 40 H 7.142088 6.430495 7.563335 2.781882 5.629950 41 H 3.369128 5.308142 4.159719 3.167092 4.521331 42 H 3.390762 8.069711 4.830280 6.932728 6.061383 43 H 2.135737 8.075729 4.155192 6.558952 4.571773 44 H 2.797207 5.152399 2.705773 3.635793 2.575764 45 H 4.102274 4.582243 3.800278 2.549819 3.015035 46 H 4.249164 7.395449 6.230513 2.672556 3.062344 47 H 4.431903 8.581357 6.845220 3.908534 2.517635 48 H 3.069275 7.893229 5.738728 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.715535 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298369 4.957753 2.475319 0.000000 41 H 8.220110 8.819080 10.110480 7.368308 5.462766 42 H 11.093418 12.250862 13.935309 11.606006 9.513812 43 H 9.719745 11.166012 13.144039 11.567551 9.251549 44 H 6.045246 7.113568 9.073854 8.325045 6.127943 45 H 4.822895 5.519188 7.348691 6.698149 4.618170 46 H 5.815413 6.883755 8.458292 6.373345 4.036084 47 H 5.374408 6.967080 8.861963 7.529212 5.141359 48 H 6.704211 8.114516 9.926686 8.087057 5.700454 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460162 5.969719 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496666 6.399377 6.061010 4.768274 4.400704 47 H 4.899460 6.879769 5.990692 4.923652 4.818293 48 H 3.557226 5.138038 4.550291 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822331455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000008 -0.000009 0.000012 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2866 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000968 -0.000000710 2 9 -0.000000013 -0.000000199 -0.000000147 3 9 0.000000922 0.000001284 0.000000569 4 8 0.000000258 0.000000331 0.000000164 5 7 -0.000000674 0.000000065 0.000000583 6 7 -0.000000736 0.000000500 0.000000580 7 7 -0.000000681 0.000000753 0.000001130 8 7 0.000000152 -0.000000350 -0.000000367 9 7 -0.000000430 -0.000000018 0.000000015 10 6 -0.000000776 0.000000595 0.000001054 11 6 -0.000000628 0.000000406 0.000000854 12 6 -0.000000338 -0.000000079 0.000000156 13 6 0.000000146 0.000000154 0.000000067 14 6 0.000000270 -0.000000280 -0.000000382 15 6 0.000000769 -0.000000141 -0.000000553 16 6 0.000000058 -0.000000548 -0.000000389 17 6 -0.000000320 -0.000000954 -0.000000670 18 6 -0.000000219 -0.000000553 -0.000000629 19 6 0.000000017 -0.000000355 0.000000260 20 6 -0.000000275 -0.000000474 -0.000000188 21 6 -0.000000386 -0.000000774 -0.000000272 22 6 -0.000000593 -0.000000569 -0.000000314 23 6 -0.000000458 -0.000000187 -0.000000069 24 6 0.000000115 -0.000000086 -0.000000100 25 6 0.000000090 -0.000000152 -0.000000281 26 6 0.000000233 0.000000304 0.000000164 27 6 0.000000611 0.000000687 0.000000231 28 6 0.000000740 0.000000912 0.000000317 29 6 0.000000624 0.000000758 0.000000290 30 6 0.000000447 0.000000371 0.000000032 31 6 0.000000199 0.000000197 -0.000000013 32 1 -0.000000955 0.000000803 0.000001223 33 1 -0.000000633 0.000000444 0.000000609 34 1 0.000000143 0.000000166 0.000000069 35 1 0.000000140 -0.000000424 -0.000000489 36 1 -0.000000357 -0.000001228 -0.000000872 37 1 -0.000000583 -0.000001022 -0.000000555 38 1 -0.000000659 -0.000000832 -0.000000355 39 1 0.000000268 0.000000192 0.000000072 40 1 0.000000274 0.000000039 -0.000000177 41 1 0.000000618 0.000000820 0.000000384 42 1 0.000000791 0.000000925 0.000000358 43 1 0.000000353 0.000000236 0.000000015 44 1 -0.000000519 -0.000000198 0.000000064 45 1 -0.000000537 -0.000000264 0.000000073 46 1 0.000000879 0.000000059 -0.000000450 47 1 0.000000863 -0.000000372 -0.000000822 48 1 0.000000912 0.000000027 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000053 Search for a local minimum. Step number 160 out of a maximum of 270 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 160 DE= 3.32D-11 DEPred=-8.10D-12 R=-4.10D+00 Trust test=-4.10D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.87867301D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004166 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 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0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.227977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961546 7.975985 6.687839 2 9 0 -2.023082 10.801294 2.789503 3 9 0 2.366695 9.389070 -0.064347 4 8 0 1.086733 8.437004 4.451649 5 7 0 1.114453 11.198088 5.101792 6 7 0 2.091470 10.926257 5.993013 7 7 0 2.730182 12.591064 4.598088 8 7 0 -0.482868 7.381281 6.490167 9 7 0 3.758068 4.204082 11.986484 10 6 0 3.034012 11.786259 5.648987 11 6 0 1.514380 12.187892 4.279507 12 6 0 -0.113728 10.439116 5.102061 13 6 0 -0.055711 9.197589 4.168441 14 6 0 -1.347728 8.334930 4.370518 15 6 0 -1.352017 7.106930 3.450614 16 6 0 -1.466687 7.890380 5.802416 17 6 0 -2.180335 7.281653 8.048486 18 6 0 -0.859622 7.036333 7.770413 19 6 0 2.978124 4.688833 11.273367 20 6 0 0.127343 6.443664 8.683988 21 6 0 -0.105048 6.381652 10.065759 22 6 0 0.823532 5.805792 10.917172 23 6 0 2.016627 5.283142 10.397741 24 6 0 2.264201 5.348806 9.020053 25 6 0 1.326442 5.924040 8.176587 26 6 0 0.056271 9.652058 2.717139 27 6 0 1.174321 9.306655 1.956449 28 6 0 1.280416 9.737416 0.642404 29 6 0 0.305000 10.513589 0.034950 30 6 0 -0.814915 10.866124 0.781471 31 6 0 -0.918335 10.434421 2.093897 32 1 0 3.973708 11.838126 6.182033 33 1 0 0.894711 12.578365 3.484230 34 1 0 0.938640 8.021958 5.322109 35 1 0 -2.212215 8.961742 4.133330 36 1 0 -2.730383 7.073658 8.954865 37 1 0 -1.012169 6.804264 10.485770 38 1 0 0.637356 5.764940 11.985038 39 1 0 3.188257 4.946475 8.618740 40 1 0 1.513883 5.969407 7.109670 41 1 0 1.956518 8.704847 2.401825 42 1 0 0.423450 10.832038 -0.994595 43 1 0 -1.610093 11.470818 0.359330 44 1 0 -0.937226 11.094417 4.812058 45 1 0 -0.271833 10.114802 6.132277 46 1 0 -0.462511 6.499238 3.630773 47 1 0 -2.238511 6.494170 3.634455 48 1 0 -1.357589 7.412347 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905111 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647757 4.245414 4.789462 0.000000 5 N 5.432427 3.917685 5.615127 2.836730 0.000000 6 N 5.892355 5.216094 6.255422 3.095429 1.350085 7 N 7.619828 5.391454 5.667732 4.469740 2.191958 8 N 2.556676 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709420 13.192519 9.045850 10.163848 10 C 7.179423 5.892453 6.231694 4.055000 2.080883 11 C 6.601070 4.081226 5.237262 3.779110 1.347518 12 C 4.085556 3.020717 5.826394 2.423343 1.443769 13 C 4.035289 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006437 5.880151 2.437950 3.846398 15 C 3.718262 3.812574 5.602850 2.952740 5.054448 16 C 1.739512 4.226185 7.166576 2.939954 4.253715 17 C 1.715735 6.330048 9.535971 4.994578 5.905684 18 C 2.544208 6.351223 8.793631 4.094432 5.323412 19 C 8.192198 11.590953 12.288606 8.010118 9.161441 20 C 3.984200 7.639255 9.498604 4.775618 6.034158 21 C 4.702320 8.726740 10.852333 6.096151 7.023262 22 C 6.076496 9.955765 11.653969 6.985381 7.936003 23 C 6.767347 10.230080 11.244397 6.794672 7.990468 24 C 6.296802 9.323635 9.942865 5.638592 7.133638 25 C 4.981334 8.001724 9.000086 4.499735 6.108591 26 C 5.261454 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643858 3.670734 28 C 7.592376 4.081050 1.341955 4.029756 4.695450 29 C 7.833945 3.618052 2.350530 4.942726 5.176548 30 C 6.917088 2.344368 3.608288 4.794486 4.743188 31 C 5.596688 1.356071 4.067210 3.683607 3.709831 32 H 7.954227 6.967480 6.899104 4.785028 3.122805 33 H 6.805566 3.486279 4.993069 4.257187 2.137746 34 H 4.132648 4.786502 5.737791 0.975652 3.188613 35 H 2.838790 2.285956 6.226518 3.355553 4.123819 36 H 2.450926 7.239284 10.615438 6.058717 6.829338 37 H 4.426882 8.731021 11.375541 6.594077 7.267423 38 H 6.775037 10.816684 12.700890 8.005862 8.782129 39 H 7.122245 9.768160 9.788136 5.827936 7.466743 40 H 4.922779 7.383840 7.992990 3.651926 5.615177 41 H 6.564184 4.514709 2.591990 2.242776 3.770298 42 H 8.867639 4.506202 2.593014 5.986460 6.146333 43 H 7.354612 2.554323 4.508660 5.764024 5.476174 44 H 4.164258 2.314246 6.132163 3.359783 2.074628 45 H 3.481055 3.835660 6.773970 2.735913 2.038921 46 H 4.215639 4.653042 5.478088 2.613223 5.170097 47 H 3.470117 4.394505 6.577956 3.936961 5.960059 48 H 4.611243 3.475404 4.884449 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158978 11.224367 7.634765 0.000000 10 C 1.321493 1.358091 5.699111 9.908458 0.000000 11 C 2.204736 1.319930 5.655044 11.321345 2.084722 12 C 2.427756 3.601762 3.378381 10.062889 3.467303 13 C 3.305714 4.411515 2.978565 10.030046 4.294138 14 C 4.601690 5.898798 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173259 10.363425 6.779839 16 C 4.681170 6.415648 1.303872 8.895480 5.954638 17 C 5.979667 8.013006 2.306443 7.761695 7.296471 18 C 5.196114 7.335214 1.378391 6.864398 6.497895 19 C 8.220325 10.347274 6.488971 1.162683 9.055950 20 C 5.585049 7.826868 2.462587 5.394847 6.797299 21 C 6.485783 8.745899 3.731871 4.832666 7.653193 22 C 7.216243 9.466047 4.877214 3.510044 8.270792 23 C 7.159048 9.356861 5.091051 2.592507 8.116420 24 C 6.348288 8.498306 4.251784 3.513082 7.307360 25 C 5.511391 7.695801 2.870743 4.835946 6.608341 26 C 4.061646 4.396080 4.436535 11.371214 4.692279 27 C 4.445011 4.492917 5.196916 11.546151 4.820967 28 C 5.540774 5.088473 6.546517 12.862531 5.686715 29 C 6.233802 5.569527 7.218166 13.948933 6.370605 30 C 5.967484 5.487230 6.696536 13.814749 6.273244 31 C 4.950145 4.922779 5.370147 12.591630 5.485178 32 H 2.100013 2.149920 6.310269 9.592538 1.081600 33 H 3.233525 2.147043 6.159794 12.272561 3.144871 34 H 3.195947 4.960903 1.948207 8.181640 4.320578 35 H 5.083252 6.149412 3.323128 10.952244 6.148009 36 H 6.845827 8.901744 3.349730 7.715256 8.146514 37 H 6.841657 9.064053 4.071603 5.636333 8.036563 38 H 8.041020 10.273408 5.836186 3.489287 9.063432 39 H 6.622323 8.649578 4.892470 3.495359 7.458275 40 H 5.113793 7.185663 2.522733 5.651200 6.187096 41 H 4.224868 4.530431 4.941353 10.740957 4.604363 42 H 7.184555 6.300260 8.291610 14.951852 7.201579 43 H 6.762877 6.169279 7.455341 14.724582 7.046111 44 H 3.255139 3.966814 4.099984 10.999768 4.117017 45 H 2.502609 4.183025 2.764916 9.243834 3.735766 46 H 5.630408 6.945453 2.992415 9.638409 6.652177 47 H 6.629851 7.923927 3.467613 10.533748 7.737186 48 H 6.094502 6.953721 4.181359 11.328545 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206060 4.787678 4.820746 3.915364 4.675154 18 C 6.660395 4.388096 4.276857 3.672041 4.348345 19 C 10.358209 8.983892 8.944999 8.925040 9.262439 20 C 7.370174 5.371401 5.292237 4.935458 5.478744 21 C 8.355578 6.411036 6.535312 6.147790 6.770606 22 C 9.234017 7.494109 7.604126 7.346399 7.885142 23 C 9.239080 7.691990 7.643406 7.547166 7.933256 24 C 8.355124 6.849559 6.613113 6.601601 6.869256 25 C 7.379593 5.649134 5.356464 5.239250 5.559514 26 C 3.316252 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623908 3.667929 28 C 4.391821 4.724887 3.809145 4.772101 4.662103 29 C 4.720398 5.084928 4.352898 5.125936 5.100764 30 C 4.405558 4.397897 3.851229 4.424036 4.641589 31 C 3.710748 3.113914 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221419 6.623568 7.629432 33 H 1.081168 2.865434 3.577861 4.880654 5.914856 34 H 4.332840 2.645478 1.924005 2.496188 3.096269 35 H 4.931219 2.743123 2.169647 1.093842 2.155545 36 H 8.126030 5.746067 5.880035 4.951644 5.674309 37 H 8.595615 6.557719 6.822864 6.312832 7.049861 38 H 10.069692 8.353887 8.565198 8.278063 8.865379 39 H 8.606330 7.310214 6.957043 7.078430 7.210491 40 H 6.832230 5.163129 4.640647 4.613834 4.784979 41 H 3.981555 3.819016 2.722644 3.864018 3.820955 42 H 5.553793 6.132875 5.436723 6.177140 6.065360 43 H 5.064022 5.079076 4.700319 5.098261 5.354079 44 H 2.736726 1.091636 2.188439 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722966 3.030876 2.503319 3.718858 1.402549 22 C 5.979242 4.408032 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454114 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248559 5.763372 10.314061 6.775111 27 C 4.875677 7.243429 6.564561 10.553812 7.385977 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991055 8.560668 12.937364 9.560424 30 C 5.872798 8.217196 7.969605 12.752488 9.104712 31 C 4.530557 6.854905 6.616138 11.508989 7.774888 32 H 6.732512 7.881456 6.995802 8.833191 7.081986 33 H 5.738239 7.638291 7.222407 11.280779 8.078421 34 H 2.456341 4.208229 3.193649 7.119458 3.801505 35 H 2.118839 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829083 2.744607 2.729523 4.584516 2.162161 38 H 6.867992 5.073091 4.649780 2.672766 3.408477 39 H 6.186013 5.882179 4.633842 2.675365 3.408082 40 H 3.779265 4.031205 2.684853 4.595677 2.150788 41 H 4.893436 7.143096 6.287791 9.791644 6.922745 42 H 7.643646 10.057944 9.637375 13.955938 10.631108 43 H 6.516693 8.774816 8.669026 13.644166 9.878810 44 H 3.395142 5.153344 5.022542 9.905048 6.144481 45 H 2.546476 3.916755 3.536376 8.150716 4.488633 46 H 2.767613 4.804090 4.193183 8.574659 5.087828 47 H 2.691686 4.484103 4.393338 9.424728 5.576522 48 H 3.436137 5.708160 5.405108 10.243386 6.527920 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401296 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045110 9.089719 9.051081 7.944788 6.731792 27 C 8.715121 9.626716 9.389012 8.169878 7.082044 28 C 10.098529 11.010780 10.749380 9.508561 8.444399 29 C 10.856251 11.868235 11.733486 10.547300 9.401785 30 C 10.335009 11.446567 11.474318 10.382485 9.148625 31 C 8.979808 10.114766 10.203112 9.163168 7.898207 32 H 7.841728 8.290610 8.035557 7.286155 6.779578 33 H 9.094795 10.055915 10.113140 9.208005 8.153812 34 H 5.126607 6.019084 5.867299 4.751593 3.563663 35 H 6.803729 8.074422 8.405834 7.547958 6.172330 36 H 2.933486 4.253051 5.274651 5.284433 4.287793 37 H 1.085300 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407482 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873039 3.396340 2.144222 1.084207 41 H 8.269412 9.066384 8.697491 7.426885 6.440323 42 H 11.933846 12.934968 12.771600 11.564920 10.440997 43 H 11.062529 12.226327 12.337347 11.291471 10.024944 44 H 7.106620 8.266937 8.584638 7.808226 6.570924 45 H 5.425542 6.531662 6.839311 6.122536 4.929115 46 H 6.445980 7.431446 7.308685 6.148397 4.918906 47 H 6.776872 7.930191 8.081759 7.112731 5.802147 48 H 7.834088 8.936216 8.936422 7.821864 6.539982 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668395 5.665729 6.508018 7.280141 7.282978 33 H 3.139216 3.621655 4.036798 4.063077 3.627602 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040595 4.998671 5.053843 4.100497 36 H 7.302247 8.319304 9.606203 10.030532 9.211742 37 H 8.342849 9.153798 10.523839 11.167528 10.521932 38 H 10.066842 10.649163 12.035342 12.863310 12.395608 39 H 8.171948 8.212991 9.498153 10.629552 10.606149 40 H 5.914463 6.148838 7.488519 8.494860 8.333500 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970035 4.038899 45 H 3.461929 4.492439 5.717570 6.137521 5.430520 46 H 3.323272 3.655704 4.738559 5.443715 5.226127 47 H 4.009957 4.730032 5.643923 5.965033 5.411112 48 H 2.667391 3.193273 3.931824 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528042 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437307 4.951187 4.913306 0.000000 35 H 2.828816 7.122951 4.811890 3.496324 0.000000 36 H 7.851823 8.679493 8.565684 5.249564 5.203898 37 H 9.143871 8.289807 9.273511 5.652595 6.815301 38 H 11.048027 9.038235 10.897372 7.041273 8.943653 39 H 9.463362 7.351825 9.479941 5.038565 8.087420 40 H 7.142129 6.430639 7.563432 2.781949 5.629962 41 H 3.369128 5.308152 4.159709 3.167092 4.521332 42 H 3.390762 8.069730 4.830281 6.932728 6.061382 43 H 2.135737 8.075743 4.155202 6.558952 4.571771 44 H 2.797204 5.152398 2.705775 3.635798 2.575766 45 H 4.102272 4.582242 3.800279 2.549827 3.015033 46 H 4.249168 7.395451 6.230514 2.672549 3.062344 47 H 4.431903 8.581358 6.845223 3.908530 2.517634 48 H 3.069277 7.893233 5.738730 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.715544 2.459457 0.000000 39 H 6.298268 4.957898 4.302202 0.000000 40 H 4.757931 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819042 10.110451 7.368349 5.462816 42 H 11.093414 12.250826 13.935283 11.606042 9.513849 43 H 9.719737 11.165977 13.144016 11.567586 9.251585 44 H 6.045227 7.113511 9.073824 8.325120 6.128024 45 H 4.822865 5.519118 7.348655 6.698233 4.618265 46 H 5.815424 6.883760 8.458289 6.373303 4.036035 47 H 5.374431 6.967108 8.861977 7.529161 5.141299 48 H 6.704224 8.114520 9.926684 8.087028 5.700423 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460159 5.969715 4.518984 0.000000 45 H 4.568348 7.196537 6.079197 1.773519 0.000000 46 H 3.496673 6.399383 6.061014 4.768276 4.400703 47 H 4.899463 6.879770 5.990691 4.923654 4.818290 48 H 3.557227 5.138041 4.550294 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819760115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000017 0.000015 -0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2214. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3111 756. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000194 -0.000000972 -0.000000799 2 9 0.000000014 -0.000000193 -0.000000205 3 9 0.000000981 0.000001253 0.000000524 4 8 0.000000206 0.000000318 0.000000133 5 7 -0.000000484 0.000000431 0.000000517 6 7 -0.000000672 0.000000169 0.000000837 7 7 -0.000000945 0.000000646 0.000001018 8 7 -0.000000044 -0.000000329 -0.000000320 9 7 -0.000000190 -0.000000153 0.000000213 10 6 -0.000000913 0.000000697 0.000000959 11 6 -0.000000631 0.000000476 0.000000675 12 6 -0.000000385 0.000000000 0.000000204 13 6 0.000000009 -0.000000037 -0.000000041 14 6 0.000000291 -0.000000190 -0.000000415 15 6 0.000000747 -0.000000123 -0.000000564 16 6 0.000000215 -0.000000466 -0.000000498 17 6 -0.000000146 -0.000001009 -0.000000720 18 6 0.000000012 -0.000000674 -0.000000292 19 6 -0.000000538 -0.000000027 -0.000000172 20 6 -0.000000035 -0.000000547 -0.000000490 21 6 -0.000000513 -0.000000715 -0.000000617 22 6 -0.000000477 -0.000000686 -0.000000203 23 6 -0.000000005 -0.000000390 -0.000000185 24 6 -0.000000051 0.000000039 -0.000000066 25 6 -0.000000061 -0.000000078 -0.000000015 26 6 0.000000390 0.000000333 0.000000014 27 6 0.000000447 0.000000707 0.000000370 28 6 0.000000699 0.000000898 0.000000411 29 6 0.000000682 0.000000748 0.000000260 30 6 0.000000340 0.000000386 0.000000182 31 6 0.000000308 0.000000137 0.000000001 32 1 -0.000000972 0.000000755 0.000001233 33 1 -0.000000519 0.000000395 0.000000760 34 1 0.000000148 0.000000174 0.000000021 35 1 0.000000213 -0.000000443 -0.000000451 36 1 -0.000000420 -0.000001233 -0.000000821 37 1 -0.000000669 -0.000001064 -0.000000481 38 1 -0.000000718 -0.000000863 -0.000000255 39 1 0.000000166 0.000000296 0.000000132 40 1 0.000000287 0.000000061 -0.000000015 41 1 0.000000577 0.000000828 0.000000344 42 1 0.000000793 0.000000936 0.000000315 43 1 0.000000354 0.000000251 -0.000000002 44 1 -0.000000460 -0.000000234 0.000000135 45 1 -0.000000521 -0.000000226 0.000000125 46 1 0.000000877 0.000000069 -0.000000448 47 1 0.000000898 -0.000000359 -0.000000824 48 1 0.000000909 0.000000009 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000057 Search for a local minimum. Step number 161 out of a maximum of 270 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 161 DE= 1.50D-11 DEPred=-2.23D-11 R=-6.74D-01 Trust test=-6.74D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.82433618D-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= 2.47670438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004590 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11734 -0.00000 0.00000 -0.00001 -0.00001 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10946 0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 0.00000 -0.00001 -0.00001 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00001 -0.00001 -0.87695 D7 -2.97332 0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D12 -3.10877 0.00000 0.00000 0.00000 0.00000 -3.10876 D13 0.04086 0.00000 0.00000 0.00000 0.00000 0.04087 D14 -1.58456 0.00000 0.00000 0.00000 0.00000 -1.58455 D15 2.55182 0.00000 0.00000 0.00000 0.00000 2.55182 D16 0.51111 0.00000 0.00000 0.00000 0.00000 0.51111 D17 1.51614 -0.00000 0.00000 0.00000 0.00000 1.51614 D18 -0.63066 -0.00000 0.00000 0.00000 0.00000 -0.63066 D19 -2.67137 -0.00000 0.00000 0.00000 0.00000 -2.67137 D20 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D21 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D24 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D25 3.13702 -0.00000 0.00000 -0.00000 -0.00000 3.13702 D26 -0.00730 0.00000 0.00000 0.00000 0.00000 -0.00730 D27 -3.12416 0.00000 0.00000 0.00001 0.00001 -3.12415 D28 0.01307 0.00000 0.00000 0.00000 0.00000 0.01307 D29 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D30 0.89589 0.00000 0.00000 0.00001 0.00001 0.89589 D31 3.01360 0.00000 0.00000 0.00001 0.00001 3.01360 D32 -1.15599 0.00000 0.00000 0.00001 0.00001 -1.15598 D33 3.02967 -0.00000 0.00000 0.00000 0.00000 3.02967 D34 -1.13581 -0.00000 0.00000 0.00000 0.00000 -1.13580 D35 0.97779 0.00000 0.00000 0.00001 0.00001 0.97780 D36 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16599 D37 0.95171 0.00000 0.00000 0.00000 0.00000 0.95172 D38 3.06531 0.00000 0.00000 0.00001 0.00001 3.06532 D39 -1.04510 0.00000 0.00000 -0.00000 -0.00000 -1.04510 D40 1.08475 0.00000 0.00000 -0.00000 -0.00000 1.08475 D41 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D42 3.12352 0.00000 0.00000 -0.00000 -0.00000 3.12352 D43 -1.02981 -0.00000 0.00000 -0.00000 -0.00000 -1.02981 D44 1.03377 0.00000 0.00000 -0.00000 -0.00000 1.03377 D45 1.01711 -0.00000 0.00000 -0.00000 -0.00000 1.01711 D46 -3.13622 -0.00000 0.00000 -0.00000 -0.00000 -3.13622 D47 -1.07264 0.00000 0.00000 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-1.77668 D66 1.33797 0.00000 0.00000 0.00002 0.00002 1.33799 D67 0.29653 0.00000 0.00000 0.00003 0.00003 0.29656 D68 -2.87198 0.00000 0.00000 0.00002 0.00002 -2.87196 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13734 -0.00000 0.00000 -0.00000 -0.00000 -3.13734 D71 3.10125 0.00000 0.00000 0.00001 0.00001 3.10126 D72 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02335 D73 2.86511 0.00000 0.00000 0.00005 0.00005 2.86516 D74 -0.27922 0.00000 0.00000 0.00005 0.00005 -0.27917 D75 -0.29434 0.00000 0.00000 0.00005 0.00005 -0.29429 D76 2.84452 0.00000 0.00000 0.00005 0.00005 2.84457 D77 3.12709 0.00000 0.00000 0.00000 0.00000 3.12709 D78 -0.03517 0.00000 0.00000 0.00000 0.00000 -0.03517 D79 -0.01180 -0.00000 0.00000 0.00000 0.00000 -0.01179 D80 3.10912 0.00000 0.00000 0.00000 0.00000 3.10913 D81 -3.13021 -0.00000 0.00000 -0.00000 -0.00000 -3.13021 D82 0.00397 0.00000 0.00000 -0.00000 -0.00000 0.00397 D83 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D84 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D85 0.00637 0.00000 0.00000 -0.00000 -0.00000 0.00637 D86 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D87 -3.11479 -0.00000 0.00000 -0.00000 -0.00000 -3.11480 D88 0.01685 -0.00000 0.00000 -0.00000 -0.00000 0.01685 D89 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D90 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D91 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.12942 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D93 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D94 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D95 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00531 D96 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D97 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D98 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13439 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 0.00000 -0.00000 -0.00000 -3.12636 D102 0.01108 0.00000 0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.703388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975959 6.687833 2 9 0 -2.023072 10.801315 2.789515 3 9 0 2.366677 9.389048 -0.064357 4 8 0 1.086726 8.436989 4.451642 5 7 0 1.114475 11.198075 5.101786 6 7 0 2.091501 10.926231 5.992995 7 7 0 2.730210 12.591037 4.598067 8 7 0 -0.482873 7.381292 6.490174 9 7 0 3.758081 4.204126 11.986496 10 6 0 3.034045 11.786227 5.648959 11 6 0 1.514400 12.187877 4.279500 12 6 0 -0.113711 10.439111 5.102065 13 6 0 -0.055712 9.197586 4.168442 14 6 0 -1.347735 8.334939 4.370523 15 6 0 -1.352042 7.106942 3.450614 16 6 0 -1.466694 7.890384 5.802420 17 6 0 -2.180350 7.281625 8.048478 18 6 0 -0.859631 7.036327 7.770414 19 6 0 2.978133 4.688868 11.273377 20 6 0 0.127337 6.443666 8.683991 21 6 0 -0.105089 6.381585 10.065753 22 6 0 0.823495 5.805735 10.917168 23 6 0 2.016631 5.283166 10.397749 24 6 0 2.264239 5.348898 9.020071 25 6 0 1.326475 5.924120 8.176603 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306643 1.956445 28 6 0 1.280405 9.737405 0.642400 29 6 0 0.304995 10.513591 0.034952 30 6 0 -0.814913 10.866137 0.781479 31 6 0 -0.918332 10.434432 2.093904 32 1 0 3.973749 11.838084 6.181995 33 1 0 0.894725 12.578359 3.484232 34 1 0 0.938635 8.021949 5.322106 35 1 0 -2.212218 8.961761 4.133342 36 1 0 -2.730402 7.073619 8.954852 37 1 0 -1.012243 6.804131 10.485758 38 1 0 0.637291 5.764829 11.985028 39 1 0 3.188326 4.946630 8.618766 40 1 0 1.513944 5.969540 7.109693 41 1 0 1.956503 8.704825 2.401816 42 1 0 0.423444 10.832041 -0.994592 43 1 0 -1.610086 11.470840 0.359342 44 1 0 -0.937207 11.094419 4.812071 45 1 0 -0.271810 10.114797 6.132282 46 1 0 -0.462540 6.499243 3.630764 47 1 0 -2.238540 6.494189 3.634460 48 1 0 -1.357620 7.412364 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245415 4.789461 0.000000 5 N 5.432461 3.917680 5.615124 2.836733 0.000000 6 N 5.892395 5.216090 6.255410 3.095427 1.350085 7 N 7.619863 5.391443 5.667723 4.469743 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364283 9 N 9.351799 12.709409 13.192516 9.045844 10.163818 10 C 7.179463 5.892445 6.231679 4.054999 2.080882 11 C 6.601102 4.081215 5.237261 3.779114 1.347518 12 C 4.085587 3.020718 5.826394 2.423344 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006439 5.880149 2.437949 3.846397 15 C 3.718242 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253721 17 C 1.715735 6.330058 9.535972 4.994585 5.905712 18 C 2.544209 6.351226 8.793633 4.094436 5.323421 19 C 8.192200 11.590943 12.288603 8.010112 9.161414 20 C 3.984201 7.639254 9.498605 4.775619 6.034155 21 C 4.702319 8.726758 10.852354 6.096175 7.023310 22 C 6.076495 9.955777 11.653988 6.985400 7.936036 23 C 6.767349 10.230073 11.244397 6.794668 7.990447 24 C 6.296806 9.323610 9.942843 5.638562 7.133567 25 C 4.981338 8.001700 9.000064 4.499702 6.108521 26 C 5.261463 2.376907 3.625450 2.355149 3.032575 27 C 6.423564 3.626473 2.347800 2.643857 3.670732 28 C 7.592379 4.081050 1.341955 4.029754 4.695446 29 C 7.833950 3.618052 2.350530 4.942725 5.176542 30 C 6.917097 2.344368 3.608288 4.794485 4.743182 31 C 5.596700 1.356071 4.067210 3.683607 3.709826 32 H 7.954268 6.967472 6.899084 4.785025 3.122804 33 H 6.805591 3.486267 4.993078 4.257193 2.137746 34 H 4.132656 4.786502 5.737791 0.975652 3.188610 35 H 2.838792 2.285958 6.226518 3.355552 4.123817 36 H 2.450924 7.239296 10.615439 6.058725 6.829373 37 H 4.426879 8.731060 11.375580 6.594123 7.267519 38 H 6.775035 10.816708 12.700921 8.005893 8.782191 39 H 7.122249 9.768120 9.788095 5.827885 7.466630 40 H 4.922786 7.383797 7.992945 3.651856 5.615055 41 H 6.564186 4.514709 2.591989 2.242774 3.770298 42 H 8.867644 4.506202 2.593014 5.986459 6.146327 43 H 7.354622 2.554323 4.508660 5.764023 5.476168 44 H 4.164286 2.314248 6.132168 3.359784 2.074627 45 H 3.481095 3.835664 6.773969 2.735911 2.038921 46 H 4.215621 4.653040 5.478080 2.613221 5.170097 47 H 3.470084 4.394506 6.577953 3.936960 5.960058 48 H 4.611224 3.475402 4.884449 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409215 6.406669 0.000000 9 N 9.158943 11.224334 7.634765 0.000000 10 C 1.321493 1.358091 5.699106 9.908423 0.000000 11 C 2.204736 1.319930 5.655036 11.321315 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467302 13 C 3.305711 4.411513 2.978561 10.030036 4.294135 14 C 4.601690 5.898795 2.479990 10.056641 5.722394 15 C 5.736606 6.932296 3.173271 10.363445 6.779837 16 C 4.681178 6.415654 1.303872 8.895480 5.954645 17 C 5.979704 8.013039 2.306442 7.761697 7.296509 18 C 5.196128 7.335227 1.378391 6.864399 6.497910 19 C 8.220295 10.347246 6.488971 1.162684 9.055921 20 C 5.585050 7.826870 2.462587 5.394848 6.797303 21 C 6.485845 8.745960 3.731877 4.832666 7.653260 22 C 7.216287 9.466094 4.877219 3.510044 8.270843 23 C 7.159026 9.356842 5.091051 2.592507 8.116399 24 C 6.348202 8.498225 4.251780 3.513082 7.307270 25 C 5.511308 7.695724 2.870737 4.835946 6.608258 26 C 4.061639 4.396072 4.436533 11.371206 4.692270 27 C 4.445002 4.492910 5.196915 11.546146 4.820956 28 C 5.540762 5.088462 6.546516 12.862526 5.686700 29 C 6.233791 5.569512 7.218166 13.948927 6.370589 30 C 5.967474 5.487214 6.696535 13.814741 6.273230 31 C 4.950138 4.922767 5.370146 12.591621 5.485167 32 H 2.100013 2.149920 6.310264 9.592500 1.081600 33 H 3.233526 2.147043 6.159786 12.272533 3.144870 34 H 3.195942 4.960902 1.948206 8.181634 4.320575 35 H 5.083251 6.149407 3.323127 10.952241 6.148006 36 H 6.845872 8.901784 3.349730 7.715262 8.146561 37 H 6.841773 9.064169 4.071615 5.636331 8.036688 38 H 8.041098 10.273491 5.836193 3.489287 9.063522 39 H 6.622184 8.649442 4.892462 3.495360 7.458126 40 H 5.113646 7.185527 2.522722 5.651199 6.186946 41 H 4.224859 4.530429 4.941352 10.740953 4.604355 42 H 7.184543 6.300244 8.291610 14.951847 7.201562 43 H 6.762868 6.169262 7.455340 14.724573 7.046096 44 H 3.255140 3.966813 4.099970 10.999738 4.117016 45 H 2.502611 4.183026 2.764902 9.243801 3.735767 46 H 5.630406 6.945450 2.992431 9.638437 6.652174 47 H 6.629852 7.923924 3.467625 10.533773 7.737185 48 H 6.094500 6.953716 4.181370 11.328566 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206087 4.787699 4.820755 3.915364 4.675143 18 C 6.660404 4.388100 4.276860 3.672043 4.348348 19 C 10.358184 8.983868 8.944990 8.925041 9.262458 20 C 7.370173 5.371394 5.292236 4.935459 5.478753 21 C 8.355628 6.411068 6.535334 6.147797 6.770606 22 C 9.234053 7.494128 7.604142 7.346406 7.885147 23 C 9.239061 7.691970 7.643400 7.547168 7.933273 24 C 8.355053 6.849502 6.613083 6.601598 6.869284 25 C 7.379524 5.649076 5.356433 5.239245 5.559541 26 C 3.316248 2.517184 1.524913 2.537656 2.999822 27 C 3.716686 3.582794 2.533334 3.623907 3.667926 28 C 4.391817 4.724888 3.809145 4.772100 4.662100 29 C 4.720390 5.084929 4.352898 5.125936 5.100762 30 C 4.405547 4.397897 3.851229 4.424036 4.641587 31 C 3.710739 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623567 7.629429 33 H 1.081168 2.865433 3.577862 4.880650 5.914853 34 H 4.332839 2.645473 1.924003 2.496189 3.096275 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126063 5.746092 5.880045 4.951643 5.674295 37 H 8.595714 6.557789 6.822908 6.312847 7.049853 38 H 10.069758 8.353927 8.565226 8.278072 8.865379 39 H 8.606214 7.310129 6.956996 7.078422 7.210526 40 H 6.832109 5.163032 4.640588 4.613824 4.785020 41 H 3.981558 3.819016 2.722644 3.864015 3.820952 42 H 5.553785 6.132876 5.436723 6.177140 6.065358 43 H 5.064009 5.079077 4.700319 5.098262 5.354077 44 H 2.736725 1.091636 2.188440 2.824576 4.233866 45 H 3.304696 1.091569 2.178221 2.725675 4.171983 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714994 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763375 10.314054 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104712 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732520 7.881497 6.995820 8.833159 7.081991 33 H 5.738240 7.638312 7.222412 11.280755 8.078417 34 H 2.456342 4.208236 3.193653 7.119453 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744596 2.729524 4.584515 2.162162 38 H 6.867996 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633841 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516696 8.774824 8.669029 13.644158 9.878810 44 H 3.395142 5.153361 5.022541 9.905021 6.144470 45 H 2.546482 3.916783 3.536380 8.150686 4.488623 46 H 2.767613 4.804080 4.193189 8.574685 5.087843 47 H 2.691683 4.484083 4.393338 9.424750 5.576531 48 H 3.436137 5.708149 5.405111 10.243406 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944762 6.731765 27 C 8.715143 9.626734 9.389009 8.169853 7.082018 28 C 10.098550 11.010798 10.749378 9.508538 8.444375 29 C 10.856271 11.868251 11.733482 10.547277 9.401763 30 C 10.335028 11.446582 11.474313 10.382461 9.148602 31 C 8.979828 10.114780 10.203107 9.163143 7.898182 32 H 7.841803 8.290669 8.035536 7.286057 6.779490 33 H 9.094837 10.055946 10.113122 9.207941 8.153750 34 H 5.126631 6.019102 5.867296 4.751565 3.563629 35 H 6.803734 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148286 1.084744 2.157321 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697489 7.426860 6.440296 42 H 11.933866 12.934985 12.771598 11.564898 10.440975 43 H 11.062547 12.226341 12.337342 11.291447 10.024921 44 H 7.106645 8.266950 8.584615 7.808170 6.570869 45 H 5.425575 6.531680 6.839285 6.122471 4.929049 46 H 6.445983 7.431455 7.308708 6.148434 4.918942 47 H 6.776860 7.930188 8.081779 7.112772 5.802187 48 H 7.834090 8.936223 8.936439 7.821890 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665715 6.508000 7.280122 7.282962 33 H 3.139216 3.621661 4.036802 4.063075 3.627594 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342891 9.153840 10.523880 11.167568 10.521971 38 H 10.066870 10.649193 12.035371 12.863338 12.395634 39 H 8.171904 8.212947 9.498111 10.629511 10.606109 40 H 5.914412 6.148786 7.488473 8.494817 8.333458 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323267 3.655697 4.738552 5.443709 5.226122 47 H 4.009956 4.730030 5.643921 5.965033 5.411112 48 H 2.667390 3.193273 3.931823 4.240541 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528030 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437306 4.951183 4.913307 0.000000 35 H 2.828817 7.122948 4.811883 3.496324 0.000000 36 H 7.851832 8.679545 8.565710 5.249572 5.203898 37 H 9.143912 8.289944 9.273597 5.652637 6.815313 38 H 11.048053 9.038338 10.897430 7.041301 8.943659 39 H 9.463320 7.351658 9.479838 5.038518 8.087408 40 H 7.142083 6.430480 7.563325 2.781875 5.629949 41 H 3.369128 5.308140 4.159719 3.167092 4.521331 42 H 3.390762 8.069708 4.830280 6.932728 6.061384 43 H 2.135737 8.075727 4.155191 6.558952 4.571774 44 H 2.797208 5.152398 2.705773 3.635793 2.575763 45 H 4.102274 4.582243 3.800278 2.549819 3.015035 46 H 4.249164 7.395448 6.230512 2.672557 3.062344 47 H 4.431904 8.581356 6.845220 3.908534 2.517635 48 H 3.069275 7.893228 5.738727 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757949 4.298369 4.957753 2.475318 0.000000 41 H 8.220110 8.819083 10.110482 7.368303 5.462760 42 H 11.093418 12.250866 13.935311 11.606002 9.513808 43 H 9.719745 11.166015 13.144042 11.567547 9.251546 44 H 6.045247 7.113574 9.073857 8.325038 6.127935 45 H 4.822897 5.519194 7.348695 6.698140 4.618160 46 H 5.815412 6.883754 8.458292 6.373350 4.036089 47 H 5.374406 6.967077 8.861961 7.529218 5.141366 48 H 6.704210 8.114516 9.926687 8.087061 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460163 5.969720 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496666 6.399377 6.061009 4.768274 4.400704 47 H 4.899460 6.879770 5.990693 4.923652 4.818293 48 H 3.557227 5.138039 4.550291 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822972958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000018 -0.000017 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2590 460. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000120 -0.000000945 -0.000000796 2 9 0.000000013 -0.000000206 -0.000000136 3 9 0.000000917 0.000001282 0.000000562 4 8 0.000000254 0.000000312 0.000000187 5 7 -0.000000725 0.000000064 0.000000515 6 7 -0.000000681 0.000000545 0.000000604 7 7 -0.000000694 0.000000742 0.000001139 8 7 0.000000055 -0.000000353 -0.000000241 9 7 -0.000000391 -0.000000052 0.000000052 10 6 -0.000000699 0.000000575 0.000001091 11 6 -0.000000657 0.000000448 0.000000833 12 6 -0.000000460 -0.000000139 0.000000137 13 6 0.000000215 0.000000249 0.000000052 14 6 0.000000247 -0.000000318 -0.000000332 15 6 0.000000810 -0.000000149 -0.000000550 16 6 0.000000017 -0.000000513 -0.000000430 17 6 -0.000000203 -0.000000972 -0.000000673 18 6 -0.000000170 -0.000000577 -0.000000655 19 6 -0.000000155 -0.000000242 0.000000106 20 6 -0.000000272 -0.000000467 -0.000000269 21 6 -0.000000361 -0.000000787 -0.000000236 22 6 -0.000000457 -0.000000623 -0.000000320 23 6 -0.000000428 -0.000000200 -0.000000051 24 6 0.000000054 -0.000000076 -0.000000043 25 6 0.000000153 -0.000000204 -0.000000214 26 6 0.000000220 0.000000301 0.000000157 27 6 0.000000609 0.000000695 0.000000225 28 6 0.000000722 0.000000912 0.000000345 29 6 0.000000635 0.000000758 0.000000271 30 6 0.000000467 0.000000377 0.000000003 31 6 0.000000188 0.000000173 0.000000043 32 1 -0.000000946 0.000000808 0.000001220 33 1 -0.000000612 0.000000420 0.000000641 34 1 0.000000167 0.000000165 0.000000081 35 1 0.000000128 -0.000000425 -0.000000492 36 1 -0.000000369 -0.000001246 -0.000000847 37 1 -0.000000619 -0.000001007 -0.000000544 38 1 -0.000000676 -0.000000831 -0.000000397 39 1 0.000000227 0.000000225 0.000000083 40 1 0.000000270 0.000000050 -0.000000166 41 1 0.000000605 0.000000827 0.000000372 42 1 0.000000787 0.000000923 0.000000367 43 1 0.000000346 0.000000242 0.000000010 44 1 -0.000000496 -0.000000218 0.000000063 45 1 -0.000000526 -0.000000251 0.000000046 46 1 0.000000856 0.000000068 -0.000000459 47 1 0.000000844 -0.000000384 -0.000000822 48 1 0.000000911 0.000000027 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000047 Search for a local minimum. Step number 162 out of a maximum of 270 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 162 DE= -1.64D-11 DEPred=-2.70D-11 R= 6.06D-01 Trust test= 6.06D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.94559813D-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= 2.47670428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003689 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.778357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975979 6.687837 2 9 0 -2.023080 10.801299 2.789506 3 9 0 2.366689 9.389064 -0.064351 4 8 0 1.086733 8.437002 4.451647 5 7 0 1.114458 11.198086 5.101791 6 7 0 2.091476 10.926252 5.993011 7 7 0 2.730189 12.591058 4.598085 8 7 0 -0.482868 7.381284 6.490168 9 7 0 3.758069 4.204090 11.986487 10 6 0 3.034019 11.786253 5.648983 11 6 0 1.514385 12.187889 4.279506 12 6 0 -0.113725 10.439115 5.102061 13 6 0 -0.055710 9.197589 4.168441 14 6 0 -1.347728 8.334932 4.370519 15 6 0 -1.352021 7.106932 3.450613 16 6 0 -1.466688 7.890381 5.802417 17 6 0 -2.180338 7.281647 8.048484 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978125 4.688840 11.273369 20 6 0 0.127342 6.443665 8.683988 21 6 0 -0.105057 6.381639 10.065758 22 6 0 0.823524 5.805781 10.917171 23 6 0 2.016628 5.283147 10.397743 24 6 0 2.264208 5.348824 9.020057 25 6 0 1.326449 5.924056 8.176590 26 6 0 0.056270 9.652058 2.717139 27 6 0 1.174318 9.306652 1.956447 28 6 0 1.280412 9.737413 0.642401 29 6 0 0.304997 10.513589 0.034949 30 6 0 -0.814916 10.866127 0.781473 31 6 0 -0.918335 10.434423 2.093899 32 1 0 3.973716 11.838118 6.182029 33 1 0 0.894716 12.578364 3.484231 34 1 0 0.938641 8.021958 5.322109 35 1 0 -2.212215 8.961746 4.133332 36 1 0 -2.730387 7.073649 8.954862 37 1 0 -1.012183 6.804238 10.485768 38 1 0 0.637343 5.764919 11.985036 39 1 0 3.188270 4.946505 8.618746 40 1 0 1.513895 5.969433 7.109675 41 1 0 1.956514 8.704842 2.401821 42 1 0 0.423446 10.832038 -0.994595 43 1 0 -1.610093 11.470822 0.359332 44 1 0 -0.937222 11.094418 4.812059 45 1 0 -0.271829 10.114802 6.132278 46 1 0 -0.462516 6.499239 3.630771 47 1 0 -2.238516 6.494174 3.634456 48 1 0 -1.357594 7.412350 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789463 0.000000 5 N 5.432434 3.917684 5.615129 2.836730 0.000000 6 N 5.892363 5.216092 6.255424 3.095428 1.350085 7 N 7.619835 5.391452 5.667734 4.469740 2.191958 8 N 2.556676 5.269122 7.423805 2.780963 4.364289 9 N 9.351797 12.709418 13.192521 9.045850 10.163843 10 C 7.179431 5.892452 6.231696 4.054999 2.080883 11 C 6.601077 4.081224 5.237265 3.779110 1.347518 12 C 4.085563 3.020716 5.826395 2.423343 1.443769 13 C 4.035292 2.888579 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718258 3.812575 5.602848 2.952740 5.054448 16 C 1.739513 4.226185 7.166575 2.939954 4.253716 17 C 1.715735 6.330049 9.535971 4.994580 5.905689 18 C 2.544208 6.351223 8.793632 4.094433 5.323414 19 C 8.192198 11.590950 12.288608 8.010117 9.161436 20 C 3.984200 7.639254 9.498605 4.775619 6.034157 21 C 4.702320 8.726743 10.852338 6.096156 7.023271 22 C 6.076496 9.955767 11.653974 6.985385 7.936009 23 C 6.767347 10.230078 11.244399 6.794672 7.990464 24 C 6.296803 9.323630 9.942863 5.638587 7.133624 25 C 4.981335 8.001720 9.000084 4.499730 6.108578 26 C 5.261456 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643859 3.670735 28 C 7.592376 4.081050 1.341955 4.029756 4.695451 29 C 7.833945 3.618052 2.350530 4.942726 5.176548 30 C 6.917089 2.344368 3.608288 4.794486 4.743188 31 C 5.596690 1.356071 4.067210 3.683607 3.709831 32 H 7.954234 6.967479 6.899106 4.785027 3.122805 33 H 6.805572 3.486278 4.993073 4.257187 2.137746 34 H 4.132651 4.786502 5.737792 0.975652 3.188611 35 H 2.838790 2.285956 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058719 6.829346 37 H 4.426881 8.731028 11.375549 6.594086 7.267441 38 H 6.775037 10.816688 12.700898 8.005869 8.782141 39 H 7.122246 9.768153 9.788131 5.827928 7.466721 40 H 4.922781 7.383832 7.992983 3.651914 5.615154 41 H 6.564184 4.514709 2.591989 2.242776 3.770300 42 H 8.867639 4.506202 2.593014 5.986460 6.146334 43 H 7.354613 2.554323 4.508660 5.764024 5.476174 44 H 4.164265 2.314244 6.132164 3.359783 2.074628 45 H 3.481063 3.835658 6.773971 2.735913 2.038921 46 H 4.215635 4.653042 5.478085 2.613223 5.170097 47 H 3.470110 4.394506 6.577954 3.936961 5.960059 48 H 4.611239 3.475405 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406673 0.000000 9 N 9.158971 11.224360 7.634765 0.000000 10 C 1.321493 1.358091 5.699109 9.908451 0.000000 11 C 2.204736 1.319930 5.655042 11.321339 2.084722 12 C 2.427756 3.601762 3.378379 10.062885 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294137 14 C 4.601690 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932299 3.173262 10.363429 6.779839 16 C 4.681171 6.415649 1.303872 8.895479 5.954638 17 C 5.979674 8.013013 2.306442 7.761695 7.296478 18 C 5.196116 7.335216 1.378391 6.864398 6.497897 19 C 8.220319 10.347268 6.488971 1.162684 9.055944 20 C 5.585048 7.826868 2.462587 5.394847 6.797299 21 C 6.485794 8.745910 3.731872 4.832666 7.653205 22 C 7.216251 9.466056 4.877215 3.510044 8.270800 23 C 7.159043 9.356857 5.091051 2.592507 8.116415 24 C 6.348271 8.498290 4.251783 3.513082 7.307341 25 C 5.511375 7.695785 2.870743 4.835946 6.608324 26 C 4.061646 4.396080 4.436534 11.371213 4.692279 27 C 4.445012 4.492918 5.196917 11.546152 4.820968 28 C 5.540774 5.088475 6.546517 12.862532 5.686716 29 C 6.233803 5.569528 7.218166 13.948934 6.370605 30 C 5.967483 5.487230 6.696536 13.814749 6.273244 31 C 4.950144 4.922779 5.370147 12.591629 5.485177 32 H 2.100013 2.149920 6.310266 9.592530 1.081600 33 H 3.233525 2.147043 6.159792 12.272556 3.144871 34 H 3.195945 4.960901 1.948208 8.181640 4.320576 35 H 5.083251 6.149412 3.323127 10.952243 6.148009 36 H 6.845836 8.901752 3.349730 7.715256 8.146523 37 H 6.841678 9.064074 4.071605 5.636332 8.036586 38 H 8.041034 10.273424 5.836187 3.489287 9.063448 39 H 6.622296 8.649551 4.892468 3.495359 7.458246 40 H 5.113764 7.185636 2.522732 5.651199 6.187066 41 H 4.224869 4.530433 4.941354 10.740959 4.604364 42 H 7.184556 6.300261 8.291610 14.951853 7.201580 43 H 6.762877 6.169279 7.455341 14.724581 7.046111 44 H 3.255140 3.966814 4.099982 10.999763 4.117017 45 H 2.502610 4.183026 2.764913 9.243829 3.735767 46 H 5.630407 6.945453 2.992419 9.638415 6.652176 47 H 6.629851 7.923927 3.467616 10.533753 7.737186 48 H 6.094501 6.953720 4.181362 11.328549 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969353 2.523792 1.504031 2.481516 17 C 7.206066 4.787683 4.820748 3.915364 4.675152 18 C 6.660397 4.388098 4.276857 3.672041 4.348345 19 C 10.358204 8.983888 8.944998 8.925040 9.262443 20 C 7.370174 5.371400 5.292237 4.935458 5.478745 21 C 8.355587 6.411043 6.535316 6.147791 6.770606 22 C 9.234024 7.494113 7.604129 7.346401 7.885143 23 C 9.239076 7.691987 7.643406 7.547166 7.933259 24 C 8.355110 6.849549 6.613108 6.601601 6.869262 25 C 7.379580 5.649123 5.356459 5.239249 5.559519 26 C 3.316252 2.517183 1.524913 2.537656 2.999823 27 C 3.716689 3.582795 2.533334 3.623907 3.667928 28 C 4.391823 4.724888 3.809145 4.772100 4.662102 29 C 4.720399 5.084928 4.352898 5.125935 5.100763 30 C 4.405558 4.397896 3.851229 4.424035 4.641588 31 C 3.710748 3.113914 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914856 34 H 4.332838 2.645476 1.924004 2.496189 3.096271 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126038 5.746073 5.880037 4.951644 5.674306 37 H 8.595634 6.557733 6.822873 6.312835 7.049859 38 H 10.069704 8.353895 8.565204 8.278065 8.865379 39 H 8.606307 7.310199 6.957035 7.078428 7.210498 40 H 6.832206 5.163111 4.640637 4.613832 4.784988 41 H 3.981557 3.819017 2.722644 3.864017 3.820954 42 H 5.553794 6.132875 5.436723 6.177139 6.065359 43 H 5.064021 5.079076 4.700319 5.098260 5.354078 44 H 2.736726 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553813 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579040 8.991055 8.560669 12.937365 9.560425 30 C 5.872797 8.217197 7.969605 12.752487 9.104712 31 C 4.530557 6.854906 6.616138 11.508988 7.774887 32 H 6.732512 7.881463 6.995804 8.833183 7.081985 33 H 5.738240 7.638296 7.222408 11.280774 8.078420 34 H 2.456341 4.208231 3.193650 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893436 7.143097 6.287792 9.791646 6.922746 42 H 7.643646 10.057944 9.637376 13.955939 10.631109 43 H 6.516693 8.774817 8.669026 13.644165 9.878810 44 H 3.395143 5.153349 5.022543 9.905044 6.144480 45 H 2.546477 3.916761 3.536378 8.150711 4.488632 46 H 2.767613 4.804088 4.193184 8.574664 5.087831 47 H 2.691685 4.484099 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045114 9.089723 9.051081 7.944784 6.731788 27 C 8.715126 9.626720 9.389013 8.169875 7.082040 28 C 10.098534 11.010785 10.749381 9.508558 8.444396 29 C 10.856255 11.868239 11.733486 10.547297 9.401782 30 C 10.335012 11.446570 11.474317 10.382481 9.148622 31 C 8.979812 10.114769 10.203111 9.163164 7.898203 32 H 7.841741 8.290620 8.035551 7.286134 6.779560 33 H 9.094803 10.055922 10.113136 9.207993 8.153800 34 H 5.126612 6.019088 5.867299 4.751589 3.563657 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933483 4.253049 5.274651 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269418 9.066389 8.697493 7.426882 6.440320 42 H 11.933850 12.934972 12.771601 11.564917 10.440994 43 H 11.062532 12.226330 12.337346 11.291467 10.024940 44 H 7.106626 8.266940 8.584635 7.808217 6.570915 45 H 5.425549 6.531667 6.839307 6.122524 4.929104 46 H 6.445980 7.431447 7.308689 6.148405 4.918913 47 H 6.776869 7.930190 8.081763 7.112739 5.802154 48 H 7.834088 8.936217 8.936425 7.821870 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668394 5.665729 6.508019 7.280141 7.282978 33 H 3.139217 3.621657 4.036800 4.063078 3.627602 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302249 8.319305 9.606203 10.030532 9.211743 37 H 8.342857 9.153807 10.523848 11.167536 10.521939 38 H 10.066848 10.649170 12.035349 12.863316 12.395613 39 H 8.171941 8.212984 9.498147 10.629546 10.606143 40 H 5.914454 6.148829 7.488512 8.494853 8.333493 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913798 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323271 3.655702 4.738557 5.443713 5.226126 47 H 4.009957 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528041 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437307 4.951184 4.913305 0.000000 35 H 2.828815 7.122950 4.811890 3.496324 0.000000 36 H 7.851825 8.679502 8.565691 5.249566 5.203898 37 H 9.143879 8.289832 9.273528 5.652604 6.815303 38 H 11.048032 9.038254 10.897384 7.041279 8.943654 39 H 9.463354 7.351791 9.479921 5.038557 8.087418 40 H 7.142121 6.430606 7.563411 2.781935 5.629960 41 H 3.369128 5.308153 4.159712 3.167093 4.521331 42 H 3.390762 8.069730 4.830283 6.932729 6.061381 43 H 2.135737 8.075743 4.155202 6.558953 4.571771 44 H 2.797203 5.152399 2.705775 3.635797 2.575766 45 H 4.102271 4.582242 3.800278 2.549825 3.015032 46 H 4.249167 7.395450 6.230514 2.672552 3.062344 47 H 4.431903 8.581357 6.845223 3.908532 2.517634 48 H 3.069277 7.893232 5.738731 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819051 10.110459 7.368342 5.462807 42 H 11.093414 12.250834 13.935289 11.606036 9.513842 43 H 9.719738 11.165984 13.144021 11.567580 9.251578 44 H 6.045233 7.113524 9.073831 8.325105 6.128008 45 H 4.822872 5.519134 7.348664 6.698216 4.618246 46 H 5.815421 6.883759 8.458289 6.373312 4.036046 47 H 5.374425 6.967102 8.861973 7.529172 5.141312 48 H 6.704221 8.114519 9.926684 8.087034 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518983 0.000000 45 H 4.568348 7.196537 6.079197 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768276 4.400703 47 H 4.899462 6.879769 5.990691 4.923654 4.818290 48 H 3.557225 5.138039 4.550293 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819698556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000014 -0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2253 201. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000001024 -0.000000700 2 9 -0.000000021 -0.000000183 -0.000000209 3 9 0.000000963 0.000001263 0.000000543 4 8 0.000000211 0.000000349 0.000000081 5 7 -0.000000391 0.000000395 0.000000583 6 7 -0.000000732 0.000000162 0.000000783 7 7 -0.000000901 0.000000690 0.000000997 8 7 0.000000115 -0.000000325 -0.000000490 9 7 -0.000000297 -0.000000083 0.000000122 10 6 -0.000001009 0.000000662 0.000000954 11 6 -0.000000621 0.000000450 0.000000717 12 6 -0.000000304 0.000000017 0.000000224 13 6 0.000000009 -0.000000045 -0.000000004 14 6 0.000000295 -0.000000210 -0.000000424 15 6 0.000000732 -0.000000099 -0.000000542 16 6 0.000000137 -0.000000470 -0.000000508 17 6 -0.000000374 -0.000000966 -0.000000694 18 6 -0.000000138 -0.000000614 -0.000000318 19 6 -0.000000344 -0.000000146 -0.000000027 20 6 -0.000000103 -0.000000538 -0.000000314 21 6 -0.000000512 -0.000000738 -0.000000462 22 6 -0.000000504 -0.000000671 -0.000000272 23 6 -0.000000110 -0.000000352 -0.000000110 24 6 0.000000046 -0.000000016 0.000000008 25 6 0.000000013 -0.000000087 -0.000000162 26 6 0.000000371 0.000000323 0.000000081 27 6 0.000000503 0.000000691 0.000000322 28 6 0.000000708 0.000000906 0.000000365 29 6 0.000000655 0.000000752 0.000000292 30 6 0.000000372 0.000000372 0.000000156 31 6 0.000000282 0.000000187 -0.000000058 32 1 -0.000000962 0.000000763 0.000001237 33 1 -0.000000550 0.000000417 0.000000707 34 1 0.000000125 0.000000166 0.000000037 35 1 0.000000208 -0.000000440 -0.000000456 36 1 -0.000000373 -0.000001225 -0.000000866 37 1 -0.000000636 -0.000001060 -0.000000522 38 1 -0.000000710 -0.000000855 -0.000000276 39 1 0.000000208 0.000000271 0.000000094 40 1 0.000000283 0.000000069 -0.000000108 41 1 0.000000602 0.000000814 0.000000370 42 1 0.000000794 0.000000931 0.000000330 43 1 0.000000362 0.000000242 0.000000009 44 1 -0.000000482 -0.000000214 0.000000120 45 1 -0.000000534 -0.000000239 0.000000155 46 1 0.000000897 0.000000054 -0.000000443 47 1 0.000000899 -0.000000358 -0.000000824 48 1 0.000000909 0.000000013 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000048 Search for a local minimum. Step number 163 out of a maximum of 270 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 163 DE= -1.05D-11 DEPred=-1.78D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.19525635D-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= 2.47670436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003761 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 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2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.843263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687833 2 9 0 -2.023072 10.801315 2.789515 3 9 0 2.366677 9.389048 -0.064356 4 8 0 1.086725 8.436988 4.451642 5 7 0 1.114475 11.198074 5.101787 6 7 0 2.091501 10.926229 5.992995 7 7 0 2.730210 12.591036 4.598067 8 7 0 -0.482873 7.381292 6.490173 9 7 0 3.758082 4.204128 11.986496 10 6 0 3.034046 11.786225 5.648959 11 6 0 1.514401 12.187877 4.279500 12 6 0 -0.113711 10.439111 5.102066 13 6 0 -0.055712 9.197586 4.168442 14 6 0 -1.347736 8.334939 4.370523 15 6 0 -1.352043 7.106943 3.450613 16 6 0 -1.466694 7.890383 5.802420 17 6 0 -2.180350 7.281625 8.048478 18 6 0 -0.859631 7.036327 7.770414 19 6 0 2.978134 4.688870 11.273377 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105090 6.381584 10.065753 22 6 0 0.823495 5.805735 10.917168 23 6 0 2.016632 5.283167 10.397749 24 6 0 2.264240 5.348900 9.020070 25 6 0 1.326476 5.924122 8.176602 26 6 0 0.056268 9.652057 2.717141 27 6 0 1.174311 9.306643 1.956445 28 6 0 1.280405 9.737405 0.642400 29 6 0 0.304996 10.513591 0.034952 30 6 0 -0.814912 10.866137 0.781479 31 6 0 -0.918332 10.434432 2.093904 32 1 0 3.973749 11.838082 6.181995 33 1 0 0.894725 12.578358 3.484232 34 1 0 0.938634 8.021948 5.322106 35 1 0 -2.212219 8.961761 4.133343 36 1 0 -2.730403 7.073618 8.954852 37 1 0 -1.012244 6.804129 10.485758 38 1 0 0.637291 5.764828 11.985027 39 1 0 3.188327 4.946633 8.618766 40 1 0 1.513944 5.969542 7.109693 41 1 0 1.956503 8.704825 2.401816 42 1 0 0.423445 10.832041 -0.994592 43 1 0 -1.610085 11.470840 0.359342 44 1 0 -0.937207 11.094419 4.812072 45 1 0 -0.271810 10.114797 6.132283 46 1 0 -0.462541 6.499243 3.630764 47 1 0 -2.238542 6.494190 3.634459 48 1 0 -1.357621 7.412364 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245415 4.789460 0.000000 5 N 5.432462 3.917681 5.615124 2.836733 0.000000 6 N 5.892396 5.216090 6.255409 3.095426 1.350085 7 N 7.619864 5.391443 5.667722 4.469742 2.191957 8 N 2.556675 5.269121 7.423804 2.780961 4.364283 9 N 9.351799 12.709409 13.192514 9.045843 10.163816 10 C 7.179463 5.892445 6.231678 4.054999 2.080882 11 C 6.601102 4.081216 5.237261 3.779114 1.347518 12 C 4.085587 3.020718 5.826394 2.423343 1.443769 13 C 4.035302 2.888580 4.880697 1.401383 2.498485 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718242 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253721 17 C 1.715735 6.330059 9.535972 4.994585 5.905713 18 C 2.544208 6.351227 8.793633 4.094435 5.323421 19 C 8.192200 11.590943 12.288602 8.010111 9.161413 20 C 3.984201 7.639254 9.498604 4.775619 6.034154 21 C 4.702319 8.726759 10.852354 6.096175 7.023310 22 C 6.076496 9.955778 11.653987 6.985400 7.936035 23 C 6.767349 10.230073 11.244395 6.794667 7.990446 24 C 6.296806 9.323610 9.942841 5.638561 7.133564 25 C 4.981338 8.001700 9.000062 4.499701 6.108519 26 C 5.261463 2.376907 3.625450 2.355149 3.032574 27 C 6.423565 3.626473 2.347800 2.643857 3.670731 28 C 7.592379 4.081050 1.341955 4.029754 4.695446 29 C 7.833951 3.618052 2.350530 4.942725 5.176542 30 C 6.917098 2.344368 3.608288 4.794485 4.743183 31 C 5.596700 1.356071 4.067210 3.683607 3.709826 32 H 7.954269 6.967472 6.899083 4.785025 3.122804 33 H 6.805592 3.486267 4.993078 4.257193 2.137746 34 H 4.132655 4.786502 5.737790 0.975652 3.188610 35 H 2.838792 2.285959 6.226519 3.355552 4.123818 36 H 2.450924 7.239297 10.615439 6.058724 6.829373 37 H 4.426879 8.731061 11.375580 6.594123 7.267519 38 H 6.775036 10.816709 12.700920 8.005893 8.782190 39 H 7.122249 9.768119 9.788093 5.827884 7.466627 40 H 4.922786 7.383797 7.992943 3.651854 5.615052 41 H 6.564186 4.514709 2.591989 2.242774 3.770298 42 H 8.867644 4.506202 2.593014 5.986458 6.146327 43 H 7.354623 2.554323 4.508660 5.764023 5.476168 44 H 4.164287 2.314249 6.132168 3.359784 2.074627 45 H 3.481095 3.835665 6.773969 2.735911 2.038921 46 H 4.215620 4.653040 5.478079 2.613221 5.170097 47 H 3.470084 4.394506 6.577954 3.936960 5.960058 48 H 4.611224 3.475401 4.884449 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409214 6.406669 0.000000 9 N 9.158941 11.224332 7.634765 0.000000 10 C 1.321493 1.358091 5.699105 9.908420 0.000000 11 C 2.204736 1.319930 5.655036 11.321313 2.084721 12 C 2.427756 3.601762 3.378369 10.062861 3.467302 13 C 3.305711 4.411513 2.978561 10.030036 4.294135 14 C 4.601690 5.898795 2.479990 10.056641 5.722394 15 C 5.736606 6.932296 3.173271 10.363446 6.779837 16 C 4.681178 6.415654 1.303872 8.895480 5.954645 17 C 5.979705 8.013039 2.306442 7.761698 7.296509 18 C 5.196128 7.335226 1.378391 6.864399 6.497909 19 C 8.220292 10.347244 6.488971 1.162684 9.055918 20 C 5.585049 7.826869 2.462587 5.394848 6.797301 21 C 6.485844 8.745960 3.731877 4.832666 7.653260 22 C 7.216286 9.466093 4.877219 3.510044 8.270842 23 C 7.159024 9.356840 5.091051 2.592507 8.116397 24 C 6.348199 8.498222 4.251780 3.513082 7.307267 25 C 5.511305 7.695722 2.870737 4.835946 6.608255 26 C 4.061638 4.396072 4.436533 11.371205 4.692270 27 C 4.445001 4.492909 5.196915 11.546144 4.820955 28 C 5.540762 5.088462 6.546516 12.862525 5.686700 29 C 6.233790 5.569512 7.218165 13.948926 6.370588 30 C 5.967474 5.487214 6.696535 13.814740 6.273230 31 C 4.950138 4.922767 5.370146 12.591620 5.485166 32 H 2.100013 2.149920 6.310264 9.592496 1.081600 33 H 3.233526 2.147043 6.159785 12.272531 3.144870 34 H 3.195942 4.960902 1.948205 8.181634 4.320575 35 H 5.083251 6.149407 3.323127 10.952241 6.148006 36 H 6.845872 8.901785 3.349730 7.715262 8.146561 37 H 6.841773 9.064169 4.071615 5.636331 8.036688 38 H 8.041097 10.273491 5.836193 3.489287 9.063521 39 H 6.622181 8.649439 4.892462 3.495360 7.458122 40 H 5.113642 7.185524 2.522722 5.651199 6.186942 41 H 4.224858 4.530428 4.941352 10.740952 4.604353 42 H 7.184543 6.300244 8.291610 14.951845 7.201561 43 H 6.762868 6.169262 7.455341 14.724572 7.046096 44 H 3.255140 3.966813 4.099970 10.999737 4.117016 45 H 2.502611 4.183026 2.764901 9.243800 3.735767 46 H 5.630406 6.945450 2.992432 9.638437 6.652174 47 H 6.629851 7.923924 3.467625 10.533774 7.737185 48 H 6.094499 6.953716 4.181370 11.328566 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206087 4.787699 4.820755 3.915364 4.675144 18 C 6.660403 4.388100 4.276859 3.672043 4.348348 19 C 10.358182 8.983867 8.944990 8.925042 9.262459 20 C 7.370172 5.371394 5.292236 4.935459 5.478754 21 C 8.355627 6.411068 6.535334 6.147798 6.770607 22 C 9.234052 7.494128 7.604141 7.346406 7.885147 23 C 9.239060 7.691969 7.643399 7.547168 7.933273 24 C 8.355051 6.849501 6.613083 6.601598 6.869285 25 C 7.379522 5.649075 5.356432 5.239245 5.559542 26 C 3.316247 2.517184 1.524913 2.537656 2.999822 27 C 3.716686 3.582794 2.533334 3.623907 3.667926 28 C 4.391817 4.724888 3.809145 4.772100 4.662100 29 C 4.720390 5.084929 4.352898 5.125936 5.100762 30 C 4.405547 4.397898 3.851229 4.424036 4.641587 31 C 3.710739 3.113916 2.564685 3.126540 3.619523 32 H 3.128936 4.453167 5.221415 6.623567 7.629429 33 H 1.081168 2.865433 3.577862 4.880651 5.914853 34 H 4.332839 2.645472 1.924003 2.496189 3.096275 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126064 5.746093 5.880045 4.951643 5.674295 37 H 8.595715 6.557789 6.822908 6.312847 7.049853 38 H 10.069758 8.353927 8.565226 8.278073 8.865379 39 H 8.606211 7.310127 6.956995 7.078422 7.210527 40 H 6.832106 5.163030 4.640587 4.613824 4.785021 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553785 6.132876 5.436723 6.177140 6.065358 43 H 5.064010 5.079077 4.700319 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725676 4.171983 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714994 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314054 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385977 28 C 6.130567 8.535671 7.917333 11.890654 8.766154 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872800 8.217203 7.969608 12.752480 9.104712 31 C 4.530560 6.854913 6.616141 11.508981 7.774887 32 H 6.732520 7.881497 6.995820 8.833156 7.081990 33 H 5.738241 7.638312 7.222412 11.280753 8.078417 34 H 2.456341 4.208235 3.193653 7.119452 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867997 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893434 7.143098 6.287792 9.791640 6.922745 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516696 8.774825 8.669030 13.644157 9.878810 44 H 3.395143 5.153362 5.022541 9.905020 6.144470 45 H 2.546482 3.916784 3.536380 8.150685 4.488622 46 H 2.767613 4.804081 4.193190 8.574685 5.087843 47 H 2.691683 4.484083 4.393339 9.424752 5.576532 48 H 3.436137 5.708150 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944761 6.731764 27 C 8.715143 9.626733 9.389008 8.169852 7.082017 28 C 10.098550 11.010797 10.749376 9.508537 8.444374 29 C 10.856271 11.868251 11.733482 10.547276 9.401761 30 C 10.335028 11.446582 11.474312 10.382460 9.148601 31 C 8.979828 10.114780 10.203106 9.163142 7.898182 32 H 7.841803 8.290668 8.035533 7.286053 6.779487 33 H 9.094837 10.055945 10.113120 9.207939 8.153748 34 H 5.126631 6.019101 5.867295 4.751564 3.563628 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284445 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697488 7.426858 6.440295 42 H 11.933866 12.934984 12.771597 11.564896 10.440974 43 H 11.062548 12.226342 12.337341 11.291447 10.024921 44 H 7.106645 8.266950 8.584615 7.808169 6.570868 45 H 5.425575 6.531679 6.839285 6.122470 4.929048 46 H 6.445984 7.431456 7.308709 6.148435 4.918943 47 H 6.776861 7.930188 8.081780 7.112773 5.802188 48 H 7.834091 8.936223 8.936440 7.821891 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665714 6.507999 7.280121 7.282962 33 H 3.139216 3.621661 4.036802 4.063075 3.627594 34 H 3.197134 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053845 4.100500 36 H 7.302255 8.319308 9.606206 10.030537 9.211750 37 H 8.342891 9.153840 10.523880 11.167568 10.521971 38 H 10.066869 10.649193 12.035371 12.863338 12.395634 39 H 8.171902 8.212945 9.498109 10.629510 10.606108 40 H 5.914410 6.148785 7.488471 8.494815 8.333457 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323267 3.655697 4.738552 5.443708 5.226122 47 H 4.009956 4.730030 5.643921 5.965033 5.411112 48 H 2.667390 3.193273 3.931823 4.240541 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528030 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437306 4.951183 4.913307 0.000000 35 H 2.828818 7.122948 4.811883 3.496323 0.000000 36 H 7.851833 8.679545 8.565711 5.249572 5.203898 37 H 9.143912 8.289944 9.273598 5.652637 6.815314 38 H 11.048053 9.038337 10.897430 7.041301 8.943660 39 H 9.463319 7.351653 9.479835 5.038517 8.087408 40 H 7.142082 6.430476 7.563323 2.781873 5.629949 41 H 3.369128 5.308138 4.159719 3.167092 4.521332 42 H 3.390762 8.069708 4.830280 6.932728 6.061384 43 H 2.135737 8.075727 4.155191 6.558952 4.571774 44 H 2.797208 5.152398 2.705773 3.635793 2.575764 45 H 4.102275 4.582243 3.800278 2.549819 3.015035 46 H 4.249163 7.395448 6.230512 2.672557 3.062344 47 H 4.431904 8.581356 6.845220 3.908534 2.517635 48 H 3.069275 7.893228 5.738727 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220109 8.819083 10.110481 7.368301 5.462758 42 H 11.093418 12.250866 13.935311 11.606001 9.513806 43 H 9.719746 11.166016 13.144042 11.567546 9.251545 44 H 6.045248 7.113574 9.073857 8.325036 6.127934 45 H 4.822898 5.519195 7.348694 6.698139 4.618158 46 H 5.815412 6.883755 8.458293 6.373351 4.036090 47 H 5.374406 6.967077 8.861962 7.529220 5.141367 48 H 6.704210 8.114516 9.926687 8.087061 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496666 6.399377 6.061009 4.768274 4.400704 47 H 4.899460 6.879770 5.990693 4.923652 4.818293 48 H 3.557228 5.138039 4.550291 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823253249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000013 -0.000014 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2366 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000931 -0.000000844 2 9 0.000000046 -0.000000220 -0.000000139 3 9 0.000000931 0.000001277 0.000000548 4 8 0.000000259 0.000000293 0.000000209 5 7 -0.000000768 0.000000087 0.000000481 6 7 -0.000000640 0.000000553 0.000000626 7 7 -0.000000730 0.000000700 0.000001149 8 7 0.000000053 -0.000000372 -0.000000167 9 7 -0.000000326 -0.000000090 0.000000105 10 6 -0.000000638 0.000000598 0.000001115 11 6 -0.000000670 0.000000474 0.000000803 12 6 -0.000000492 -0.000000141 0.000000118 13 6 0.000000217 0.000000224 0.000000025 14 6 0.000000251 -0.000000313 -0.000000325 15 6 0.000000793 -0.000000157 -0.000000564 16 6 -0.000000061 -0.000000460 -0.000000456 17 6 -0.000000104 -0.000000973 -0.000000740 18 6 -0.000000123 -0.000000642 -0.000000527 19 6 -0.000000231 -0.000000200 0.000000054 20 6 -0.000000213 -0.000000469 -0.000000374 21 6 -0.000000386 -0.000000765 -0.000000337 22 6 -0.000000449 -0.000000632 -0.000000288 23 6 -0.000000381 -0.000000214 -0.000000123 24 6 -0.000000007 -0.000000034 -0.000000097 25 6 0.000000126 -0.000000204 -0.000000134 26 6 0.000000224 0.000000319 0.000000105 27 6 0.000000582 0.000000702 0.000000250 28 6 0.000000724 0.000000900 0.000000389 29 6 0.000000648 0.000000764 0.000000249 30 6 0.000000446 0.000000385 0.000000022 31 6 0.000000187 0.000000146 0.000000088 32 1 -0.000000953 0.000000805 0.000001216 33 1 -0.000000591 0.000000405 0.000000674 34 1 0.000000181 0.000000165 0.000000088 35 1 0.000000138 -0.000000427 -0.000000486 36 1 -0.000000378 -0.000001252 -0.000000825 37 1 -0.000000642 -0.000001004 -0.000000524 38 1 -0.000000685 -0.000000832 -0.000000360 39 1 0.000000203 0.000000233 0.000000097 40 1 0.000000267 0.000000042 -0.000000114 41 1 0.000000583 0.000000839 0.000000357 42 1 0.000000787 0.000000927 0.000000350 43 1 0.000000337 0.000000248 0.000000003 44 1 -0.000000502 -0.000000222 0.000000066 45 1 -0.000000522 -0.000000244 0.000000044 46 1 0.000000856 0.000000071 -0.000000460 47 1 0.000000856 -0.000000379 -0.000000825 48 1 0.000000913 0.000000022 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000049 Search for a local minimum. Step number 164 out of a maximum of 270 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 164 DE= 1.05D-11 DEPred=-1.84D-11 R=-5.67D-01 Trust test=-5.67D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.12916973D-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= 2.47670428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003576 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 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-0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.689076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975979 6.687837 2 9 0 -2.023079 10.801299 2.789507 3 9 0 2.366687 9.389063 -0.064353 4 8 0 1.086733 8.437002 4.451647 5 7 0 1.114459 11.198086 5.101791 6 7 0 2.091477 10.926251 5.993010 7 7 0 2.730190 12.591057 4.598085 8 7 0 -0.482868 7.381285 6.490169 9 7 0 3.758069 4.204091 11.986488 10 6 0 3.034020 11.786252 5.648983 11 6 0 1.514386 12.187889 4.279506 12 6 0 -0.113724 10.439116 5.102061 13 6 0 -0.055710 9.197589 4.168441 14 6 0 -1.347728 8.334932 4.370519 15 6 0 -1.352021 7.106932 3.450614 16 6 0 -1.466688 7.890382 5.802417 17 6 0 -2.180338 7.281646 8.048483 18 6 0 -0.859624 7.036332 7.770413 19 6 0 2.978125 4.688841 11.273370 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105058 6.381636 10.065758 22 6 0 0.823522 5.805778 10.917171 23 6 0 2.016628 5.283148 10.397743 24 6 0 2.264210 5.348828 9.020058 25 6 0 1.326450 5.924059 8.176591 26 6 0 0.056270 9.652058 2.717139 27 6 0 1.174318 9.306652 1.956446 28 6 0 1.280411 9.737413 0.642401 29 6 0 0.304996 10.513589 0.034949 30 6 0 -0.814916 10.866127 0.781473 31 6 0 -0.918335 10.434424 2.093899 32 1 0 3.973718 11.838116 6.182028 33 1 0 0.894717 12.578364 3.484231 34 1 0 0.938641 8.021958 5.322109 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730387 7.073648 8.954861 37 1 0 -1.012187 6.804232 10.485767 38 1 0 0.637340 5.764913 11.985036 39 1 0 3.188273 4.946512 8.618747 40 1 0 1.513898 5.969439 7.109676 41 1 0 1.956514 8.704841 2.401820 42 1 0 0.423445 10.832038 -0.994596 43 1 0 -1.610093 11.470823 0.359333 44 1 0 -0.937221 11.094418 4.812059 45 1 0 -0.271828 10.114802 6.132277 46 1 0 -0.462516 6.499239 3.630771 47 1 0 -2.238517 6.494174 3.634456 48 1 0 -1.357595 7.412350 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647760 4.245414 4.789463 0.000000 5 N 5.432435 3.917683 5.615129 2.836730 0.000000 6 N 5.892364 5.216092 6.255424 3.095428 1.350085 7 N 7.619836 5.391452 5.667735 4.469740 2.191958 8 N 2.556676 5.269122 7.423806 2.780963 4.364289 9 N 9.351797 12.709417 13.192522 9.045850 10.163842 10 C 7.179432 5.892452 6.231697 4.054999 2.080883 11 C 6.601079 4.081224 5.237266 3.779110 1.347518 12 C 4.085564 3.020715 5.826395 2.423343 1.443769 13 C 4.035293 2.888578 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718257 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226185 7.166575 2.939954 4.253716 17 C 1.715735 6.330049 9.535972 4.994580 5.905691 18 C 2.544208 6.351223 8.793632 4.094433 5.323414 19 C 8.192198 11.590950 12.288608 8.010117 9.161436 20 C 3.984200 7.639254 9.498606 4.775619 6.034157 21 C 4.702320 8.726743 10.852340 6.096157 7.023273 22 C 6.076496 9.955767 11.653976 6.985386 7.936011 23 C 6.767347 10.230078 11.244400 6.794672 7.990464 24 C 6.296803 9.323629 9.942862 5.638586 7.133622 25 C 4.981335 8.001718 9.000083 4.499728 6.108575 26 C 5.261456 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643859 3.670736 28 C 7.592376 4.081050 1.341955 4.029756 4.695452 29 C 7.833945 3.618052 2.350530 4.942727 5.176549 30 C 6.917089 2.344368 3.608288 4.794486 4.743188 31 C 5.596690 1.356071 4.067210 3.683607 3.709831 32 H 7.954236 6.967479 6.899107 4.785026 3.122805 33 H 6.805573 3.486278 4.993073 4.257187 2.137746 34 H 4.132651 4.786502 5.737792 0.975652 3.188611 35 H 2.838790 2.285956 6.226516 3.355553 4.123819 36 H 2.450925 7.239286 10.615438 6.058719 6.829347 37 H 4.426881 8.731029 11.375551 6.594089 7.267446 38 H 6.775037 10.816689 12.700900 8.005870 8.782144 39 H 7.122246 9.768150 9.788130 5.827925 7.466717 40 H 4.922781 7.383829 7.992982 3.651911 5.615149 41 H 6.564184 4.514709 2.591989 2.242777 3.770301 42 H 8.867639 4.506202 2.593014 5.986460 6.146334 43 H 7.354613 2.554323 4.508660 5.764024 5.476174 44 H 4.164266 2.314244 6.132164 3.359783 2.074628 45 H 3.481064 3.835658 6.773971 2.735913 2.038921 46 H 4.215634 4.653042 5.478085 2.613223 5.170097 47 H 3.470109 4.394506 6.577953 3.936961 5.960059 48 H 4.611238 3.475405 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409218 6.406673 0.000000 9 N 9.158970 11.224359 7.634765 0.000000 10 C 1.321493 1.358091 5.699108 9.908450 0.000000 11 C 2.204736 1.319930 5.655042 11.321339 2.084722 12 C 2.427757 3.601762 3.378378 10.062885 3.467303 13 C 3.305713 4.411515 2.978564 10.030045 4.294137 14 C 4.601689 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932299 3.173262 10.363429 6.779839 16 C 4.681171 6.415649 1.303872 8.895479 5.954639 17 C 5.979676 8.013014 2.306442 7.761695 7.296479 18 C 5.196116 7.335217 1.378391 6.864398 6.497897 19 C 8.220318 10.347267 6.488971 1.162684 9.055943 20 C 5.585049 7.826868 2.462587 5.394847 6.797299 21 C 6.485797 8.745913 3.731873 4.832666 7.653208 22 C 7.216253 9.466058 4.877215 3.510044 8.270803 23 C 7.159043 9.356856 5.091051 2.592507 8.116414 24 C 6.348268 8.498287 4.251783 3.513082 7.307338 25 C 5.511371 7.695782 2.870742 4.835946 6.608321 26 C 4.061646 4.396080 4.436534 11.371213 4.692279 27 C 4.445012 4.492918 5.196917 11.546152 4.820969 28 C 5.540775 5.088475 6.546517 12.862533 5.686717 29 C 6.233803 5.569529 7.218166 13.948934 6.370606 30 C 5.967484 5.487230 6.696536 13.814749 6.273244 31 C 4.950144 4.922779 5.370147 12.591629 5.485177 32 H 2.100013 2.149920 6.310266 9.592529 1.081600 33 H 3.233525 2.147043 6.159792 12.272555 3.144871 34 H 3.195944 4.960900 1.948208 8.181640 4.320576 35 H 5.083251 6.149412 3.323127 10.952243 6.148009 36 H 6.845837 8.901754 3.349730 7.715257 8.146525 37 H 6.841683 9.064079 4.071606 5.636332 8.036591 38 H 8.041038 10.273427 5.836188 3.489287 9.063452 39 H 6.622291 8.649546 4.892468 3.495359 7.458240 40 H 5.113758 7.185630 2.522731 5.651199 6.187060 41 H 4.224870 4.530434 4.941354 10.740959 4.604365 42 H 7.184556 6.300262 8.291610 14.951853 7.201581 43 H 6.762877 6.169279 7.455341 14.724581 7.046111 44 H 3.255140 3.966814 4.099981 10.999763 4.117017 45 H 2.502610 4.183026 2.764913 9.243828 3.735767 46 H 5.630407 6.945453 2.992419 9.638415 6.652176 47 H 6.629851 7.923927 3.467616 10.533753 7.737186 48 H 6.094501 6.953720 4.181362 11.328549 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206067 4.787684 4.820748 3.915364 4.675151 18 C 6.660397 4.388098 4.276858 3.672041 4.348345 19 C 10.358204 8.983888 8.944998 8.925040 9.262443 20 C 7.370174 5.371400 5.292238 4.935458 5.478745 21 C 8.355590 6.411045 6.535317 6.147791 6.770606 22 C 9.234026 7.494115 7.604130 7.346401 7.885143 23 C 9.239076 7.691986 7.643405 7.547166 7.933259 24 C 8.355108 6.849547 6.613107 6.601601 6.869263 25 C 7.379577 5.649121 5.356457 5.239249 5.559520 26 C 3.316253 2.517183 1.524913 2.537656 2.999823 27 C 3.716690 3.582795 2.533334 3.623907 3.667927 28 C 4.391823 4.724888 3.809145 4.772100 4.662101 29 C 4.720399 5.084928 4.352898 5.125935 5.100763 30 C 4.405558 4.397896 3.851229 4.424035 4.641588 31 C 3.710748 3.113914 2.564684 3.126538 3.619524 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914857 34 H 4.332838 2.645476 1.924004 2.496189 3.096272 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126039 5.746074 5.880038 4.951644 5.674305 37 H 8.595639 6.557736 6.822875 6.312835 7.049858 38 H 10.069708 8.353898 8.565205 8.278065 8.865378 39 H 8.606303 7.310195 6.957033 7.078428 7.210499 40 H 6.832201 5.163107 4.640634 4.613832 4.784989 41 H 3.981558 3.819017 2.722645 3.864017 3.820954 42 H 5.553795 6.132875 5.436723 6.177139 6.065358 43 H 5.064022 5.079076 4.700319 5.098260 5.354078 44 H 2.736726 1.091636 2.188439 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763373 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553813 7.385979 28 C 6.130566 8.535668 7.917332 11.890661 8.766155 29 C 6.579040 8.991055 8.560669 12.937365 9.560425 30 C 5.872797 8.217197 7.969605 12.752487 9.104712 31 C 4.530557 6.854906 6.616138 11.508988 7.774887 32 H 6.732513 7.881464 6.995805 8.833182 7.081985 33 H 5.738240 7.638297 7.222409 11.280774 8.078420 34 H 2.456342 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744605 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893436 7.143097 6.287793 9.791647 6.922747 42 H 7.643646 10.057944 9.637376 13.955939 10.631109 43 H 6.516693 8.774817 8.669026 13.644164 9.878810 44 H 3.395143 5.153350 5.022543 9.905044 6.144480 45 H 2.546477 3.916763 3.536378 8.150711 4.488632 46 H 2.767613 4.804087 4.193184 8.574664 5.087831 47 H 2.691685 4.484098 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051081 7.944783 6.731787 27 C 8.715128 9.626722 9.389013 8.169874 7.082039 28 C 10.098535 11.010786 10.749381 9.508558 8.444395 29 C 10.856256 11.868240 11.733486 10.547296 9.401781 30 C 10.335013 11.446571 11.474317 10.382480 9.148621 31 C 8.979813 10.114769 10.203111 9.163163 7.898202 32 H 7.841744 8.290622 8.035551 7.286130 6.779556 33 H 9.094805 10.055923 10.113136 9.207990 8.153798 34 H 5.126613 6.019088 5.867299 4.751587 3.563656 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269419 9.066391 8.697493 7.426882 6.440319 42 H 11.933851 12.934973 12.771601 11.564916 10.440993 43 H 11.062532 12.226331 12.337346 11.291466 10.024939 44 H 7.106628 8.266942 8.584635 7.808215 6.570913 45 H 5.425551 6.531668 6.839307 6.122522 4.929101 46 H 6.445980 7.431447 7.308690 6.148406 4.918914 47 H 6.776868 7.930190 8.081763 7.112740 5.802156 48 H 7.834088 8.936217 8.936425 7.821870 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668395 5.665730 6.508020 7.280142 7.282978 33 H 3.139218 3.621658 4.036801 4.063079 3.627603 34 H 3.197135 3.610217 4.995924 5.879098 5.637521 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302249 8.319305 9.606203 10.030532 9.211743 37 H 8.342859 9.153809 10.523850 11.167538 10.521940 38 H 10.066849 10.649172 12.035350 12.863318 12.395614 39 H 8.171939 8.212983 9.498145 10.629545 10.606141 40 H 5.914452 6.148827 7.488510 8.494851 8.333491 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970035 4.038898 45 H 3.461929 4.492440 5.717571 6.137522 5.430520 46 H 3.323271 3.655702 4.738557 5.443713 5.226126 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528042 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437307 4.951183 4.913305 0.000000 35 H 2.828815 7.122950 4.811890 3.496324 0.000000 36 H 7.851825 8.679504 8.565692 5.249566 5.203898 37 H 9.143880 8.289837 9.273532 5.652606 6.815303 38 H 11.048033 9.038258 10.897387 7.041280 8.943654 39 H 9.463353 7.351784 9.479917 5.038555 8.087417 40 H 7.142119 6.430600 7.563407 2.781932 5.629959 41 H 3.369128 5.308154 4.159712 3.167094 4.521331 42 H 3.390762 8.069731 4.830284 6.932729 6.061381 43 H 2.135737 8.075743 4.155203 6.558953 4.571771 44 H 2.797203 5.152399 2.705775 3.635797 2.575766 45 H 4.102271 4.582243 3.800278 2.549825 3.015032 46 H 4.249167 7.395450 6.230515 2.672552 3.062344 47 H 4.431903 8.581357 6.845224 3.908532 2.517634 48 H 3.069277 7.893232 5.738731 3.764918 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110461 7.368341 5.462805 42 H 11.093414 12.250836 13.935291 11.606035 9.513841 43 H 9.719738 11.165985 13.144022 11.567578 9.251576 44 H 6.045234 7.113528 9.073834 8.325102 6.128004 45 H 4.822874 5.519137 7.348666 6.698213 4.618242 46 H 5.815420 6.883758 8.458289 6.373314 4.036047 47 H 5.374424 6.967100 8.861972 7.529174 5.141314 48 H 6.704220 8.114518 9.926684 8.087035 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518983 0.000000 45 H 4.568349 7.196537 6.079197 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768276 4.400703 47 H 4.899461 6.879769 5.990691 4.923654 4.818290 48 H 3.557225 5.138039 4.550293 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819552327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000011 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1401 613. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000001021 -0.000000685 2 9 -0.000000049 -0.000000171 -0.000000208 3 9 0.000000956 0.000001267 0.000000551 4 8 0.000000199 0.000000359 0.000000069 5 7 -0.000000377 0.000000379 0.000000607 6 7 -0.000000765 0.000000151 0.000000782 7 7 -0.000000877 0.000000725 0.000000997 8 7 0.000000071 -0.000000311 -0.000000506 9 7 -0.000000324 -0.000000067 0.000000100 10 6 -0.000001044 0.000000653 0.000000921 11 6 -0.000000607 0.000000429 0.000000730 12 6 -0.000000289 0.000000017 0.000000242 13 6 0.000000003 -0.000000032 0.000000010 14 6 0.000000299 -0.000000205 -0.000000428 15 6 0.000000744 -0.000000098 -0.000000537 16 6 0.000000243 -0.000000535 -0.000000449 17 6 -0.000000386 -0.000000977 -0.000000656 18 6 -0.000000131 -0.000000569 -0.000000439 19 6 -0.000000303 -0.000000168 0.000000001 20 6 -0.000000147 -0.000000532 -0.000000272 21 6 -0.000000489 -0.000000752 -0.000000424 22 6 -0.000000521 -0.000000658 -0.000000281 23 6 -0.000000145 -0.000000341 -0.000000064 24 6 0.000000076 -0.000000036 0.000000015 25 6 0.000000009 -0.000000077 -0.000000210 26 6 0.000000373 0.000000310 0.000000119 27 6 0.000000511 0.000000690 0.000000314 28 6 0.000000702 0.000000918 0.000000332 29 6 0.000000651 0.000000746 0.000000307 30 6 0.000000386 0.000000368 0.000000145 31 6 0.000000301 0.000000194 -0.000000087 32 1 -0.000000962 0.000000764 0.000001238 33 1 -0.000000559 0.000000425 0.000000691 34 1 0.000000117 0.000000169 0.000000023 35 1 0.000000200 -0.000000438 -0.000000461 36 1 -0.000000380 -0.000001222 -0.000000863 37 1 -0.000000622 -0.000001065 -0.000000531 38 1 -0.000000702 -0.000000856 -0.000000299 39 1 0.000000223 0.000000265 0.000000089 40 1 0.000000284 0.000000071 -0.000000116 41 1 0.000000615 0.000000805 0.000000378 42 1 0.000000794 0.000000928 0.000000342 43 1 0.000000367 0.000000238 0.000000013 44 1 -0.000000471 -0.000000213 0.000000125 45 1 -0.000000533 -0.000000236 0.000000144 46 1 0.000000893 0.000000057 -0.000000443 47 1 0.000000891 -0.000000362 -0.000000823 48 1 0.000000908 0.000000015 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000052 Search for a local minimum. Step number 165 out of a maximum of 270 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 165 DE= 1.82D-12 DEPred=-1.69D-11 R=-1.08D-01 Trust test=-1.08D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.42831644D-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= 2.47670436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003626 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 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0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.741807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975957 6.687832 2 9 0 -2.023072 10.801316 2.789515 3 9 0 2.366677 9.389047 -0.064355 4 8 0 1.086725 8.436988 4.451642 5 7 0 1.114476 11.198073 5.101787 6 7 0 2.091501 10.926229 5.992995 7 7 0 2.730211 12.591035 4.598067 8 7 0 -0.482874 7.381292 6.490173 9 7 0 3.758083 4.204130 11.986496 10 6 0 3.034046 11.786224 5.648959 11 6 0 1.514401 12.187876 4.279500 12 6 0 -0.113711 10.439111 5.102066 13 6 0 -0.055713 9.197586 4.168442 14 6 0 -1.347737 8.334939 4.370523 15 6 0 -1.352044 7.106943 3.450613 16 6 0 -1.466695 7.890383 5.802420 17 6 0 -2.180351 7.281624 8.048478 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978134 4.688871 11.273377 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105090 6.381584 10.065753 22 6 0 0.823495 5.805735 10.917168 23 6 0 2.016632 5.283168 10.397749 24 6 0 2.264241 5.348901 9.020070 25 6 0 1.326476 5.924123 8.176602 26 6 0 0.056268 9.652057 2.717141 27 6 0 1.174311 9.306642 1.956445 28 6 0 1.280406 9.737405 0.642401 29 6 0 0.304996 10.513591 0.034952 30 6 0 -0.814912 10.866137 0.781479 31 6 0 -0.918332 10.434432 2.093904 32 1 0 3.973750 11.838080 6.181995 33 1 0 0.894726 12.578358 3.484233 34 1 0 0.938633 8.021948 5.322106 35 1 0 -2.212219 8.961762 4.133343 36 1 0 -2.730403 7.073617 8.954852 37 1 0 -1.012244 6.804128 10.485758 38 1 0 0.637291 5.764828 11.985027 39 1 0 3.188328 4.946635 8.618766 40 1 0 1.513945 5.969543 7.109693 41 1 0 1.956503 8.704824 2.401817 42 1 0 0.423445 10.832041 -0.994592 43 1 0 -1.610084 11.470840 0.359342 44 1 0 -0.937206 11.094419 4.812072 45 1 0 -0.271810 10.114796 6.132283 46 1 0 -0.462542 6.499244 3.630763 47 1 0 -2.238542 6.494190 3.634459 48 1 0 -1.357622 7.412365 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789460 0.000000 5 N 5.432463 3.917681 5.615123 2.836732 0.000000 6 N 5.892397 5.216090 6.255409 3.095426 1.350085 7 N 7.619864 5.391443 5.667722 4.469742 2.191957 8 N 2.556675 5.269122 7.423804 2.780960 4.364282 9 N 9.351799 12.709409 13.192513 9.045843 10.163814 10 C 7.179464 5.892445 6.231678 4.054999 2.080882 11 C 6.601103 4.081216 5.237261 3.779114 1.347518 12 C 4.085588 3.020719 5.826394 2.423343 1.443769 13 C 4.035302 2.888580 4.880697 1.401383 2.498485 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718242 3.812574 5.602847 2.952739 5.054448 16 C 1.739513 4.226190 7.166574 2.939954 4.253721 17 C 1.715735 6.330060 9.535972 4.994585 5.905713 18 C 2.544208 6.351227 8.793632 4.094435 5.323420 19 C 8.192200 11.590943 12.288601 8.010111 9.161411 20 C 3.984201 7.639254 9.498604 4.775618 6.034154 21 C 4.702319 8.726759 10.852353 6.096175 7.023309 22 C 6.076496 9.955778 11.653986 6.985400 7.936034 23 C 6.767349 10.230073 11.244394 6.794667 7.990445 24 C 6.296806 9.323610 9.942840 5.638560 7.133563 25 C 4.981338 8.001700 9.000062 4.499700 6.108518 26 C 5.261463 2.376907 3.625450 2.355149 3.032574 27 C 6.423565 3.626473 2.347800 2.643856 3.670731 28 C 7.592380 4.081050 1.341955 4.029754 4.695446 29 C 7.833951 3.618052 2.350530 4.942725 5.176542 30 C 6.917099 2.344368 3.608288 4.794485 4.743182 31 C 5.596701 1.356071 4.067210 3.683607 3.709826 32 H 7.954269 6.967472 6.899082 4.785025 3.122804 33 H 6.805593 3.486267 4.993077 4.257193 2.137746 34 H 4.132655 4.786502 5.737790 0.975652 3.188610 35 H 2.838792 2.285959 6.226519 3.355552 4.123818 36 H 2.450924 7.239298 10.615439 6.058724 6.829373 37 H 4.426879 8.731062 11.375579 6.594123 7.267519 38 H 6.775035 10.816709 12.700920 8.005893 8.782190 39 H 7.122249 9.768119 9.788091 5.827883 7.466625 40 H 4.922786 7.383796 7.992942 3.651854 5.615050 41 H 6.564185 4.514709 2.591989 2.242774 3.770297 42 H 8.867645 4.506202 2.593014 5.986458 6.146327 43 H 7.354624 2.554323 4.508660 5.764023 5.476168 44 H 4.164288 2.314250 6.132168 3.359784 2.074627 45 H 3.481096 3.835665 6.773969 2.735911 2.038921 46 H 4.215620 4.653040 5.478079 2.613221 5.170096 47 H 3.470083 4.394506 6.577953 3.936960 5.960058 48 H 4.611224 3.475401 4.884449 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409214 6.406668 0.000000 9 N 9.158939 11.224330 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908418 0.000000 11 C 2.204736 1.319930 5.655036 11.321312 2.084721 12 C 2.427756 3.601762 3.378369 10.062860 3.467302 13 C 3.305711 4.411513 2.978561 10.030035 4.294135 14 C 4.601690 5.898795 2.479990 10.056641 5.722394 15 C 5.736606 6.932296 3.173271 10.363447 6.779837 16 C 4.681179 6.415654 1.303872 8.895480 5.954645 17 C 5.979705 8.013039 2.306442 7.761698 7.296509 18 C 5.196127 7.335226 1.378391 6.864399 6.497909 19 C 8.220291 10.347242 6.488971 1.162684 9.055916 20 C 5.585048 7.826868 2.462587 5.394848 6.797301 21 C 6.485844 8.745960 3.731877 4.832666 7.653260 22 C 7.216286 9.466092 4.877219 3.510044 8.270841 23 C 7.159022 9.356839 5.091051 2.592507 8.116396 24 C 6.348197 8.498220 4.251780 3.513082 7.307265 25 C 5.511304 7.695720 2.870737 4.835946 6.608253 26 C 4.061638 4.396072 4.436532 11.371205 4.692269 27 C 4.445000 4.492909 5.196915 11.546144 4.820955 28 C 5.540761 5.088461 6.546516 12.862524 5.686699 29 C 6.233790 5.569512 7.218165 13.948925 6.370588 30 C 5.967474 5.487214 6.696535 13.814740 6.273229 31 C 4.950138 4.922767 5.370146 12.591620 5.485166 32 H 2.100013 2.149920 6.310263 9.592494 1.081600 33 H 3.233526 2.147043 6.159785 12.272530 3.144870 34 H 3.195942 4.960902 1.948205 8.181634 4.320575 35 H 5.083251 6.149407 3.323126 10.952241 6.148006 36 H 6.845873 8.901785 3.349730 7.715262 8.146562 37 H 6.841773 9.064169 4.071615 5.636331 8.036689 38 H 8.041097 10.273490 5.836193 3.489287 9.063520 39 H 6.622178 8.649436 4.892462 3.495360 7.458119 40 H 5.113640 7.185522 2.522722 5.651199 6.186940 41 H 4.224858 4.530428 4.941351 10.740951 4.604353 42 H 7.184542 6.300243 8.291609 14.951845 7.201561 43 H 6.762868 6.169262 7.455341 14.724572 7.046096 44 H 3.255140 3.966813 4.099970 10.999736 4.117016 45 H 2.502611 4.183026 2.764901 9.243799 3.735767 46 H 5.630406 6.945450 2.992432 9.638438 6.652173 47 H 6.629851 7.923924 3.467626 10.533775 7.737185 48 H 6.094499 6.953715 4.181370 11.328567 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892320 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206087 4.787699 4.820755 3.915364 4.675144 18 C 6.660403 4.388100 4.276859 3.672043 4.348348 19 C 10.358180 8.983866 8.944989 8.925042 9.262459 20 C 7.370171 5.371393 5.292236 4.935459 5.478754 21 C 8.355627 6.411068 6.535333 6.147798 6.770607 22 C 9.234052 7.494127 7.604141 7.346406 7.885148 23 C 9.239058 7.691968 7.643399 7.547168 7.933274 24 C 8.355049 6.849500 6.613082 6.601598 6.869285 25 C 7.379521 5.649074 5.356431 5.239245 5.559542 26 C 3.316247 2.517184 1.524913 2.537657 2.999822 27 C 3.716686 3.582794 2.533334 3.623907 3.667926 28 C 4.391817 4.724888 3.809145 4.772100 4.662100 29 C 4.720390 5.084929 4.352898 5.125936 5.100762 30 C 4.405547 4.397898 3.851229 4.424037 4.641587 31 C 3.710739 3.113916 2.564685 3.126540 3.619523 32 H 3.128935 4.453167 5.221415 6.623567 7.629429 33 H 1.081168 2.865433 3.577862 4.880650 5.914853 34 H 4.332839 2.645472 1.924003 2.496189 3.096275 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126064 5.746093 5.880045 4.951643 5.674295 37 H 8.595715 6.557789 6.822908 6.312847 7.049853 38 H 10.069757 8.353926 8.565225 8.278073 8.865379 39 H 8.606209 7.310126 6.956994 7.078422 7.210528 40 H 6.832105 5.163029 4.640586 4.613824 4.785022 41 H 3.981557 3.819016 2.722644 3.864015 3.820953 42 H 5.553784 6.132876 5.436723 6.177140 6.065357 43 H 5.064009 5.079078 4.700319 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725676 4.171983 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553805 7.385977 28 C 6.130567 8.535671 7.917332 11.890653 8.766154 29 C 6.579042 8.991060 8.560671 12.937357 9.560424 30 C 5.872800 8.217203 7.969608 12.752480 9.104711 31 C 4.530560 6.854914 6.616141 11.508981 7.774887 32 H 6.732520 7.881498 6.995819 8.833154 7.081989 33 H 5.738241 7.638313 7.222412 11.280752 8.078416 34 H 2.456341 4.208235 3.193652 7.119452 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893434 7.143097 6.287792 9.791639 6.922745 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516697 8.774825 8.669030 13.644157 9.878810 44 H 3.395143 5.153362 5.022541 9.905019 6.144470 45 H 2.546483 3.916784 3.536380 8.150684 4.488622 46 H 2.767613 4.804080 4.193190 8.574686 5.087844 47 H 2.691683 4.484083 4.393339 9.424753 5.576532 48 H 3.436137 5.708150 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051075 7.944760 6.731764 27 C 8.715142 9.626732 9.389008 8.169851 7.082016 28 C 10.098550 11.010797 10.749376 9.508536 8.444374 29 C 10.856271 11.868250 11.733481 10.547275 9.401761 30 C 10.335028 11.446582 11.474312 10.382459 9.148601 31 C 8.979828 10.114780 10.203106 9.163142 7.898181 32 H 7.841802 8.290667 8.035532 7.286051 6.779485 33 H 9.094837 10.055945 10.113119 9.207938 8.153747 34 H 5.126631 6.019101 5.867295 4.751564 3.563628 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284445 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066401 8.697487 7.426857 6.440294 42 H 11.933866 12.934984 12.771596 11.564896 10.440974 43 H 11.062548 12.226341 12.337341 11.291446 10.024920 44 H 7.106645 8.266949 8.584614 7.808168 6.570867 45 H 5.425575 6.531679 6.839284 6.122469 4.929047 46 H 6.445984 7.431456 7.308710 6.148436 4.918943 47 H 6.776861 7.930189 8.081781 7.112774 5.802189 48 H 7.834091 8.936223 8.936440 7.821892 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668383 5.665713 6.507998 7.280120 7.282961 33 H 3.139216 3.621661 4.036802 4.063075 3.627594 34 H 3.197134 3.610215 4.995923 5.879096 5.637519 35 H 2.761914 4.040595 4.998673 5.053845 4.100500 36 H 7.302255 8.319308 9.606206 10.030537 9.211750 37 H 8.342891 9.153839 10.523880 11.167568 10.521972 38 H 10.066869 10.649192 12.035371 12.863338 12.395634 39 H 8.171902 8.212944 9.498108 10.629509 10.606107 40 H 5.914410 6.148784 7.488471 8.494815 8.333456 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323267 3.655696 4.738551 5.443708 5.226121 47 H 4.009956 4.730030 5.643921 5.965033 5.411112 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528029 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437306 4.951183 4.913306 0.000000 35 H 2.828818 7.122948 4.811883 3.496323 0.000000 36 H 7.851833 8.679545 8.565711 5.249571 5.203898 37 H 9.143912 8.289945 9.273598 5.652637 6.815314 38 H 11.048053 9.038337 10.897429 7.041301 8.943659 39 H 9.463318 7.351650 9.479833 5.038516 8.087408 40 H 7.142082 6.430474 7.563321 2.781873 5.629949 41 H 3.369128 5.308138 4.159719 3.167091 4.521332 42 H 3.390762 8.069707 4.830280 6.932727 6.061385 43 H 2.135737 8.075726 4.155191 6.558952 4.571775 44 H 2.797208 5.152398 2.705773 3.635793 2.575764 45 H 4.102275 4.582243 3.800278 2.549819 3.015035 46 H 4.249163 7.395447 6.230512 2.672557 3.062344 47 H 4.431904 8.581356 6.845220 3.908534 2.517635 48 H 3.069275 7.893228 5.738727 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220109 8.819082 10.110481 7.368300 5.462757 42 H 11.093419 12.250866 13.935311 11.606000 9.513806 43 H 9.719747 11.166016 13.144042 11.567545 9.251544 44 H 6.045248 7.113574 9.073857 8.325035 6.127933 45 H 4.822898 5.519195 7.348694 6.698137 4.618157 46 H 5.815412 6.883755 8.458293 6.373352 4.036091 47 H 5.374406 6.967078 8.861963 7.529221 5.141368 48 H 6.704210 8.114516 9.926688 8.087062 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768274 4.400705 47 H 4.899460 6.879770 5.990692 4.923652 4.818293 48 H 3.557228 5.138039 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823539382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000014 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2820 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3054 2482. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 -0.000000926 -0.000000860 2 9 0.000000070 -0.000000230 -0.000000141 3 9 0.000000937 0.000001274 0.000000541 4 8 0.000000270 0.000000285 0.000000230 5 7 -0.000000772 0.000000107 0.000000462 6 7 -0.000000612 0.000000558 0.000000624 7 7 -0.000000751 0.000000667 0.000001147 8 7 0.000000061 -0.000000383 -0.000000145 9 7 -0.000000300 -0.000000106 0.000000125 10 6 -0.000000614 0.000000609 0.000001147 11 6 -0.000000687 0.000000489 0.000000792 12 6 -0.000000500 -0.000000138 0.000000104 13 6 0.000000217 0.000000200 0.000000012 14 6 0.000000243 -0.000000312 -0.000000327 15 6 0.000000785 -0.000000158 -0.000000568 16 6 -0.000000110 -0.000000414 -0.000000503 17 6 -0.000000093 -0.000000972 -0.000000752 18 6 -0.000000102 -0.000000674 -0.000000452 19 6 -0.000000271 -0.000000177 0.000000028 20 6 -0.000000177 -0.000000480 -0.000000410 21 6 -0.000000408 -0.000000748 -0.000000386 22 6 -0.000000442 -0.000000640 -0.000000271 23 6 -0.000000336 -0.000000231 -0.000000160 24 6 -0.000000033 -0.000000018 -0.000000111 25 6 0.000000114 -0.000000205 -0.000000087 26 6 0.000000226 0.000000331 0.000000068 27 6 0.000000577 0.000000703 0.000000256 28 6 0.000000731 0.000000888 0.000000422 29 6 0.000000654 0.000000768 0.000000233 30 6 0.000000428 0.000000390 0.000000035 31 6 0.000000169 0.000000142 0.000000114 32 1 -0.000000952 0.000000804 0.000001216 33 1 -0.000000585 0.000000399 0.000000686 34 1 0.000000189 0.000000166 0.000000092 35 1 0.000000144 -0.000000428 -0.000000482 36 1 -0.000000376 -0.000001254 -0.000000827 37 1 -0.000000649 -0.000001001 -0.000000512 38 1 -0.000000691 -0.000000831 -0.000000337 39 1 0.000000192 0.000000237 0.000000104 40 1 0.000000268 0.000000039 -0.000000102 41 1 0.000000571 0.000000848 0.000000348 42 1 0.000000787 0.000000930 0.000000339 43 1 0.000000334 0.000000251 -0.000000001 44 1 -0.000000513 -0.000000223 0.000000061 45 1 -0.000000524 -0.000000248 0.000000052 46 1 0.000000858 0.000000069 -0.000000461 47 1 0.000000862 -0.000000375 -0.000000826 48 1 0.000000914 0.000000020 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000054 Search for a local minimum. Step number 166 out of a maximum of 270 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 166 DE= 8.19D-12 DEPred=-1.74D-11 R=-4.70D-01 Trust test=-4.70D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.76839642D-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= 2.47670427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003678 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.804199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975980 6.687837 2 9 0 -2.023079 10.801299 2.789507 3 9 0 2.366687 9.389063 -0.064353 4 8 0 1.086733 8.437002 4.451647 5 7 0 1.114459 11.198086 5.101791 6 7 0 2.091477 10.926252 5.993010 7 7 0 2.730190 12.591058 4.598085 8 7 0 -0.482868 7.381285 6.490169 9 7 0 3.758069 4.204090 11.986488 10 6 0 3.034020 11.786253 5.648983 11 6 0 1.514386 12.187889 4.279506 12 6 0 -0.113724 10.439116 5.102061 13 6 0 -0.055710 9.197589 4.168440 14 6 0 -1.347728 8.334932 4.370519 15 6 0 -1.352021 7.106932 3.450614 16 6 0 -1.466688 7.890382 5.802417 17 6 0 -2.180338 7.281647 8.048483 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978124 4.688840 11.273370 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105058 6.381637 10.065758 22 6 0 0.823522 5.805778 10.917171 23 6 0 2.016627 5.283147 10.397743 24 6 0 2.264209 5.348826 9.020058 25 6 0 1.326450 5.924058 8.176591 26 6 0 0.056271 9.652058 2.717139 27 6 0 1.174318 9.306652 1.956446 28 6 0 1.280411 9.737413 0.642401 29 6 0 0.304996 10.513589 0.034949 30 6 0 -0.814917 10.866127 0.781473 31 6 0 -0.918335 10.434423 2.093899 32 1 0 3.973717 11.838117 6.182028 33 1 0 0.894717 12.578364 3.484231 34 1 0 0.938641 8.021958 5.322109 35 1 0 -2.212215 8.961746 4.133332 36 1 0 -2.730387 7.073648 8.954861 37 1 0 -1.012186 6.804233 10.485767 38 1 0 0.637340 5.764914 11.985036 39 1 0 3.188272 4.946510 8.618747 40 1 0 1.513897 5.969438 7.109676 41 1 0 1.956514 8.704841 2.401820 42 1 0 0.423444 10.832038 -0.994596 43 1 0 -1.610094 11.470822 0.359333 44 1 0 -0.937221 11.094418 4.812059 45 1 0 -0.271829 10.114802 6.132277 46 1 0 -0.462516 6.499239 3.630772 47 1 0 -2.238516 6.494174 3.634457 48 1 0 -1.357594 7.412350 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905112 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647759 4.245414 4.789463 0.000000 5 N 5.432434 3.917683 5.615130 2.836730 0.000000 6 N 5.892364 5.216092 6.255425 3.095428 1.350085 7 N 7.619836 5.391452 5.667736 4.469740 2.191958 8 N 2.556676 5.269122 7.423806 2.780963 4.364289 9 N 9.351797 12.709417 13.192523 9.045850 10.163843 10 C 7.179431 5.892452 6.231698 4.054999 2.080883 11 C 6.601078 4.081224 5.237266 3.779110 1.347518 12 C 4.085564 3.020715 5.826395 2.423343 1.443769 13 C 4.035292 2.888578 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718257 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226185 7.166575 2.939954 4.253716 17 C 1.715735 6.330048 9.535972 4.994580 5.905690 18 C 2.544208 6.351222 8.793633 4.094434 5.323414 19 C 8.192198 11.590950 12.288609 8.010118 9.161437 20 C 3.984200 7.639254 9.498606 4.775619 6.034157 21 C 4.702320 8.726743 10.852340 6.096157 7.023273 22 C 6.076496 9.955767 11.653976 6.985386 7.936011 23 C 6.767347 10.230078 11.244401 6.794672 7.990464 24 C 6.296803 9.323629 9.942863 5.638586 7.133623 25 C 4.981335 8.001718 9.000084 4.499729 6.108576 26 C 5.261456 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643859 3.670736 28 C 7.592376 4.081050 1.341955 4.029757 4.695452 29 C 7.833945 3.618052 2.350530 4.942727 5.176549 30 C 6.917089 2.344368 3.608288 4.794486 4.743189 31 C 5.596690 1.356071 4.067210 3.683608 3.709831 32 H 7.954235 6.967479 6.899108 4.785027 3.122805 33 H 6.805573 3.486278 4.993074 4.257187 2.137746 34 H 4.132651 4.786501 5.737793 0.975652 3.188611 35 H 2.838790 2.285956 6.226516 3.355553 4.123819 36 H 2.450925 7.239285 10.615439 6.058719 6.829347 37 H 4.426881 8.731028 11.375551 6.594089 7.267445 38 H 6.775037 10.816689 12.700900 8.005870 8.782144 39 H 7.122246 9.768151 9.788131 5.827926 7.466718 40 H 4.922781 7.383830 7.992983 3.651912 5.615150 41 H 6.564185 4.514709 2.591989 2.242777 3.770301 42 H 8.867639 4.506202 2.593014 5.986460 6.146334 43 H 7.354612 2.554323 4.508660 5.764024 5.476174 44 H 4.164265 2.314243 6.132164 3.359783 2.074628 45 H 3.481063 3.835657 6.773971 2.735913 2.038921 46 H 4.215634 4.653042 5.478085 2.613223 5.170097 47 H 3.470109 4.394506 6.577953 3.936961 5.960059 48 H 4.611238 3.475405 4.884446 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409218 6.406673 0.000000 9 N 9.158972 11.224360 7.634765 0.000000 10 C 1.321493 1.358091 5.699108 9.908451 0.000000 11 C 2.204736 1.319930 5.655042 11.321340 2.084722 12 C 2.427757 3.601762 3.378379 10.062885 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294138 14 C 4.601689 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932299 3.173262 10.363428 6.779839 16 C 4.681171 6.415649 1.303872 8.895480 5.954638 17 C 5.979675 8.013013 2.306442 7.761695 7.296479 18 C 5.196116 7.335217 1.378391 6.864398 6.497897 19 C 8.220319 10.347268 6.488971 1.162684 9.055944 20 C 5.585049 7.826868 2.462587 5.394847 6.797299 21 C 6.485797 8.745913 3.731873 4.832666 7.653207 22 C 7.216254 9.466058 4.877215 3.510044 8.270803 23 C 7.159044 9.356857 5.091051 2.592507 8.116415 24 C 6.348269 8.498288 4.251783 3.513082 7.307339 25 C 5.511373 7.695783 2.870742 4.835946 6.608322 26 C 4.061646 4.396081 4.436535 11.371214 4.692280 27 C 4.445013 4.492919 5.196917 11.546153 4.820969 28 C 5.540775 5.088476 6.546517 12.862533 5.686717 29 C 6.233803 5.569529 7.218166 13.948934 6.370606 30 C 5.967484 5.487231 6.696536 13.814749 6.273245 31 C 4.950144 4.922779 5.370147 12.591629 5.485178 32 H 2.100013 2.149920 6.310266 9.592530 1.081600 33 H 3.233525 2.147043 6.159792 12.272556 3.144871 34 H 3.195944 4.960900 1.948208 8.181640 4.320575 35 H 5.083251 6.149412 3.323127 10.952243 6.148009 36 H 6.845837 8.901753 3.349730 7.715257 8.146524 37 H 6.841683 9.064079 4.071606 5.636332 8.036590 38 H 8.041038 10.273427 5.836188 3.489287 9.063452 39 H 6.622293 8.649548 4.892468 3.495359 7.458242 40 H 5.113760 7.185632 2.522731 5.651199 6.187061 41 H 4.224870 4.530434 4.941355 10.740960 4.604366 42 H 7.184556 6.300263 8.291610 14.951854 7.201581 43 H 6.762877 6.169280 7.455340 14.724581 7.046111 44 H 3.255140 3.966814 4.099982 10.999764 4.117017 45 H 2.502610 4.183026 2.764913 9.243829 3.735767 46 H 5.630407 6.945453 2.992419 9.638414 6.652176 47 H 6.629851 7.923927 3.467616 10.533752 7.737186 48 H 6.094501 6.953721 4.181362 11.328548 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787683 4.820748 3.915364 4.675151 18 C 6.660397 4.388098 4.276858 3.672041 4.348345 19 C 10.358205 8.983889 8.944998 8.925040 9.262442 20 C 7.370174 5.371401 5.292238 4.935458 5.478745 21 C 8.355590 6.411045 6.535317 6.147791 6.770605 22 C 9.234026 7.494115 7.604130 7.346401 7.885142 23 C 9.239077 7.691987 7.643406 7.547166 7.933258 24 C 8.355109 6.849548 6.613107 6.601600 6.869262 25 C 7.379578 5.649122 5.356458 5.239249 5.559519 26 C 3.316253 2.517183 1.524913 2.537656 2.999823 27 C 3.716690 3.582795 2.533334 3.623907 3.667927 28 C 4.391824 4.724888 3.809145 4.772100 4.662101 29 C 4.720400 5.084928 4.352898 5.125935 5.100763 30 C 4.405559 4.397896 3.851229 4.424035 4.641588 31 C 3.710748 3.113914 2.564684 3.126538 3.619524 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914857 34 H 4.332838 2.645476 1.924005 2.496189 3.096272 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126039 5.746074 5.880038 4.951644 5.674305 37 H 8.595638 6.557736 6.822874 6.312835 7.049858 38 H 10.069708 8.353898 8.565205 8.278065 8.865378 39 H 8.606304 7.310197 6.957034 7.078428 7.210498 40 H 6.832203 5.163108 4.640635 4.613832 4.784988 41 H 3.981558 3.819017 2.722645 3.864017 3.820954 42 H 5.553795 6.132875 5.436723 6.177139 6.065359 43 H 5.064022 5.079075 4.700319 5.098260 5.354078 44 H 2.736726 1.091636 2.188439 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880576 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763373 10.314061 6.775112 27 C 4.875677 7.243430 6.564562 10.553814 7.385979 28 C 6.130566 8.535668 7.917332 11.890661 8.766155 29 C 6.579040 8.991055 8.560669 12.937365 9.560425 30 C 5.872797 8.217196 7.969605 12.752487 9.104712 31 C 4.530557 6.854905 6.616138 11.508988 7.774887 32 H 6.732512 7.881464 6.995805 8.833184 7.081986 33 H 5.738240 7.638297 7.222409 11.280775 8.078421 34 H 2.456342 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744605 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893436 7.143097 6.287793 9.791647 6.922748 42 H 7.643646 10.057944 9.637376 13.955940 10.631109 43 H 6.516693 8.774816 8.669026 13.644165 9.878810 44 H 3.395143 5.153350 5.022544 9.905044 6.144480 45 H 2.546476 3.916762 3.536378 8.150711 4.488632 46 H 2.767613 4.804087 4.193184 8.574663 5.087831 47 H 2.691685 4.484098 4.393338 9.424731 5.576523 48 H 3.436137 5.708157 5.405108 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051081 7.944783 6.731787 27 C 8.715128 9.626722 9.389014 8.169875 7.082040 28 C 10.098535 11.010786 10.749382 9.508559 8.444396 29 C 10.856256 11.868240 11.733487 10.547297 9.401782 30 C 10.335013 11.446571 11.474318 10.382480 9.148621 31 C 8.979812 10.114769 10.203111 9.163163 7.898202 32 H 7.841744 8.290622 8.035552 7.286132 6.779557 33 H 9.094805 10.055923 10.113137 9.207992 8.153798 34 H 5.126613 6.019089 5.867299 4.751588 3.563656 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066391 8.697494 7.426883 6.440320 42 H 11.933851 12.934974 12.771602 11.564917 10.440994 43 H 11.062532 12.226331 12.337346 11.291466 10.024939 44 H 7.106628 8.266942 8.584635 7.808216 6.570914 45 H 5.425551 6.531669 6.839307 6.122523 4.929102 46 H 6.445979 7.431447 7.308689 6.148405 4.918913 47 H 6.776868 7.930189 8.081762 7.112739 5.802155 48 H 7.834088 8.936216 8.936425 7.821869 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668395 5.665730 6.508020 7.280143 7.282979 33 H 3.139218 3.621658 4.036801 4.063079 3.627603 34 H 3.197136 3.610218 4.995925 5.879098 5.637521 35 H 2.761912 4.040593 4.998670 5.053841 4.100496 36 H 7.302249 8.319305 9.606203 10.030532 9.211742 37 H 8.342859 9.153809 10.523850 11.167537 10.521940 38 H 10.066849 10.649172 12.035351 12.863318 12.395614 39 H 8.171939 8.212984 9.498146 10.629545 10.606142 40 H 5.914453 6.148828 7.488511 8.494852 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970034 4.038898 45 H 3.461929 4.492440 5.717571 6.137521 5.430519 46 H 3.323271 3.655702 4.738557 5.443714 5.226126 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528042 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437307 4.951183 4.913305 0.000000 35 H 2.828815 7.122950 4.811890 3.496325 0.000000 36 H 7.851824 8.679504 8.565692 5.249567 5.203898 37 H 9.143880 8.289837 9.273531 5.652605 6.815303 38 H 11.048033 9.038258 10.897387 7.041280 8.943654 39 H 9.463353 7.351787 9.479918 5.038555 8.087417 40 H 7.142119 6.430602 7.563408 2.781933 5.629959 41 H 3.369128 5.308154 4.159712 3.167094 4.521331 42 H 3.390762 8.069732 4.830284 6.932729 6.061381 43 H 2.135737 8.075743 4.155203 6.558953 4.571770 44 H 2.797203 5.152399 2.705775 3.635797 2.575766 45 H 4.102271 4.582243 3.800278 2.549825 3.015032 46 H 4.249167 7.395451 6.230515 2.672552 3.062344 47 H 4.431903 8.581357 6.845224 3.908532 2.517634 48 H 3.069277 7.893232 5.738731 3.764918 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220109 8.819053 10.110461 7.368342 5.462806 42 H 11.093414 12.250836 13.935291 11.606036 9.513841 43 H 9.719738 11.165985 13.144022 11.567579 9.251577 44 H 6.045234 7.113528 9.073834 8.325103 6.128005 45 H 4.822873 5.519137 7.348667 6.698214 4.618243 46 H 5.815420 6.883758 8.458289 6.373313 4.036046 47 H 5.374424 6.967100 8.861972 7.529173 5.141313 48 H 6.704220 8.114518 9.926684 8.087034 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969714 4.518983 0.000000 45 H 4.568349 7.196537 6.079196 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768276 4.400703 47 H 4.899461 6.879769 5.990691 4.923654 4.818290 48 H 3.557224 5.138039 4.550293 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819314691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000010 0.000014 -0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3126 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3257 382. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000001025 -0.000000669 2 9 -0.000000070 -0.000000162 -0.000000206 3 9 0.000000954 0.000001268 0.000000555 4 8 0.000000188 0.000000366 0.000000048 5 7 -0.000000381 0.000000365 0.000000621 6 7 -0.000000790 0.000000144 0.000000792 7 7 -0.000000860 0.000000754 0.000001003 8 7 0.000000063 -0.000000300 -0.000000524 9 7 -0.000000340 -0.000000058 0.000000089 10 6 -0.000001061 0.000000649 0.000000883 11 6 -0.000000592 0.000000413 0.000000736 12 6 -0.000000280 0.000000020 0.000000252 13 6 -0.000000004 -0.000000018 0.000000018 14 6 0.000000310 -0.000000199 -0.000000429 15 6 0.000000747 -0.000000097 -0.000000535 16 6 0.000000286 -0.000000573 -0.000000420 17 6 -0.000000388 -0.000000980 -0.000000646 18 6 -0.000000153 -0.000000548 -0.000000485 19 6 -0.000000274 -0.000000185 0.000000019 20 6 -0.000000176 -0.000000521 -0.000000254 21 6 -0.000000470 -0.000000767 -0.000000384 22 6 -0.000000531 -0.000000650 -0.000000290 23 6 -0.000000177 -0.000000328 -0.000000037 24 6 0.000000097 -0.000000049 0.000000023 25 6 0.000000016 -0.000000075 -0.000000242 26 6 0.000000375 0.000000300 0.000000146 27 6 0.000000509 0.000000690 0.000000315 28 6 0.000000692 0.000000932 0.000000304 29 6 0.000000649 0.000000740 0.000000320 30 6 0.000000399 0.000000364 0.000000137 31 6 0.000000320 0.000000194 -0.000000110 32 1 -0.000000964 0.000000763 0.000001238 33 1 -0.000000562 0.000000430 0.000000685 34 1 0.000000111 0.000000166 0.000000019 35 1 0.000000198 -0.000000438 -0.000000462 36 1 -0.000000383 -0.000001219 -0.000000864 37 1 -0.000000617 -0.000001068 -0.000000539 38 1 -0.000000697 -0.000000856 -0.000000319 39 1 0.000000231 0.000000262 0.000000084 40 1 0.000000285 0.000000073 -0.000000127 41 1 0.000000626 0.000000796 0.000000386 42 1 0.000000793 0.000000926 0.000000351 43 1 0.000000370 0.000000236 0.000000016 44 1 -0.000000461 -0.000000212 0.000000132 45 1 -0.000000532 -0.000000233 0.000000139 46 1 0.000000893 0.000000057 -0.000000441 47 1 0.000000888 -0.000000365 -0.000000822 48 1 0.000000908 0.000000017 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000057 Search for a local minimum. Step number 167 out of a maximum of 270 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 167 DE= 1.23D-11 DEPred=-1.80D-11 R=-6.81D-01 Trust test=-6.81D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.17492994D-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= 2.47670436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003775 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 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2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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-0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.907884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975956 6.687832 2 9 0 -2.023072 10.801316 2.789515 3 9 0 2.366677 9.389047 -0.064355 4 8 0 1.086724 8.436987 4.451642 5 7 0 1.114476 11.198073 5.101787 6 7 0 2.091502 10.926228 5.992994 7 7 0 2.730211 12.591035 4.598067 8 7 0 -0.482874 7.381292 6.490173 9 7 0 3.758084 4.204132 11.986496 10 6 0 3.034047 11.786223 5.648959 11 6 0 1.514402 12.187876 4.279500 12 6 0 -0.113711 10.439111 5.102066 13 6 0 -0.055713 9.197586 4.168442 14 6 0 -1.347737 8.334940 4.370523 15 6 0 -1.352045 7.106944 3.450613 16 6 0 -1.466695 7.890383 5.802420 17 6 0 -2.180351 7.281623 8.048478 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978135 4.688872 11.273377 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105090 6.381583 10.065753 22 6 0 0.823495 5.805734 10.917168 23 6 0 2.016633 5.283169 10.397749 24 6 0 2.264241 5.348903 9.020071 25 6 0 1.326477 5.924124 8.176603 26 6 0 0.056268 9.652057 2.717141 27 6 0 1.174310 9.306642 1.956445 28 6 0 1.280406 9.737405 0.642401 29 6 0 0.304996 10.513591 0.034952 30 6 0 -0.814912 10.866137 0.781479 31 6 0 -0.918331 10.434433 2.093904 32 1 0 3.973750 11.838079 6.181994 33 1 0 0.894726 12.578358 3.484233 34 1 0 0.938633 8.021947 5.322106 35 1 0 -2.212219 8.961762 4.133343 36 1 0 -2.730403 7.073616 8.954851 37 1 0 -1.012245 6.804126 10.485758 38 1 0 0.637290 5.764826 11.985027 39 1 0 3.188329 4.946638 8.618766 40 1 0 1.513946 5.969546 7.109693 41 1 0 1.956502 8.704824 2.401817 42 1 0 0.423446 10.832041 -0.994592 43 1 0 -1.610084 11.470841 0.359342 44 1 0 -0.937206 11.094419 4.812073 45 1 0 -0.271809 10.114796 6.132283 46 1 0 -0.462543 6.499244 3.630763 47 1 0 -2.238543 6.494191 3.634459 48 1 0 -1.357623 7.412366 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905130 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789460 0.000000 5 N 5.432464 3.917681 5.615123 2.836733 0.000000 6 N 5.892398 5.216090 6.255408 3.095426 1.350085 7 N 7.619866 5.391443 5.667721 4.469743 2.191957 8 N 2.556675 5.269122 7.423804 2.780960 4.364282 9 N 9.351799 12.709409 13.192512 9.045842 10.163813 10 C 7.179465 5.892445 6.231677 4.054999 2.080882 11 C 6.601104 4.081215 5.237260 3.779114 1.347518 12 C 4.085589 3.020719 5.826394 2.423343 1.443769 13 C 4.035302 2.888580 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718241 3.812574 5.602847 2.952739 5.054448 16 C 1.739513 4.226190 7.166574 2.939954 4.253721 17 C 1.715735 6.330061 9.535972 4.994585 5.905714 18 C 2.544208 6.351228 8.793632 4.094435 5.323420 19 C 8.192200 11.590943 12.288600 8.010111 9.161410 20 C 3.984201 7.639255 9.498603 4.775618 6.034153 21 C 4.702319 8.726760 10.852353 6.096175 7.023310 22 C 6.076496 9.955778 11.653986 6.985400 7.936034 23 C 6.767349 10.230073 11.244394 6.794667 7.990444 24 C 6.296806 9.323609 9.942839 5.638560 7.133561 25 C 4.981338 8.001699 9.000061 4.499700 6.108516 26 C 5.261464 2.376907 3.625450 2.355149 3.032574 27 C 6.423565 3.626473 2.347800 2.643856 3.670731 28 C 7.592380 4.081050 1.341955 4.029754 4.695446 29 C 7.833952 3.618052 2.350530 4.942724 5.176542 30 C 6.917099 2.344368 3.608288 4.794485 4.743182 31 C 5.596701 1.356071 4.067210 3.683607 3.709826 32 H 7.954271 6.967472 6.899081 4.785025 3.122804 33 H 6.805594 3.486266 4.993078 4.257193 2.137746 34 H 4.132655 4.786502 5.737790 0.975652 3.188610 35 H 2.838792 2.285959 6.226519 3.355552 4.123818 36 H 2.450924 7.239298 10.615439 6.058725 6.829374 37 H 4.426879 8.731062 11.375580 6.594123 7.267520 38 H 6.775035 10.816709 12.700920 8.005893 8.782190 39 H 7.122250 9.768118 9.788090 5.827882 7.466622 40 H 4.922786 7.383796 7.992941 3.651852 5.615048 41 H 6.564185 4.514709 2.591989 2.242774 3.770297 42 H 8.867645 4.506202 2.593014 5.986458 6.146327 43 H 7.354624 2.554323 4.508660 5.764023 5.476168 44 H 4.164289 2.314250 6.132168 3.359784 2.074627 45 H 3.481097 3.835665 6.773969 2.735911 2.038921 46 H 4.215620 4.653039 5.478079 2.613221 5.170096 47 H 3.470083 4.394506 6.577953 3.936959 5.960058 48 H 4.611224 3.475401 4.884449 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158938 11.224329 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908417 0.000000 11 C 2.204736 1.319930 5.655035 11.321310 2.084721 12 C 2.427756 3.601762 3.378369 10.062859 3.467302 13 C 3.305711 4.411513 2.978561 10.030035 4.294134 14 C 4.601690 5.898795 2.479990 10.056641 5.722394 15 C 5.736606 6.932296 3.173272 10.363447 6.779837 16 C 4.681179 6.415654 1.303872 8.895480 5.954645 17 C 5.979706 8.013040 2.306442 7.761698 7.296510 18 C 5.196127 7.335226 1.378391 6.864399 6.497909 19 C 8.220290 10.347241 6.488971 1.162684 9.055915 20 C 5.585048 7.826868 2.462587 5.394848 6.797300 21 C 6.485844 8.745960 3.731878 4.832666 7.653260 22 C 7.216286 9.466093 4.877219 3.510044 8.270841 23 C 7.159021 9.356838 5.091051 2.592507 8.116395 24 C 6.348195 8.498218 4.251780 3.513082 7.307263 25 C 5.511302 7.695718 2.870737 4.835946 6.608251 26 C 4.061638 4.396071 4.436532 11.371204 4.692269 27 C 4.445000 4.492908 5.196914 11.546143 4.820954 28 C 5.540761 5.088461 6.546515 12.862523 5.686698 29 C 6.233790 5.569511 7.218165 13.948924 6.370587 30 C 5.967474 5.487213 6.696535 13.814739 6.273229 31 C 4.950137 4.922766 5.370146 12.591620 5.485166 32 H 2.100013 2.149920 6.310263 9.592493 1.081600 33 H 3.233526 2.147043 6.159785 12.272529 3.144870 34 H 3.195942 4.960902 1.948205 8.181633 4.320575 35 H 5.083251 6.149407 3.323126 10.952241 6.148006 36 H 6.845874 8.901786 3.349730 7.715263 8.146563 37 H 6.841775 9.064171 4.071615 5.636331 8.036691 38 H 8.041097 10.273491 5.836193 3.489287 9.063522 39 H 6.622175 8.649433 4.892462 3.495360 7.458116 40 H 5.113637 7.185519 2.522721 5.651199 6.186937 41 H 4.224857 4.530428 4.941351 10.740950 4.604352 42 H 7.184542 6.300243 8.291609 14.951844 7.201560 43 H 6.762868 6.169261 7.455341 14.724572 7.046096 44 H 3.255140 3.966813 4.099970 10.999735 4.117016 45 H 2.502611 4.183026 2.764901 9.243798 3.735767 46 H 5.630406 6.945450 2.992432 9.638439 6.652173 47 H 6.629851 7.923924 3.467626 10.533776 7.737185 48 H 6.094499 6.953715 4.181371 11.328568 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892320 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206088 4.787700 4.820755 3.915364 4.675143 18 C 6.660403 4.388099 4.276859 3.672043 4.348348 19 C 10.358179 8.983865 8.944989 8.925042 9.262460 20 C 7.370171 5.371393 5.292235 4.935460 5.478754 21 C 8.355628 6.411068 6.535334 6.147798 6.770607 22 C 9.234052 7.494127 7.604141 7.346406 7.885148 23 C 9.239057 7.691967 7.643399 7.547168 7.933275 24 C 8.355047 6.849499 6.613081 6.601598 6.869286 25 C 7.379519 5.649072 5.356431 5.239245 5.559543 26 C 3.316247 2.517184 1.524913 2.537657 2.999822 27 C 3.716686 3.582794 2.533334 3.623907 3.667926 28 C 4.391817 4.724888 3.809145 4.772100 4.662100 29 C 4.720389 5.084929 4.352898 5.125936 5.100761 30 C 4.405547 4.397898 3.851229 4.424037 4.641586 31 C 3.710739 3.113916 2.564685 3.126540 3.619523 32 H 3.128935 4.453167 5.221415 6.623567 7.629429 33 H 1.081168 2.865433 3.577862 4.880650 5.914853 34 H 4.332839 2.645472 1.924003 2.496189 3.096275 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126065 5.746093 5.880045 4.951643 5.674295 37 H 8.595716 6.557790 6.822909 6.312847 7.049853 38 H 10.069758 8.353926 8.565226 8.278073 8.865380 39 H 8.606206 7.310124 6.956993 7.078422 7.210529 40 H 6.832102 5.163027 4.640585 4.613824 4.785023 41 H 3.981557 3.819016 2.722644 3.864015 3.820953 42 H 5.553784 6.132876 5.436723 6.177140 6.065357 43 H 5.064009 5.079078 4.700319 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725676 4.171983 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314053 6.775110 27 C 4.875676 7.243433 6.564562 10.553805 7.385976 28 C 6.130567 8.535671 7.917332 11.890653 8.766154 29 C 6.579042 8.991060 8.560671 12.937357 9.560424 30 C 5.872800 8.217204 7.969608 12.752479 9.104711 31 C 4.530560 6.854914 6.616141 11.508980 7.774887 32 H 6.732520 7.881499 6.995820 8.833153 7.081989 33 H 5.738241 7.638313 7.222411 11.280751 8.078416 34 H 2.456341 4.208235 3.193652 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829092 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893434 7.143097 6.287792 9.791638 6.922744 42 H 7.643647 10.057949 9.637378 13.955931 10.631108 43 H 6.516697 8.774825 8.669030 13.644157 9.878810 44 H 3.395143 5.153362 5.022541 9.905018 6.144469 45 H 2.546483 3.916785 3.536380 8.150683 4.488621 46 H 2.767613 4.804080 4.193190 8.574687 5.087844 47 H 2.691683 4.484083 4.393339 9.424754 5.576533 48 H 3.436137 5.708149 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051075 7.944760 6.731763 27 C 8.715142 9.626732 9.389007 8.169850 7.082015 28 C 10.098550 11.010797 10.749375 9.508535 8.444373 29 C 10.856271 11.868250 11.733481 10.547274 9.401760 30 C 10.335029 11.446582 11.474312 10.382459 9.148600 31 C 8.979829 10.114780 10.203106 9.163141 7.898181 32 H 7.841803 8.290668 8.035530 7.286049 6.779483 33 H 9.094837 10.055945 10.113118 9.207936 8.153746 34 H 5.126631 6.019101 5.867295 4.751563 3.563627 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066401 8.697486 7.426856 6.440293 42 H 11.933866 12.934984 12.771596 11.564895 10.440973 43 H 11.062548 12.226342 12.337341 11.291446 10.024920 44 H 7.106645 8.266949 8.584613 7.808167 6.570866 45 H 5.425575 6.531679 6.839283 6.122467 4.929046 46 H 6.445984 7.431457 7.308711 6.148437 4.918944 47 H 6.776861 7.930189 8.081782 7.112775 5.802191 48 H 7.834091 8.936224 8.936441 7.821892 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429931 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668383 5.665712 6.507997 7.280120 7.282961 33 H 3.139216 3.621661 4.036802 4.063075 3.627594 34 H 3.197134 3.610215 4.995922 5.879096 5.637519 35 H 2.761914 4.040595 4.998673 5.053845 4.100501 36 H 7.302255 8.319308 9.606206 10.030537 9.211750 37 H 8.342892 9.153840 10.523880 11.167568 10.521972 38 H 10.066869 10.649192 12.035371 12.863338 12.395634 39 H 8.171901 8.212943 9.498107 10.629508 10.606106 40 H 5.914409 6.148782 7.488469 8.494814 8.333455 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976085 4.913802 4.970041 4.038905 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323267 3.655696 4.738551 5.443708 5.226121 47 H 4.009956 4.730030 5.643921 5.965033 5.411112 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528029 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951183 4.913307 0.000000 35 H 2.828818 7.122948 4.811883 3.496323 0.000000 36 H 7.851833 8.679547 8.565712 5.249571 5.203898 37 H 9.143913 8.289947 9.273599 5.652638 6.815314 38 H 11.048053 9.038338 10.897430 7.041301 8.943659 39 H 9.463317 7.351646 9.479831 5.038515 8.087408 40 H 7.142081 6.430470 7.563319 2.781871 5.629949 41 H 3.369128 5.308137 4.159719 3.167091 4.521332 42 H 3.390762 8.069706 4.830279 6.932727 6.061385 43 H 2.135737 8.075726 4.155191 6.558952 4.571775 44 H 2.797209 5.152398 2.705773 3.635793 2.575764 45 H 4.102275 4.582243 3.800278 2.549818 3.015036 46 H 4.249163 7.395447 6.230512 2.672557 3.062344 47 H 4.431904 8.581356 6.845219 3.908534 2.517635 48 H 3.069274 7.893227 5.738727 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220109 8.819082 10.110481 7.368298 5.462756 42 H 11.093419 12.250866 13.935311 11.605998 9.513805 43 H 9.719747 11.166017 13.144042 11.567545 9.251543 44 H 6.045249 7.113575 9.073857 8.325033 6.127931 45 H 4.822899 5.519196 7.348694 6.698135 4.618155 46 H 5.815412 6.883755 8.458294 6.373353 4.036093 47 H 5.374406 6.967077 8.861963 7.529222 5.141370 48 H 6.704210 8.114516 9.926688 8.087063 5.700460 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460162 5.969721 4.518990 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496666 6.399376 6.061008 4.768274 4.400705 47 H 4.899460 6.879770 5.990692 4.923653 4.818293 48 H 3.557228 5.138038 4.550290 4.421018 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823762376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000009 -0.000014 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000000922 -0.000000872 2 9 0.000000089 -0.000000239 -0.000000142 3 9 0.000000940 0.000001273 0.000000538 4 8 0.000000281 0.000000280 0.000000251 5 7 -0.000000772 0.000000119 0.000000449 6 7 -0.000000588 0.000000562 0.000000616 7 7 -0.000000765 0.000000638 0.000001141 8 7 0.000000068 -0.000000393 -0.000000134 9 7 -0.000000288 -0.000000113 0.000000133 10 6 -0.000000598 0.000000616 0.000001180 11 6 -0.000000701 0.000000503 0.000000785 12 6 -0.000000508 -0.000000141 0.000000094 13 6 0.000000224 0.000000187 0.000000007 14 6 0.000000233 -0.000000317 -0.000000326 15 6 0.000000784 -0.000000160 -0.000000571 16 6 -0.000000145 -0.000000382 -0.000000524 17 6 -0.000000091 -0.000000969 -0.000000762 18 6 -0.000000085 -0.000000691 -0.000000411 19 6 -0.000000296 -0.000000162 0.000000012 20 6 -0.000000150 -0.000000490 -0.000000425 21 6 -0.000000423 -0.000000735 -0.000000419 22 6 -0.000000433 -0.000000646 -0.000000264 23 6 -0.000000307 -0.000000243 -0.000000183 24 6 -0.000000051 -0.000000008 -0.000000117 25 6 0.000000108 -0.000000208 -0.000000060 26 6 0.000000224 0.000000340 0.000000043 27 6 0.000000579 0.000000704 0.000000255 28 6 0.000000741 0.000000876 0.000000446 29 6 0.000000656 0.000000772 0.000000221 30 6 0.000000416 0.000000394 0.000000042 31 6 0.000000150 0.000000144 0.000000134 32 1 -0.000000950 0.000000805 0.000001217 33 1 -0.000000583 0.000000396 0.000000691 34 1 0.000000192 0.000000169 0.000000096 35 1 0.000000145 -0.000000428 -0.000000482 36 1 -0.000000375 -0.000001256 -0.000000826 37 1 -0.000000653 -0.000000998 -0.000000505 38 1 -0.000000694 -0.000000830 -0.000000321 39 1 0.000000184 0.000000238 0.000000109 40 1 0.000000267 0.000000036 -0.000000092 41 1 0.000000562 0.000000856 0.000000342 42 1 0.000000788 0.000000933 0.000000331 43 1 0.000000331 0.000000252 -0.000000003 44 1 -0.000000522 -0.000000225 0.000000054 45 1 -0.000000525 -0.000000252 0.000000055 46 1 0.000000857 0.000000070 -0.000000462 47 1 0.000000865 -0.000000373 -0.000000826 48 1 0.000000914 0.000000018 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000060 Search for a local minimum. Step number 168 out of a maximum of 270 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 168 DE= -3.27D-11 DEPred=-1.91D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.69610515D-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= 2.47670427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003918 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 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-0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.060359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975981 6.687837 2 9 0 -2.023080 10.801298 2.789507 3 9 0 2.366687 9.389064 -0.064353 4 8 0 1.086734 8.437003 4.451647 5 7 0 1.114458 11.198087 5.101791 6 7 0 2.091476 10.926253 5.993011 7 7 0 2.730189 12.591059 4.598086 8 7 0 -0.482868 7.381284 6.490169 9 7 0 3.758068 4.204087 11.986487 10 6 0 3.034019 11.786254 5.648984 11 6 0 1.514386 12.187890 4.279506 12 6 0 -0.113724 10.439116 5.102060 13 6 0 -0.055710 9.197589 4.168440 14 6 0 -1.347728 8.334932 4.370519 15 6 0 -1.352020 7.106932 3.450614 16 6 0 -1.466687 7.890382 5.802417 17 6 0 -2.180337 7.281648 8.048484 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978124 4.688838 11.273370 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105057 6.381639 10.065758 22 6 0 0.823523 5.805780 10.917172 23 6 0 2.016627 5.283146 10.397743 24 6 0 2.264208 5.348823 9.020057 25 6 0 1.326449 5.924056 8.176591 26 6 0 0.056271 9.652058 2.717139 27 6 0 1.174318 9.306652 1.956446 28 6 0 1.280411 9.737413 0.642400 29 6 0 0.304996 10.513589 0.034949 30 6 0 -0.814917 10.866126 0.781473 31 6 0 -0.918335 10.434423 2.093899 32 1 0 3.973716 11.838119 6.182029 33 1 0 0.894716 12.578365 3.484231 34 1 0 0.938642 8.021959 5.322109 35 1 0 -2.212214 8.961745 4.133332 36 1 0 -2.730387 7.073650 8.954862 37 1 0 -1.012184 6.804237 10.485768 38 1 0 0.637342 5.764917 11.985036 39 1 0 3.188270 4.946505 8.618746 40 1 0 1.513896 5.969434 7.109675 41 1 0 1.956515 8.704842 2.401820 42 1 0 0.423444 10.832037 -0.994596 43 1 0 -1.610094 11.470821 0.359333 44 1 0 -0.937221 11.094418 4.812058 45 1 0 -0.271829 10.114803 6.132277 46 1 0 -0.462514 6.499239 3.630772 47 1 0 -2.238515 6.494173 3.634457 48 1 0 -1.357593 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905112 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647759 4.245414 4.789464 0.000000 5 N 5.432433 3.917683 5.615130 2.836730 0.000000 6 N 5.892362 5.216092 6.255425 3.095428 1.350085 7 N 7.619834 5.391453 5.667737 4.469740 2.191958 8 N 2.556676 5.269122 7.423806 2.780964 4.364289 9 N 9.351797 12.709418 13.192523 9.045851 10.163845 10 C 7.179430 5.892452 6.231699 4.054999 2.080883 11 C 6.601077 4.081225 5.237266 3.779110 1.347518 12 C 4.085562 3.020715 5.826395 2.423343 1.443769 13 C 4.035292 2.888578 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718258 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226184 7.166575 2.939954 4.253716 17 C 1.715735 6.330048 9.535972 4.994580 5.905689 18 C 2.544208 6.351222 8.793633 4.094434 5.323414 19 C 8.192198 11.590950 12.288610 8.010118 9.161438 20 C 3.984200 7.639254 9.498606 4.775619 6.034158 21 C 4.702320 8.726742 10.852340 6.096157 7.023272 22 C 6.076496 9.955766 11.653976 6.985386 7.936011 23 C 6.767347 10.230078 11.244401 6.794672 7.990466 24 C 6.296803 9.323630 9.942864 5.638587 7.133625 25 C 4.981335 8.001719 9.000085 4.499730 6.108579 26 C 5.261455 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643859 3.670736 28 C 7.592375 4.081050 1.341955 4.029757 4.695452 29 C 7.833944 3.618052 2.350530 4.942727 5.176549 30 C 6.917088 2.344368 3.608288 4.794486 4.743189 31 C 5.596689 1.356071 4.067210 3.683608 3.709831 32 H 7.954234 6.967479 6.899109 4.785027 3.122805 33 H 6.805572 3.486279 4.993074 4.257187 2.137746 34 H 4.132651 4.786501 5.737793 0.975652 3.188611 35 H 2.838790 2.285955 6.226516 3.355553 4.123819 36 H 2.450926 7.239285 10.615439 6.058719 6.829346 37 H 4.426881 8.731027 11.375551 6.594087 7.267443 38 H 6.775037 10.816688 12.700900 8.005870 8.782143 39 H 7.122246 9.768152 9.788132 5.827928 7.466722 40 H 4.922781 7.383831 7.992985 3.651914 5.615154 41 H 6.564185 4.514709 2.591989 2.242777 3.770301 42 H 8.867638 4.506202 2.593014 5.986461 6.146335 43 H 7.354611 2.554323 4.508660 5.764024 5.476174 44 H 4.164264 2.314243 6.132163 3.359783 2.074628 45 H 3.481062 3.835657 6.773971 2.735913 2.038921 46 H 4.215635 4.653042 5.478086 2.613223 5.170097 47 H 3.470110 4.394505 6.577954 3.936961 5.960059 48 H 4.611239 3.475405 4.884446 3.350818 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406673 0.000000 9 N 9.158973 11.224362 7.634765 0.000000 10 C 1.321493 1.358091 5.699109 9.908453 0.000000 11 C 2.204736 1.319930 5.655043 11.321341 2.084722 12 C 2.427757 3.601762 3.378379 10.062887 3.467303 13 C 3.305713 4.411515 2.978565 10.030046 4.294138 14 C 4.601689 5.898798 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173261 10.363427 6.779839 16 C 4.681171 6.415649 1.303872 8.895479 5.954638 17 C 5.979674 8.013012 2.306442 7.761695 7.296478 18 C 5.196116 7.335217 1.378391 6.864398 6.497897 19 C 8.220321 10.347270 6.488971 1.162684 9.055946 20 C 5.585049 7.826869 2.462587 5.394847 6.797300 21 C 6.485796 8.745911 3.731872 4.832666 7.653206 22 C 7.216253 9.466057 4.877215 3.510044 8.270802 23 C 7.159045 9.356858 5.091051 2.592507 8.116417 24 C 6.348272 8.498291 4.251783 3.513082 7.307343 25 C 5.511376 7.695786 2.870742 4.835946 6.608325 26 C 4.061646 4.396081 4.436535 11.371214 4.692280 27 C 4.445013 4.492919 5.196917 11.546154 4.820970 28 C 5.540776 5.088477 6.546517 12.862534 5.686718 29 C 6.233804 5.569530 7.218166 13.948935 6.370607 30 C 5.967484 5.487231 6.696536 13.814750 6.273245 31 C 4.950145 4.922780 5.370147 12.591629 5.485178 32 H 2.100013 2.149920 6.310266 9.592532 1.081600 33 H 3.233525 2.147043 6.159793 12.272558 3.144871 34 H 3.195944 4.960900 1.948208 8.181640 4.320575 35 H 5.083251 6.149412 3.323127 10.952243 6.148009 36 H 6.845836 8.901752 3.349730 7.715257 8.146523 37 H 6.841680 9.064076 4.071605 5.636332 8.036587 38 H 8.041036 10.273426 5.836188 3.489287 9.063450 39 H 6.622297 8.649552 4.892468 3.495359 7.458247 40 H 5.113765 7.185636 2.522731 5.651199 6.187066 41 H 4.224871 4.530435 4.941355 10.740961 4.604366 42 H 7.184557 6.300263 8.291610 14.951855 7.201582 43 H 6.762877 6.169280 7.455340 14.724582 7.046112 44 H 3.255140 3.966814 4.099982 10.999765 4.117017 45 H 2.502610 4.183026 2.764913 9.243831 3.735767 46 H 5.630407 6.945453 2.992418 9.638413 6.652176 47 H 6.629851 7.923927 3.467615 10.533751 7.737186 48 H 6.094501 6.953721 4.181361 11.328547 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787683 4.820748 3.915364 4.675151 18 C 6.660397 4.388098 4.276858 3.672041 4.348345 19 C 10.358206 8.983890 8.944998 8.925040 9.262441 20 C 7.370175 5.371401 5.292238 4.935458 5.478745 21 C 8.355589 6.411044 6.535317 6.147791 6.770605 22 C 9.234025 7.494115 7.604130 7.346401 7.885142 23 C 9.239078 7.691988 7.643406 7.547166 7.933258 24 C 8.355112 6.849550 6.613108 6.601600 6.869261 25 C 7.379580 5.649124 5.356459 5.239249 5.559518 26 C 3.316253 2.517183 1.524913 2.537656 2.999823 27 C 3.716690 3.582795 2.533334 3.623907 3.667927 28 C 4.391824 4.724888 3.809145 4.772100 4.662101 29 C 4.720400 5.084928 4.352898 5.125935 5.100763 30 C 4.405559 4.397896 3.851229 4.424035 4.641588 31 C 3.710749 3.113913 2.564684 3.126538 3.619525 32 H 3.128936 4.453169 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914857 34 H 4.332838 2.645476 1.924005 2.496189 3.096272 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126038 5.746073 5.880038 4.951644 5.674306 37 H 8.595636 6.557734 6.822873 6.312835 7.049858 38 H 10.069706 8.353897 8.565205 8.278065 8.865378 39 H 8.606309 7.310199 6.957035 7.078428 7.210497 40 H 6.832207 5.163111 4.640636 4.613832 4.784987 41 H 3.981558 3.819017 2.722645 3.864017 3.820954 42 H 5.553796 6.132875 5.436723 6.177139 6.065359 43 H 5.064022 5.079075 4.700319 5.098260 5.354079 44 H 2.736726 1.091636 2.188439 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880576 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763373 10.314062 6.775112 27 C 4.875677 7.243430 6.564563 10.553814 7.385979 28 C 6.130567 8.535668 7.917332 11.890662 8.766156 29 C 6.579040 8.991055 8.560669 12.937366 9.560425 30 C 5.872797 8.217196 7.969605 12.752488 9.104712 31 C 4.530557 6.854905 6.616138 11.508989 7.774887 32 H 6.732512 7.881463 6.995805 8.833186 7.081986 33 H 5.738240 7.638296 7.222409 11.280776 8.078421 34 H 2.456342 4.208231 3.193651 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893436 7.143097 6.287794 9.791648 6.922748 42 H 7.643646 10.057944 9.637376 13.955940 10.631110 43 H 6.516692 8.774816 8.669026 13.644165 9.878810 44 H 3.395142 5.153349 5.022544 9.905046 6.144481 45 H 2.546476 3.916761 3.536378 8.150713 4.488633 46 H 2.767613 4.804087 4.193183 8.574662 5.087830 47 H 2.691685 4.484098 4.393337 9.424730 5.576523 48 H 3.436137 5.708157 5.405108 10.243389 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089724 9.051082 7.944784 6.731788 27 C 8.715128 9.626722 9.389014 8.169876 7.082041 28 C 10.098535 11.010786 10.749382 9.508560 8.444397 29 C 10.856256 11.868240 11.733487 10.547298 9.401783 30 C 10.335013 11.446571 11.474318 10.382481 9.148622 31 C 8.979812 10.114769 10.203112 9.163164 7.898203 32 H 7.841742 8.290621 8.035553 7.286136 6.779561 33 H 9.094804 10.055923 10.113138 9.207994 8.153801 34 H 5.126613 6.019088 5.867300 4.751589 3.563658 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933483 4.253049 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269420 9.066391 8.697494 7.426884 6.440321 42 H 11.933851 12.934973 12.771602 11.564918 10.440995 43 H 11.062532 12.226330 12.337347 11.291467 10.024940 44 H 7.106627 8.266942 8.584636 7.808218 6.570915 45 H 5.425551 6.531668 6.839309 6.122525 4.929105 46 H 6.445979 7.431446 7.308688 6.148403 4.918912 47 H 6.776868 7.930189 8.081761 7.112737 5.802153 48 H 7.834087 8.936216 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668395 5.665731 6.508021 7.280143 7.282979 33 H 3.139218 3.621658 4.036801 4.063080 3.627604 34 H 3.197136 3.610218 4.995925 5.879098 5.637521 35 H 2.761912 4.040593 4.998669 5.053841 4.100496 36 H 7.302249 8.319305 9.606203 10.030532 9.211742 37 H 8.342858 9.153808 10.523849 11.167536 10.521939 38 H 10.066849 10.649172 12.035350 12.863317 12.395614 39 H 8.171941 8.212986 9.498148 10.629547 10.606143 40 H 5.914454 6.148830 7.488513 8.494853 8.333493 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970034 4.038898 45 H 3.461929 4.492440 5.717571 6.137521 5.430519 46 H 3.323271 3.655702 4.738558 5.443714 5.226127 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528042 0.000000 33 H 3.133156 4.160087 0.000000 34 H 4.437307 4.951183 4.913305 0.000000 35 H 2.828814 7.122950 4.811890 3.496325 0.000000 36 H 7.851824 8.679502 8.565691 5.249567 5.203898 37 H 9.143879 8.289833 9.273529 5.652604 6.815303 38 H 11.048032 9.038256 10.897386 7.041280 8.943654 39 H 9.463354 7.351793 9.479922 5.038557 8.087418 40 H 7.142120 6.430607 7.563412 2.781936 5.629959 41 H 3.369128 5.308155 4.159712 3.167094 4.521331 42 H 3.390762 8.069733 4.830284 6.932729 6.061380 43 H 2.135737 8.075744 4.155203 6.558953 4.571770 44 H 2.797202 5.152399 2.705775 3.635797 2.575766 45 H 4.102271 4.582243 3.800278 2.549825 3.015032 46 H 4.249168 7.395451 6.230515 2.672552 3.062344 47 H 4.431903 8.581357 6.845224 3.908532 2.517634 48 H 3.069277 7.893233 5.738732 3.764918 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220109 8.819052 10.110461 7.368344 5.462808 42 H 11.093414 12.250835 13.935290 11.606037 9.513843 43 H 9.719737 11.165984 13.144021 11.567580 9.251578 44 H 6.045233 7.113526 9.073833 8.325106 6.128008 45 H 4.822873 5.519135 7.348666 6.698217 4.618247 46 H 5.815421 6.883758 8.458288 6.373311 4.036044 47 H 5.374425 6.967101 8.861972 7.529171 5.141311 48 H 6.704220 8.114518 9.926684 8.087033 5.700429 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969714 4.518982 0.000000 45 H 4.568349 7.196537 6.079196 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768276 4.400703 47 H 4.899461 6.879769 5.990691 4.923653 4.818290 48 H 3.557224 5.138039 4.550294 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819045337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000009 0.000015 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2374 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2874 34. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000156 -0.000001029 -0.000000658 2 9 -0.000000086 -0.000000154 -0.000000206 3 9 0.000000953 0.000001269 0.000000558 4 8 0.000000179 0.000000371 0.000000029 5 7 -0.000000379 0.000000358 0.000000633 6 7 -0.000000812 0.000000139 0.000000803 7 7 -0.000000850 0.000000779 0.000001009 8 7 0.000000059 -0.000000289 -0.000000535 9 7 -0.000000348 -0.000000053 0.000000083 10 6 -0.000001075 0.000000643 0.000000849 11 6 -0.000000579 0.000000399 0.000000740 12 6 -0.000000271 0.000000025 0.000000261 13 6 -0.000000015 -0.000000011 0.000000021 14 6 0.000000320 -0.000000192 -0.000000432 15 6 0.000000747 -0.000000095 -0.000000533 16 6 0.000000316 -0.000000600 -0.000000405 17 6 -0.000000389 -0.000000983 -0.000000639 18 6 -0.000000167 -0.000000536 -0.000000511 19 6 -0.000000255 -0.000000197 0.000000032 20 6 -0.000000196 -0.000000513 -0.000000245 21 6 -0.000000460 -0.000000777 -0.000000360 22 6 -0.000000541 -0.000000645 -0.000000294 23 6 -0.000000197 -0.000000320 -0.000000020 24 6 0.000000113 -0.000000056 0.000000027 25 6 0.000000018 -0.000000070 -0.000000263 26 6 0.000000379 0.000000291 0.000000166 27 6 0.000000504 0.000000689 0.000000319 28 6 0.000000683 0.000000943 0.000000282 29 6 0.000000649 0.000000737 0.000000330 30 6 0.000000408 0.000000361 0.000000132 31 6 0.000000337 0.000000192 -0.000000127 32 1 -0.000000966 0.000000762 0.000001238 33 1 -0.000000563 0.000000433 0.000000682 34 1 0.000000108 0.000000163 0.000000015 35 1 0.000000199 -0.000000439 -0.000000462 36 1 -0.000000384 -0.000001216 -0.000000866 37 1 -0.000000613 -0.000001071 -0.000000543 38 1 -0.000000694 -0.000000858 -0.000000331 39 1 0.000000238 0.000000261 0.000000080 40 1 0.000000286 0.000000075 -0.000000135 41 1 0.000000635 0.000000789 0.000000391 42 1 0.000000793 0.000000924 0.000000358 43 1 0.000000372 0.000000235 0.000000017 44 1 -0.000000454 -0.000000211 0.000000138 45 1 -0.000000531 -0.000000230 0.000000139 46 1 0.000000895 0.000000056 -0.000000440 47 1 0.000000886 -0.000000366 -0.000000821 48 1 0.000000907 0.000000019 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000063 Search for a local minimum. Step number 169 out of a maximum of 270 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 169 DE= -1.55D-11 DEPred=-2.06D-11 R= 7.50D-01 Trust test= 7.50D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.20764443D-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= 2.47670437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004055 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 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2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.213125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975955 6.687832 2 9 0 -2.023072 10.801317 2.789515 3 9 0 2.366677 9.389046 -0.064355 4 8 0 1.086724 8.436987 4.451642 5 7 0 1.114477 11.198072 5.101787 6 7 0 2.091502 10.926227 5.992994 7 7 0 2.730212 12.591034 4.598066 8 7 0 -0.482874 7.381293 6.490173 9 7 0 3.758084 4.204133 11.986497 10 6 0 3.034048 11.786222 5.648958 11 6 0 1.514402 12.187875 4.279500 12 6 0 -0.113711 10.439110 5.102066 13 6 0 -0.055713 9.197585 4.168442 14 6 0 -1.347737 8.334940 4.370523 15 6 0 -1.352046 7.106944 3.450613 16 6 0 -1.466695 7.890383 5.802420 17 6 0 -2.180352 7.281622 8.048477 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978135 4.688874 11.273377 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105092 6.381581 10.065753 22 6 0 0.823494 5.805733 10.917168 23 6 0 2.016633 5.283170 10.397749 24 6 0 2.264243 5.348906 9.020071 25 6 0 1.326478 5.924127 8.176603 26 6 0 0.056268 9.652057 2.717141 27 6 0 1.174310 9.306642 1.956445 28 6 0 1.280405 9.737405 0.642401 29 6 0 0.304997 10.513591 0.034953 30 6 0 -0.814911 10.866138 0.781479 31 6 0 -0.918331 10.434433 2.093905 32 1 0 3.973752 11.838077 6.181993 33 1 0 0.894726 12.578358 3.484233 34 1 0 0.938632 8.021947 5.322105 35 1 0 -2.212220 8.961763 4.133344 36 1 0 -2.730404 7.073614 8.954851 37 1 0 -1.012247 6.804122 10.485757 38 1 0 0.637289 5.764823 11.985027 39 1 0 3.188331 4.946643 8.618767 40 1 0 1.513948 5.969549 7.109693 41 1 0 1.956502 8.704823 2.401817 42 1 0 0.423446 10.832041 -0.994591 43 1 0 -1.610083 11.470842 0.359342 44 1 0 -0.937206 11.094419 4.812073 45 1 0 -0.271809 10.114796 6.132284 46 1 0 -0.462544 6.499244 3.630762 47 1 0 -2.238544 6.494192 3.634458 48 1 0 -1.357624 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905131 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789460 0.000000 5 N 5.432465 3.917681 5.615123 2.836733 0.000000 6 N 5.892399 5.216090 6.255407 3.095426 1.350085 7 N 7.619867 5.391442 5.667720 4.469743 2.191957 8 N 2.556675 5.269122 7.423804 2.780960 4.364282 9 N 9.351799 12.709408 13.192512 9.045842 10.163812 10 C 7.179466 5.892445 6.231676 4.054999 2.080882 11 C 6.601105 4.081215 5.237260 3.779114 1.347518 12 C 4.085590 3.020719 5.826394 2.423344 1.443769 13 C 4.035302 2.888580 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718240 3.812574 5.602847 2.952739 5.054448 16 C 1.739513 4.226191 7.166574 2.939953 4.253721 17 C 1.715735 6.330061 9.535972 4.994585 5.905714 18 C 2.544208 6.351228 8.793632 4.094435 5.323421 19 C 8.192200 11.590942 12.288599 8.010110 9.161409 20 C 3.984201 7.639255 9.498603 4.775618 6.034153 21 C 4.702319 8.726760 10.852353 6.096176 7.023311 22 C 6.076496 9.955779 11.653986 6.985400 7.936035 23 C 6.767349 10.230073 11.244393 6.794666 7.990443 24 C 6.296806 9.323609 9.942838 5.638559 7.133559 25 C 4.981338 8.001699 9.000060 4.499698 6.108514 26 C 5.261464 2.376907 3.625450 2.355149 3.032574 27 C 6.423565 3.626473 2.347800 2.643856 3.670731 28 C 7.592380 4.081050 1.341955 4.029754 4.695445 29 C 7.833952 3.618052 2.350530 4.942724 5.176541 30 C 6.917100 2.344368 3.608288 4.794484 4.743182 31 C 5.596702 1.356071 4.067210 3.683607 3.709826 32 H 7.954272 6.967472 6.899080 4.785025 3.122804 33 H 6.805594 3.486266 4.993078 4.257193 2.137746 34 H 4.132656 4.786502 5.737790 0.975652 3.188610 35 H 2.838792 2.285960 6.226519 3.355552 4.123818 36 H 2.450924 7.239299 10.615439 6.058725 6.829375 37 H 4.426879 8.731064 11.375581 6.594125 7.267523 38 H 6.775035 10.816710 12.700920 8.005894 8.782192 39 H 7.122250 9.768117 9.788088 5.827881 7.466619 40 H 4.922786 7.383795 7.992939 3.651850 5.615044 41 H 6.564185 4.514709 2.591989 2.242773 3.770297 42 H 8.867646 4.506202 2.593014 5.986458 6.146327 43 H 7.354625 2.554323 4.508660 5.764023 5.476168 44 H 4.164290 2.314250 6.132169 3.359784 2.074627 45 H 3.481099 3.835666 6.773969 2.735911 2.038921 46 H 4.215619 4.653039 5.478078 2.613220 5.170096 47 H 3.470082 4.394506 6.577953 3.936959 5.960058 48 H 4.611223 3.475400 4.884449 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158936 11.224327 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908415 0.000000 11 C 2.204736 1.319930 5.655035 11.321309 2.084721 12 C 2.427756 3.601762 3.378368 10.062858 3.467302 13 C 3.305711 4.411513 2.978560 10.030034 4.294134 14 C 4.601690 5.898795 2.479990 10.056641 5.722394 15 C 5.736606 6.932295 3.173272 10.363448 6.779837 16 C 4.681179 6.415654 1.303872 8.895480 5.954646 17 C 5.979707 8.013041 2.306442 7.761698 7.296511 18 C 5.196128 7.335226 1.378391 6.864400 6.497910 19 C 8.220288 10.347240 6.488971 1.162684 9.055914 20 C 5.585047 7.826868 2.462587 5.394848 6.797300 21 C 6.485846 8.745962 3.731878 4.832666 7.653262 22 C 7.216287 9.466093 4.877219 3.510044 8.270843 23 C 7.159020 9.356837 5.091051 2.592507 8.116393 24 C 6.348192 8.498216 4.251779 3.513082 7.307260 25 C 5.511299 7.695716 2.870737 4.835946 6.608249 26 C 4.061637 4.396071 4.436532 11.371204 4.692268 27 C 4.444999 4.492908 5.196914 11.546143 4.820953 28 C 5.540760 5.088460 6.546515 12.862523 5.686697 29 C 6.233789 5.569510 7.218165 13.948924 6.370586 30 C 5.967473 5.487213 6.696535 13.814739 6.273228 31 C 4.950137 4.922766 5.370146 12.591619 5.485165 32 H 2.100013 2.149920 6.310263 9.592491 1.081600 33 H 3.233526 2.147043 6.159784 12.272528 3.144870 34 H 3.195942 4.960902 1.948204 8.181633 4.320575 35 H 5.083251 6.149407 3.323126 10.952241 6.148006 36 H 6.845875 8.901787 3.349730 7.715263 8.146564 37 H 6.841778 9.064174 4.071616 5.636331 8.036694 38 H 8.041099 10.273493 5.836193 3.489287 9.063524 39 H 6.622171 8.649429 4.892462 3.495360 7.458111 40 H 5.113633 7.185515 2.522721 5.651199 6.186933 41 H 4.224857 4.530428 4.941351 10.740949 4.604351 42 H 7.184541 6.300242 8.291609 14.951843 7.201559 43 H 6.762867 6.169261 7.455341 14.724571 7.046095 44 H 3.255140 3.966813 4.099969 10.999734 4.117016 45 H 2.502611 4.183026 2.764900 9.243797 3.735767 46 H 5.630406 6.945450 2.992433 9.638441 6.652173 47 H 6.629851 7.923924 3.467626 10.533777 7.737184 48 H 6.094499 6.953715 4.181371 11.328569 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800545 2.546667 1.566627 0.000000 15 C 5.892320 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206089 4.787700 4.820755 3.915364 4.675143 18 C 6.660403 4.388099 4.276859 3.672043 4.348349 19 C 10.358178 8.983864 8.944989 8.925042 9.262461 20 C 7.370171 5.371392 5.292235 4.935460 5.478755 21 C 8.355629 6.411069 6.535334 6.147798 6.770607 22 C 9.234052 7.494127 7.604141 7.346407 7.885149 23 C 9.239056 7.691966 7.643398 7.547168 7.933275 24 C 8.355045 6.849497 6.613080 6.601598 6.869287 25 C 7.379517 5.649070 5.356430 5.239245 5.559544 26 C 3.316247 2.517184 1.524913 2.537657 2.999822 27 C 3.716685 3.582794 2.533334 3.623907 3.667926 28 C 4.391816 4.724888 3.809145 4.772100 4.662100 29 C 4.720389 5.084929 4.352898 5.125936 5.100761 30 C 4.405546 4.397898 3.851229 4.424037 4.641586 31 C 3.710738 3.113916 2.564685 3.126540 3.619523 32 H 3.128935 4.453167 5.221415 6.623567 7.629428 33 H 1.081168 2.865433 3.577862 4.880650 5.914853 34 H 4.332839 2.645472 1.924003 2.496189 3.096275 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126066 5.746094 5.880046 4.951643 5.674295 37 H 8.595719 6.557792 6.822910 6.312848 7.049853 38 H 10.069760 8.353927 8.565226 8.278073 8.865380 39 H 8.606203 7.310121 6.956992 7.078422 7.210530 40 H 6.832098 5.163024 4.640583 4.613824 4.785024 41 H 3.981557 3.819016 2.722644 3.864015 3.820952 42 H 5.553784 6.132876 5.436723 6.177140 6.065357 43 H 5.064009 5.079078 4.700319 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725676 4.171983 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314052 6.775110 27 C 4.875676 7.243433 6.564562 10.553804 7.385976 28 C 6.130567 8.535671 7.917332 11.890652 8.766153 29 C 6.579042 8.991060 8.560671 12.937356 9.560424 30 C 5.872800 8.217204 7.969608 12.752479 9.104711 31 C 4.530560 6.854914 6.616141 11.508980 7.774887 32 H 6.732521 7.881500 6.995820 8.833151 7.081989 33 H 5.738241 7.638314 7.222412 11.280750 8.078415 34 H 2.456341 4.208235 3.193652 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893434 7.143097 6.287791 9.791638 6.922744 42 H 7.643648 10.057949 9.637378 13.955931 10.631108 43 H 6.516697 8.774826 8.669030 13.644156 9.878810 44 H 3.395143 5.153363 5.022541 9.905017 6.144469 45 H 2.546483 3.916786 3.536380 8.150681 4.488620 46 H 2.767613 4.804080 4.193190 8.574688 5.087845 47 H 2.691683 4.484083 4.393339 9.424755 5.576533 48 H 3.436137 5.708149 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051074 7.944759 6.731762 27 C 8.715143 9.626732 9.389007 8.169849 7.082014 28 C 10.098550 11.010797 10.749375 9.508534 8.444372 29 C 10.856271 11.868251 11.733480 10.547273 9.401759 30 C 10.335029 11.446582 11.474311 10.382458 9.148600 31 C 8.979829 10.114781 10.203105 9.163140 7.898180 32 H 7.841805 8.290669 8.035529 7.286045 6.779480 33 H 9.094838 10.055945 10.113117 9.207934 8.153743 34 H 5.126631 6.019101 5.867295 4.751562 3.563626 35 H 6.803735 8.074426 8.405833 7.547950 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066401 8.697486 7.426855 6.440292 42 H 11.933866 12.934984 12.771595 11.564894 10.440972 43 H 11.062549 12.226342 12.337341 11.291445 10.024919 44 H 7.106645 8.266949 8.584612 7.808165 6.570864 45 H 5.425575 6.531679 6.839282 6.122465 4.929043 46 H 6.445985 7.431457 7.308712 6.148438 4.918946 47 H 6.776861 7.930190 8.081783 7.112777 5.802192 48 H 7.834092 8.936224 8.936442 7.821893 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429931 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668382 5.665712 6.507996 7.280119 7.282960 33 H 3.139216 3.621661 4.036802 4.063075 3.627594 34 H 3.197134 3.610215 4.995922 5.879096 5.637519 35 H 2.761914 4.040595 4.998673 5.053846 4.100501 36 H 7.302255 8.319308 9.606206 10.030538 9.211751 37 H 8.342893 9.153841 10.523881 11.167569 10.521973 38 H 10.066870 10.649193 12.035371 12.863338 12.395635 39 H 8.171899 8.212941 9.498105 10.629506 10.606105 40 H 5.914407 6.148781 7.488468 8.494812 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976086 4.913803 4.970041 4.038905 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730030 5.643921 5.965033 5.411112 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528028 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951183 4.913307 0.000000 35 H 2.828819 7.122948 4.811883 3.496323 0.000000 36 H 7.851834 8.679548 8.565712 5.249572 5.203898 37 H 9.143914 8.289951 9.273601 5.652639 6.815314 38 H 11.048054 9.038341 10.897431 7.041302 8.943660 39 H 9.463316 7.351641 9.479828 5.038514 8.087408 40 H 7.142080 6.430465 7.563316 2.781869 5.629949 41 H 3.369128 5.308136 4.159719 3.167091 4.521332 42 H 3.390762 8.069705 4.830279 6.932727 6.061385 43 H 2.135737 8.075725 4.155190 6.558952 4.571776 44 H 2.797209 5.152398 2.705773 3.635793 2.575764 45 H 4.102275 4.582243 3.800278 2.549818 3.015036 46 H 4.249163 7.395447 6.230512 2.672557 3.062344 47 H 4.431904 8.581356 6.845219 3.908534 2.517635 48 H 3.069274 7.893227 5.738726 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220109 8.819083 10.110481 7.368297 5.462754 42 H 11.093419 12.250867 13.935311 11.605997 9.513803 43 H 9.719748 11.166018 13.144043 11.567543 9.251542 44 H 6.045249 7.113576 9.073857 8.325030 6.127928 45 H 4.822900 5.519198 7.348695 6.698132 4.618151 46 H 5.815412 6.883755 8.458294 6.373355 4.036094 47 H 5.374405 6.967077 8.861963 7.529224 5.141372 48 H 6.704210 8.114516 9.926688 8.087065 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460163 5.969721 4.518990 0.000000 45 H 4.568345 7.196539 6.079202 1.773519 0.000000 46 H 3.496665 6.399375 6.061008 4.768274 4.400705 47 H 4.899460 6.879770 5.990693 4.923653 4.818294 48 H 3.557228 5.138038 4.550290 4.421018 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823989697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000009 -0.000016 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1111 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000000919 -0.000000882 2 9 0.000000105 -0.000000246 -0.000000141 3 9 0.000000940 0.000001272 0.000000536 4 8 0.000000289 0.000000275 0.000000269 5 7 -0.000000778 0.000000123 0.000000438 6 7 -0.000000567 0.000000569 0.000000604 7 7 -0.000000772 0.000000616 0.000001137 8 7 0.000000071 -0.000000403 -0.000000123 9 7 -0.000000282 -0.000000118 0.000000138 10 6 -0.000000583 0.000000622 0.000001213 11 6 -0.000000713 0.000000515 0.000000781 12 6 -0.000000518 -0.000000146 0.000000085 13 6 0.000000235 0.000000184 0.000000005 14 6 0.000000225 -0.000000324 -0.000000323 15 6 0.000000784 -0.000000163 -0.000000573 16 6 -0.000000171 -0.000000358 -0.000000533 17 6 -0.000000088 -0.000000967 -0.000000769 18 6 -0.000000073 -0.000000699 -0.000000392 19 6 -0.000000314 -0.000000151 0.000000000 20 6 -0.000000133 -0.000000496 -0.000000434 21 6 -0.000000431 -0.000000726 -0.000000437 22 6 -0.000000423 -0.000000650 -0.000000261 23 6 -0.000000291 -0.000000249 -0.000000198 24 6 -0.000000066 -0.000000002 -0.000000120 25 6 0.000000107 -0.000000213 -0.000000041 26 6 0.000000219 0.000000348 0.000000025 27 6 0.000000584 0.000000705 0.000000251 28 6 0.000000749 0.000000866 0.000000465 29 6 0.000000656 0.000000775 0.000000212 30 6 0.000000409 0.000000396 0.000000046 31 6 0.000000134 0.000000145 0.000000150 32 1 -0.000000948 0.000000806 0.000001218 33 1 -0.000000582 0.000000393 0.000000694 34 1 0.000000195 0.000000172 0.000000099 35 1 0.000000144 -0.000000427 -0.000000482 36 1 -0.000000374 -0.000001259 -0.000000825 37 1 -0.000000656 -0.000000995 -0.000000502 38 1 -0.000000697 -0.000000829 -0.000000312 39 1 0.000000178 0.000000239 0.000000112 40 1 0.000000266 0.000000034 -0.000000085 41 1 0.000000554 0.000000863 0.000000336 42 1 0.000000788 0.000000935 0.000000325 43 1 0.000000329 0.000000253 -0.000000005 44 1 -0.000000528 -0.000000226 0.000000048 45 1 -0.000000525 -0.000000255 0.000000054 46 1 0.000000855 0.000000070 -0.000000464 47 1 0.000000866 -0.000000372 -0.000000827 48 1 0.000000915 0.000000017 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000067 Search for a local minimum. Step number 170 out of a maximum of 270 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 170 DE= 4.09D-11 DEPred=-2.21D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.85446518D-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= 2.47670426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004238 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 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0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.420110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975982 6.687838 2 9 0 -2.023080 10.801297 2.789507 3 9 0 2.366688 9.389065 -0.064353 4 8 0 1.086734 8.437004 4.451648 5 7 0 1.114457 11.198087 5.101791 6 7 0 2.091475 10.926254 5.993011 7 7 0 2.730188 12.591061 4.598086 8 7 0 -0.482867 7.381284 6.490169 9 7 0 3.758067 4.204085 11.986487 10 6 0 3.034018 11.786256 5.648985 11 6 0 1.514385 12.187891 4.279506 12 6 0 -0.113725 10.439116 5.102060 13 6 0 -0.055709 9.197589 4.168440 14 6 0 -1.347727 8.334931 4.370519 15 6 0 -1.352018 7.106931 3.450614 16 6 0 -1.466687 7.890382 5.802417 17 6 0 -2.180337 7.281649 8.048484 18 6 0 -0.859623 7.036333 7.770413 19 6 0 2.978123 4.688836 11.273369 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105056 6.381641 10.065758 22 6 0 0.823524 5.805782 10.917172 23 6 0 2.016627 5.283145 10.397743 24 6 0 2.264206 5.348820 9.020057 25 6 0 1.326448 5.924053 8.176590 26 6 0 0.056271 9.652058 2.717138 27 6 0 1.174318 9.306653 1.956446 28 6 0 1.280411 9.737414 0.642400 29 6 0 0.304996 10.513589 0.034948 30 6 0 -0.814917 10.866126 0.781472 31 6 0 -0.918335 10.434422 2.093899 32 1 0 3.973714 11.838121 6.182031 33 1 0 0.894716 12.578365 3.484230 34 1 0 0.938642 8.021959 5.322110 35 1 0 -2.212214 8.961745 4.133331 36 1 0 -2.730386 7.073652 8.954862 37 1 0 -1.012181 6.804242 10.485768 38 1 0 0.637344 5.764921 11.985037 39 1 0 3.188267 4.946499 8.618745 40 1 0 1.513893 5.969429 7.109674 41 1 0 1.956515 8.704843 2.401820 42 1 0 0.423444 10.832037 -0.994596 43 1 0 -1.610095 11.470820 0.359332 44 1 0 -0.937222 11.094418 4.812057 45 1 0 -0.271830 10.114803 6.132277 46 1 0 -0.462513 6.499239 3.630773 47 1 0 -2.238513 6.494172 3.634457 48 1 0 -1.357591 7.412348 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905110 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647759 4.245414 4.789464 0.000000 5 N 5.432432 3.917683 5.615130 2.836730 0.000000 6 N 5.892361 5.216092 6.255426 3.095428 1.350085 7 N 7.619833 5.391453 5.667737 4.469740 2.191958 8 N 2.556676 5.269122 7.423806 2.780964 4.364290 9 N 9.351797 12.709418 13.192524 9.045851 10.163846 10 C 7.179428 5.892452 6.231700 4.054999 2.080883 11 C 6.601075 4.081225 5.237267 3.779110 1.347518 12 C 4.085561 3.020714 5.826395 2.423343 1.443769 13 C 4.035291 2.888578 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718258 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226184 7.166575 2.939954 4.253715 17 C 1.715735 6.330047 9.535972 4.994580 5.905688 18 C 2.544208 6.351222 8.793633 4.094434 5.323414 19 C 8.192198 11.590950 12.288610 8.010118 9.161440 20 C 3.984200 7.639253 9.498607 4.775620 6.034158 21 C 4.702320 8.726741 10.852339 6.096156 7.023271 22 C 6.076496 9.955766 11.653976 6.985386 7.936010 23 C 6.767347 10.230078 11.244402 6.794673 7.990467 24 C 6.296803 9.323631 9.942866 5.638589 7.133629 25 C 4.981335 8.001720 9.000086 4.499731 6.108582 26 C 5.261455 2.376907 3.625450 2.355151 3.032579 27 C 6.423561 3.626473 2.347800 2.643860 3.670736 28 C 7.592375 4.081050 1.341955 4.029757 4.695453 29 C 7.833944 3.618052 2.350530 4.942727 5.176549 30 C 6.917087 2.344368 3.608288 4.794486 4.743189 31 C 5.596688 1.356071 4.067210 3.683608 3.709831 32 H 7.954232 6.967479 6.899110 4.785027 3.122805 33 H 6.805570 3.486279 4.993073 4.257187 2.137746 34 H 4.132651 4.786501 5.737793 0.975652 3.188611 35 H 2.838790 2.285955 6.226516 3.355553 4.123819 36 H 2.450926 7.239284 10.615439 6.058719 6.829344 37 H 4.426881 8.731025 11.375549 6.594086 7.267439 38 H 6.775037 10.816687 12.700899 8.005869 8.782141 39 H 7.122246 9.768153 9.788135 5.827930 7.466727 40 H 4.922780 7.383832 7.992987 3.651917 5.615159 41 H 6.564185 4.514709 2.591989 2.242777 3.770301 42 H 8.867638 4.506202 2.593014 5.986461 6.146335 43 H 7.354610 2.554323 4.508660 5.764024 5.476174 44 H 4.164263 2.314242 6.132163 3.359783 2.074628 45 H 3.481060 3.835657 6.773972 2.735913 2.038921 46 H 4.215636 4.653043 5.478086 2.613223 5.170097 47 H 3.470111 4.394505 6.577954 3.936961 5.960059 48 H 4.611240 3.475406 4.884446 3.350818 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406674 0.000000 9 N 9.158975 11.224364 7.634765 0.000000 10 C 1.321493 1.358091 5.699109 9.908456 0.000000 11 C 2.204736 1.319930 5.655043 11.321343 2.084722 12 C 2.427757 3.601762 3.378380 10.062888 3.467304 13 C 3.305714 4.411515 2.978565 10.030046 4.294138 14 C 4.601689 5.898798 2.479988 10.056639 5.722395 15 C 5.736607 6.932300 3.173261 10.363426 6.779840 16 C 4.681171 6.415649 1.303872 8.895479 5.954638 17 C 5.979673 8.013011 2.306442 7.761695 7.296477 18 C 5.196116 7.335216 1.378391 6.864398 6.497897 19 C 8.220323 10.347271 6.488971 1.162684 9.055948 20 C 5.585050 7.826869 2.462587 5.394847 6.797300 21 C 6.485794 8.745910 3.731872 4.832666 7.653204 22 C 7.216252 9.466056 4.877215 3.510044 8.270801 23 C 7.159046 9.356860 5.091051 2.592507 8.116418 24 C 6.348276 8.498295 4.251783 3.513082 7.307347 25 C 5.511379 7.695789 2.870743 4.835946 6.608329 26 C 4.061647 4.396081 4.436535 11.371215 4.692281 27 C 4.445014 4.492920 5.196918 11.546154 4.820971 28 C 5.540776 5.088477 6.546517 12.862535 5.686719 29 C 6.233804 5.569531 7.218166 13.948936 6.370608 30 C 5.967484 5.487232 6.696536 13.814750 6.273246 31 C 4.950145 4.922780 5.370147 12.591630 5.485179 32 H 2.100013 2.149920 6.310267 9.592535 1.081600 33 H 3.233525 2.147043 6.159793 12.272559 3.144871 34 H 3.195944 4.960900 1.948209 8.181641 4.320575 35 H 5.083251 6.149412 3.323128 10.952243 6.148009 36 H 6.845834 8.901750 3.349730 7.715256 8.146521 37 H 6.841676 9.064072 4.071605 5.636332 8.036583 38 H 8.041034 10.273423 5.836187 3.489287 9.063447 39 H 6.622303 8.649558 4.892468 3.495359 7.458253 40 H 5.113771 7.185642 2.522732 5.651199 6.187072 41 H 4.224871 4.530435 4.941355 10.740961 4.604367 42 H 7.184557 6.300264 8.291610 14.951855 7.201583 43 H 6.762877 6.169281 7.455340 14.724582 7.046113 44 H 3.255140 3.966814 4.099983 10.999767 4.117017 45 H 2.502610 4.183025 2.764914 9.243832 3.735767 46 H 5.630407 6.945454 2.992417 9.638412 6.652177 47 H 6.629851 7.923927 3.467614 10.533750 7.737186 48 H 6.094502 6.953721 4.181361 11.328546 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206065 4.787682 4.820748 3.915364 4.675152 18 C 6.660397 4.388098 4.276858 3.672041 4.348344 19 C 10.358208 8.983891 8.944999 8.925040 9.262440 20 C 7.370175 5.371402 5.292238 4.935458 5.478744 21 C 8.355587 6.411044 6.535316 6.147791 6.770605 22 C 9.234025 7.494114 7.604130 7.346400 7.885141 23 C 9.239079 7.691989 7.643407 7.547166 7.933257 24 C 8.355115 6.849553 6.613109 6.601601 6.869259 25 C 7.379584 5.649127 5.356460 5.239249 5.559517 26 C 3.316253 2.517183 1.524913 2.537656 2.999823 27 C 3.716691 3.582795 2.533334 3.623907 3.667928 28 C 4.391824 4.724888 3.809145 4.772100 4.662102 29 C 4.720401 5.084928 4.352898 5.125935 5.100763 30 C 4.405560 4.397896 3.851229 4.424035 4.641588 31 C 3.710749 3.113913 2.564684 3.126538 3.619525 32 H 3.128936 4.453169 5.221419 6.623568 7.629432 33 H 1.081168 2.865434 3.577862 4.880654 5.914857 34 H 4.332838 2.645476 1.924005 2.496190 3.096272 35 H 4.931220 2.743122 2.169647 1.093842 2.155545 36 H 8.126037 5.746073 5.880037 4.951644 5.674306 37 H 8.595632 6.557732 6.822872 6.312834 7.049858 38 H 10.069704 8.353896 8.565204 8.278064 8.865378 39 H 8.606314 7.310203 6.957037 7.078428 7.210495 40 H 6.832212 5.163115 4.640639 4.613832 4.784985 41 H 3.981558 3.819017 2.722645 3.864017 3.820954 42 H 5.553796 6.132875 5.436723 6.177138 6.065359 43 H 5.064023 5.079075 4.700319 5.098260 5.354079 44 H 2.736726 1.091636 2.188439 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725672 4.171980 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880576 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763373 10.314062 6.775112 27 C 4.875677 7.243430 6.564563 10.553815 7.385979 28 C 6.130567 8.535668 7.917332 11.890663 8.766156 29 C 6.579040 8.991055 8.560669 12.937367 9.560426 30 C 5.872797 8.217195 7.969605 12.752488 9.104712 31 C 4.530556 6.854905 6.616138 11.508989 7.774888 32 H 6.732512 7.881461 6.995804 8.833188 7.081986 33 H 5.738240 7.638296 7.222409 11.280777 8.078422 34 H 2.456342 4.208231 3.193651 7.119458 3.801507 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672766 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893436 7.143098 6.287794 9.791649 6.922748 42 H 7.643646 10.057944 9.637376 13.955941 10.631110 43 H 6.516692 8.774815 8.669026 13.644166 9.878810 44 H 3.395142 5.153348 5.022544 9.905047 6.144482 45 H 2.546476 3.916760 3.536378 8.150714 4.488633 46 H 2.767613 4.804087 4.193183 8.574661 5.087829 47 H 2.691685 4.484099 4.393337 9.424729 5.576522 48 H 3.436137 5.708157 5.405108 10.243388 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051082 7.944786 6.731790 27 C 8.715127 9.626722 9.389015 8.169878 7.082043 28 C 10.098535 11.010786 10.749383 9.508561 8.444398 29 C 10.856255 11.868239 11.733488 10.547299 9.401784 30 C 10.335012 11.446571 11.474318 10.382482 9.148623 31 C 8.979811 10.114769 10.203112 9.163165 7.898204 32 H 7.841740 8.290620 8.035555 7.286140 6.779565 33 H 9.094803 10.055922 10.113139 9.207997 8.153803 34 H 5.126612 6.019088 5.867300 4.751590 3.563659 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933484 4.253050 5.274651 5.284434 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407482 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269419 9.066391 8.697495 7.426885 6.440323 42 H 11.933850 12.934973 12.771603 11.564919 10.440996 43 H 11.062531 12.226330 12.337347 11.291468 10.024941 44 H 7.106627 8.266942 8.584638 7.808220 6.570918 45 H 5.425550 6.531668 6.839310 6.122528 4.929107 46 H 6.445979 7.431445 7.308687 6.148401 4.918910 47 H 6.776868 7.930189 8.081760 7.112735 5.802151 48 H 7.834087 8.936215 8.936423 7.821867 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668396 5.665732 6.508022 7.280145 7.282980 33 H 3.139218 3.621658 4.036801 4.063080 3.627604 34 H 3.197136 3.610218 4.995925 5.879098 5.637521 35 H 2.761912 4.040593 4.998669 5.053841 4.100496 36 H 7.302248 8.319305 9.606203 10.030532 9.211741 37 H 8.342857 9.153807 10.523848 11.167535 10.521938 38 H 10.066848 10.649171 12.035350 12.863317 12.395613 39 H 8.171943 8.212988 9.498150 10.629549 10.606145 40 H 5.914456 6.148832 7.488515 8.494855 8.333495 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976081 4.913797 4.970034 4.038897 45 H 3.461929 4.492440 5.717571 6.137521 5.430519 46 H 3.323272 3.655703 4.738558 5.443715 5.226127 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528043 0.000000 33 H 3.133156 4.160087 0.000000 34 H 4.437307 4.951183 4.913305 0.000000 35 H 2.828814 7.122950 4.811890 3.496325 0.000000 36 H 7.851823 8.679500 8.565690 5.249566 5.203898 37 H 9.143877 8.289828 9.273526 5.652603 6.815303 38 H 11.048032 9.038253 10.897384 7.041279 8.943654 39 H 9.463356 7.351800 9.479926 5.038559 8.087418 40 H 7.142122 6.430613 7.563416 2.781939 5.629960 41 H 3.369128 5.308156 4.159712 3.167094 4.521331 42 H 3.390762 8.069734 4.830284 6.932730 6.061380 43 H 2.135737 8.075745 4.155204 6.558953 4.571770 44 H 2.797202 5.152399 2.705775 3.635797 2.575766 45 H 4.102271 4.582243 3.800278 2.549825 3.015032 46 H 4.249168 7.395451 6.230515 2.672552 3.062344 47 H 4.431903 8.581357 6.845224 3.908532 2.517634 48 H 3.069277 7.893233 5.738732 3.764917 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757933 4.298369 4.957754 2.475320 0.000000 41 H 8.220109 8.819051 10.110460 7.368346 5.462811 42 H 11.093414 12.250833 13.935290 11.606039 9.513845 43 H 9.719736 11.165982 13.144021 11.567582 9.251580 44 H 6.045232 7.113524 9.073832 8.325109 6.128011 45 H 4.822871 5.519132 7.348665 6.698221 4.618251 46 H 5.815421 6.883758 8.458288 6.373309 4.036042 47 H 5.374425 6.967101 8.861972 7.529168 5.141308 48 H 6.704221 8.114518 9.926683 8.087031 5.700428 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969714 4.518982 0.000000 45 H 4.568349 7.196537 6.079196 1.773519 0.000000 46 H 3.496672 6.399383 6.061014 4.768276 4.400703 47 H 4.899461 6.879769 5.990691 4.923653 4.818290 48 H 3.557224 5.138039 4.550294 4.421019 4.732996 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2818758822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000009 0.000016 -0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 856 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 -0.000001033 -0.000000648 2 9 -0.000000101 -0.000000147 -0.000000207 3 9 0.000000952 0.000001269 0.000000559 4 8 0.000000171 0.000000377 0.000000012 5 7 -0.000000371 0.000000357 0.000000643 6 7 -0.000000832 0.000000130 0.000000817 7 7 -0.000000846 0.000000800 0.000001013 8 7 0.000000057 -0.000000279 -0.000000548 9 7 -0.000000353 -0.000000048 0.000000080 10 6 -0.000001092 0.000000637 0.000000816 11 6 -0.000000567 0.000000388 0.000000743 12 6 -0.000000260 0.000000032 0.000000270 13 6 -0.000000028 -0.000000012 0.000000021 14 6 0.000000328 -0.000000184 -0.000000436 15 6 0.000000746 -0.000000092 -0.000000531 16 6 0.000000340 -0.000000623 -0.000000398 17 6 -0.000000393 -0.000000984 -0.000000632 18 6 -0.000000178 -0.000000530 -0.000000524 19 6 -0.000000239 -0.000000207 0.000000043 20 6 -0.000000211 -0.000000508 -0.000000238 21 6 -0.000000455 -0.000000783 -0.000000347 22 6 -0.000000552 -0.000000641 -0.000000295 23 6 -0.000000207 -0.000000316 -0.000000007 24 6 0.000000126 -0.000000061 0.000000029 25 6 0.000000016 -0.000000063 -0.000000280 26 6 0.000000386 0.000000284 0.000000181 27 6 0.000000498 0.000000689 0.000000323 28 6 0.000000675 0.000000951 0.000000266 29 6 0.000000649 0.000000734 0.000000338 30 6 0.000000413 0.000000358 0.000000130 31 6 0.000000352 0.000000190 -0.000000143 32 1 -0.000000969 0.000000760 0.000001238 33 1 -0.000000563 0.000000435 0.000000680 34 1 0.000000105 0.000000160 0.000000012 35 1 0.000000201 -0.000000439 -0.000000461 36 1 -0.000000384 -0.000001213 -0.000000867 37 1 -0.000000611 -0.000001074 -0.000000546 38 1 -0.000000692 -0.000000859 -0.000000337 39 1 0.000000244 0.000000261 0.000000078 40 1 0.000000287 0.000000077 -0.000000141 41 1 0.000000642 0.000000783 0.000000396 42 1 0.000000792 0.000000922 0.000000362 43 1 0.000000374 0.000000234 0.000000019 44 1 -0.000000448 -0.000000210 0.000000144 45 1 -0.000000530 -0.000000228 0.000000141 46 1 0.000000897 0.000000056 -0.000000438 47 1 0.000000886 -0.000000367 -0.000000821 48 1 0.000000907 0.000000020 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000070 Search for a local minimum. Step number 171 out of a maximum of 270 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 171 DE= -8.64D-12 DEPred=-2.42D-11 R= 3.57D-01 Trust test= 3.57D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.47275961D-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= 2.47670437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004401 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 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0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.614860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975954 6.687832 2 9 0 -2.023071 10.801318 2.789516 3 9 0 2.366677 9.389046 -0.064355 4 8 0 1.086723 8.436986 4.451641 5 7 0 1.114477 11.198072 5.101787 6 7 0 2.091504 10.926226 5.992993 7 7 0 2.730213 12.591033 4.598065 8 7 0 -0.482874 7.381293 6.490173 9 7 0 3.758085 4.204136 11.986497 10 6 0 3.034049 11.786221 5.648957 11 6 0 1.514403 12.187874 4.279500 12 6 0 -0.113710 10.439110 5.102067 13 6 0 -0.055713 9.197585 4.168442 14 6 0 -1.347738 8.334940 4.370523 15 6 0 -1.352047 7.106945 3.450612 16 6 0 -1.466696 7.890383 5.802420 17 6 0 -2.180352 7.281621 8.048477 18 6 0 -0.859633 7.036325 7.770413 19 6 0 2.978136 4.688875 11.273377 20 6 0 0.127336 6.443667 8.683991 21 6 0 -0.105093 6.381578 10.065752 22 6 0 0.823493 5.805731 10.917167 23 6 0 2.016633 5.283171 10.397749 24 6 0 2.264244 5.348909 9.020072 25 6 0 1.326479 5.924129 8.176603 26 6 0 0.056268 9.652057 2.717141 27 6 0 1.174310 9.306641 1.956445 28 6 0 1.280405 9.737404 0.642401 29 6 0 0.304997 10.513591 0.034953 30 6 0 -0.814911 10.866138 0.781480 31 6 0 -0.918331 10.434433 2.093905 32 1 0 3.973753 11.838076 6.181991 33 1 0 0.894727 12.578357 3.484233 34 1 0 0.938632 8.021946 5.322105 35 1 0 -2.212220 8.961764 4.133344 36 1 0 -2.730405 7.073613 8.954851 37 1 0 -1.012250 6.804118 10.485757 38 1 0 0.637287 5.764820 11.985026 39 1 0 3.188334 4.946648 8.618768 40 1 0 1.513950 5.969554 7.109694 41 1 0 1.956501 8.704822 2.401817 42 1 0 0.423446 10.832041 -0.994591 43 1 0 -1.610083 11.470843 0.359343 44 1 0 -0.937205 11.094419 4.812074 45 1 0 -0.271808 10.114795 6.132284 46 1 0 -0.462545 6.499244 3.630762 47 1 0 -2.238546 6.494193 3.634458 48 1 0 -1.357625 7.412367 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905132 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789459 0.000000 5 N 5.432466 3.917681 5.615122 2.836733 0.000000 6 N 5.892401 5.216090 6.255406 3.095426 1.350085 7 N 7.619868 5.391442 5.667720 4.469743 2.191957 8 N 2.556675 5.269122 7.423803 2.780960 4.364281 9 N 9.351799 12.709408 13.192511 9.045842 10.163810 10 C 7.179468 5.892444 6.231675 4.054999 2.080882 11 C 6.601106 4.081215 5.237260 3.779114 1.347518 12 C 4.085591 3.020719 5.826394 2.423344 1.443769 13 C 4.035303 2.888580 4.880697 1.401383 2.498484 14 C 2.846616 3.006440 5.880150 2.437949 3.846397 15 C 3.718240 3.812573 5.602846 2.952739 5.054448 16 C 1.739513 4.226191 7.166574 2.939953 4.253722 17 C 1.715735 6.330062 9.535972 4.994585 5.905715 18 C 2.544208 6.351228 8.793632 4.094435 5.323421 19 C 8.192200 11.590942 12.288599 8.010110 9.161408 20 C 3.984201 7.639255 9.498603 4.775618 6.034153 21 C 4.702319 8.726761 10.852354 6.096177 7.023312 22 C 6.076496 9.955779 11.653986 6.985401 7.936036 23 C 6.767349 10.230072 11.244393 6.794666 7.990442 24 C 6.296806 9.323608 9.942837 5.638557 7.133556 25 C 4.981338 8.001698 9.000058 4.499697 6.108511 26 C 5.261464 2.376907 3.625450 2.355149 3.032574 27 C 6.423565 3.626473 2.347800 2.643856 3.670730 28 C 7.592380 4.081050 1.341955 4.029753 4.695445 29 C 7.833952 3.618052 2.350530 4.942724 5.176541 30 C 6.917100 2.344368 3.608288 4.794484 4.743182 31 C 5.596703 1.356071 4.067210 3.683607 3.709826 32 H 7.954274 6.967471 6.899078 4.785025 3.122804 33 H 6.805595 3.486265 4.993078 4.257193 2.137746 34 H 4.132656 4.786502 5.737789 0.975652 3.188610 35 H 2.838792 2.285960 6.226519 3.355552 4.123817 36 H 2.450924 7.239300 10.615439 6.058725 6.829376 37 H 4.426879 8.731065 11.375582 6.594126 7.267526 38 H 6.775035 10.816711 12.700921 8.005895 8.782193 39 H 7.122250 9.768116 9.788086 5.827879 7.466615 40 H 4.922786 7.383793 7.992937 3.651847 5.615039 41 H 6.564185 4.514709 2.591989 2.242773 3.770297 42 H 8.867646 4.506202 2.593014 5.986457 6.146326 43 H 7.354626 2.554322 4.508660 5.764023 5.476167 44 H 4.164291 2.314251 6.132169 3.359784 2.074627 45 H 3.481100 3.835666 6.773968 2.735911 2.038921 46 H 4.215618 4.653039 5.478078 2.613220 5.170096 47 H 3.470081 4.394507 6.577953 3.936959 5.960058 48 H 4.611222 3.475400 4.884449 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158934 11.224326 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908414 0.000000 11 C 2.204736 1.319930 5.655035 11.321307 2.084721 12 C 2.427756 3.601762 3.378368 10.062857 3.467302 13 C 3.305711 4.411513 2.978560 10.030034 4.294134 14 C 4.601690 5.898795 2.479990 10.056641 5.722393 15 C 5.736606 6.932295 3.173273 10.363449 6.779836 16 C 4.681180 6.415655 1.303872 8.895480 5.954646 17 C 5.979708 8.013042 2.306442 7.761698 7.296513 18 C 5.196128 7.335227 1.378391 6.864400 6.497910 19 C 8.220287 10.347239 6.488971 1.162684 9.055912 20 C 5.585047 7.826868 2.462587 5.394848 6.797300 21 C 6.485848 8.745964 3.731878 4.832666 7.653264 22 C 7.216288 9.466095 4.877219 3.510044 8.270844 23 C 7.159019 9.356836 5.091051 2.592507 8.116392 24 C 6.348189 8.498213 4.251779 3.513083 7.307256 25 C 5.511296 7.695713 2.870737 4.835947 6.608246 26 C 4.061637 4.396071 4.436532 11.371203 4.692268 27 C 4.444999 4.492907 5.196914 11.546142 4.820953 28 C 5.540759 5.088459 6.546515 12.862522 5.686696 29 C 6.233788 5.569509 7.218165 13.948923 6.370585 30 C 5.967473 5.487212 6.696535 13.814738 6.273227 31 C 4.950137 4.922765 5.370146 12.591619 5.485165 32 H 2.100013 2.149920 6.310263 9.592489 1.081600 33 H 3.233526 2.147043 6.159784 12.272526 3.144870 34 H 3.195942 4.960902 1.948204 8.181633 4.320575 35 H 5.083251 6.149407 3.323126 10.952241 6.148006 36 H 6.845876 8.901789 3.349730 7.715263 8.146566 37 H 6.841782 9.064178 4.071616 5.636331 8.036698 38 H 8.041102 10.273495 5.836193 3.489287 9.063526 39 H 6.622166 8.649424 4.892461 3.495360 7.458105 40 H 5.113627 7.185510 2.522721 5.651199 6.186927 41 H 4.224856 4.530427 4.941350 10.740949 4.604351 42 H 7.184540 6.300241 8.291609 14.951843 7.201558 43 H 6.762867 6.169260 7.455341 14.724571 7.046094 44 H 3.255140 3.966813 4.099969 10.999732 4.117016 45 H 2.502611 4.183026 2.764899 9.243795 3.735767 46 H 5.630406 6.945450 2.992434 9.638442 6.652173 47 H 6.629851 7.923923 3.467627 10.533779 7.737184 48 H 6.094499 6.953715 4.181372 11.328570 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800545 2.546667 1.566627 0.000000 15 C 5.892320 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206090 4.787701 4.820755 3.915364 4.675143 18 C 6.660404 4.388099 4.276859 3.672043 4.348349 19 C 10.358177 8.983863 8.944988 8.925042 9.262462 20 C 7.370170 5.371392 5.292235 4.935460 5.478755 21 C 8.355630 6.411069 6.535335 6.147798 6.770608 22 C 9.234053 7.494128 7.604142 7.346407 7.885149 23 C 9.239055 7.691965 7.643398 7.547168 7.933276 24 C 8.355042 6.849494 6.613079 6.601598 6.869289 25 C 7.379514 5.649068 5.356428 5.239245 5.559545 26 C 3.316246 2.517184 1.524913 2.537657 2.999821 27 C 3.716685 3.582794 2.533334 3.623907 3.667926 28 C 4.391816 4.724888 3.809145 4.772100 4.662100 29 C 4.720388 5.084929 4.352898 5.125936 5.100761 30 C 4.405546 4.397898 3.851229 4.424037 4.641586 31 C 3.710738 3.113916 2.564685 3.126540 3.619523 32 H 3.128935 4.453167 5.221414 6.623567 7.629428 33 H 1.081168 2.865433 3.577862 4.880650 5.914852 34 H 4.332839 2.645472 1.924003 2.496189 3.096275 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126067 5.746095 5.880046 4.951643 5.674295 37 H 8.595722 6.557794 6.822911 6.312848 7.049853 38 H 10.069761 8.353928 8.565227 8.278073 8.865380 39 H 8.606198 7.310118 6.956990 7.078422 7.210532 40 H 6.832094 5.163020 4.640581 4.613823 4.785026 41 H 3.981557 3.819016 2.722644 3.864015 3.820952 42 H 5.553783 6.132876 5.436723 6.177140 6.065357 43 H 5.064008 5.079078 4.700320 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725676 4.171983 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714995 3.515427 2.173403 1.093227 48 H 5.880570 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543670 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314052 6.775110 27 C 4.875676 7.243433 6.564562 10.553804 7.385976 28 C 6.130567 8.535671 7.917332 11.890652 8.766153 29 C 6.579042 8.991060 8.560671 12.937356 9.560424 30 C 5.872800 8.217204 7.969608 12.752478 9.104711 31 C 4.530561 6.854915 6.616141 11.508979 7.774887 32 H 6.732521 7.881501 6.995821 8.833150 7.081989 33 H 5.738241 7.638314 7.222412 11.280748 8.078415 34 H 2.456341 4.208236 3.193652 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729525 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893433 7.143097 6.287791 9.791637 6.922743 42 H 7.643648 10.057949 9.637378 13.955930 10.631108 43 H 6.516697 8.774826 8.669030 13.644156 9.878810 44 H 3.395143 5.153363 5.022541 9.905015 6.144468 45 H 2.546484 3.916786 3.536380 8.150680 4.488620 46 H 2.767613 4.804080 4.193191 8.574690 5.087846 47 H 2.691683 4.484082 4.393339 9.424756 5.576534 48 H 3.436137 5.708149 5.405112 10.243410 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051074 7.944758 6.731761 27 C 8.715143 9.626733 9.389006 8.169848 7.082013 28 C 10.098551 11.010797 10.749374 9.508533 8.444371 29 C 10.856272 11.868251 11.733480 10.547272 9.401758 30 C 10.335030 11.446583 11.474311 10.382457 9.148599 31 C 8.979830 10.114781 10.203105 9.163139 7.898179 32 H 7.841808 8.290671 8.035528 7.286042 6.779476 33 H 9.094839 10.055946 10.113116 9.207931 8.153741 34 H 5.126632 6.019102 5.867294 4.751561 3.563625 35 H 6.803735 8.074426 8.405832 7.547950 6.172322 36 H 2.933475 4.253046 5.274658 5.284446 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066401 8.697485 7.426854 6.440290 42 H 11.933867 12.934985 12.771595 11.564893 10.440971 43 H 11.062549 12.226342 12.337340 11.291444 10.024918 44 H 7.106646 8.266949 8.584611 7.808163 6.570861 45 H 5.425576 6.531679 6.839280 6.122462 4.929041 46 H 6.445985 7.431458 7.308713 6.148440 4.918947 47 H 6.776861 7.930190 8.081784 7.112779 5.802194 48 H 7.834092 8.936225 8.936443 7.821894 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429931 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668382 5.665711 6.507995 7.280117 7.282959 33 H 3.139216 3.621661 4.036802 4.063075 3.627593 34 H 3.197134 3.610215 4.995922 5.879096 5.637519 35 H 2.761915 4.040595 4.998673 5.053846 4.100501 36 H 7.302256 8.319308 9.606206 10.030538 9.211751 37 H 8.342894 9.153842 10.523882 11.167571 10.521975 38 H 10.066871 10.649193 12.035372 12.863339 12.395636 39 H 8.171897 8.212939 9.498103 10.629504 10.606103 40 H 5.914405 6.148779 7.488466 8.494810 8.333452 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976086 4.913803 4.970042 4.038906 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323266 3.655695 4.738550 5.443707 5.226120 47 H 4.009956 4.730029 5.643921 5.965033 5.411112 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528028 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951183 4.913307 0.000000 35 H 2.828819 7.122948 4.811882 3.496323 0.000000 36 H 7.851834 8.679550 8.565713 5.249572 5.203898 37 H 9.143915 8.289955 9.273604 5.652640 6.815315 38 H 11.048055 9.038344 10.897433 7.041303 8.943660 39 H 9.463314 7.351635 9.479824 5.038512 8.087408 40 H 7.142078 6.430460 7.563312 2.781866 5.629948 41 H 3.369128 5.308135 4.159720 3.167091 4.521332 42 H 3.390762 8.069704 4.830279 6.932727 6.061385 43 H 2.135737 8.075724 4.155190 6.558952 4.571776 44 H 2.797210 5.152398 2.705773 3.635792 2.575764 45 H 4.102276 4.582243 3.800278 2.549818 3.015036 46 H 4.249163 7.395447 6.230512 2.672557 3.062344 47 H 4.431904 8.581356 6.845219 3.908534 2.517635 48 H 3.069274 7.893227 5.738726 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475319 0.000000 41 H 8.220109 8.819084 10.110482 7.368294 5.462751 42 H 11.093419 12.250869 13.935312 11.605995 9.513802 43 H 9.719748 11.166019 13.144044 11.567542 9.251541 44 H 6.045250 7.113578 9.073858 8.325027 6.127925 45 H 4.822901 5.519200 7.348696 6.698129 4.618148 46 H 5.815411 6.883755 8.458294 6.373357 4.036097 47 H 5.374405 6.967076 8.861962 7.529227 5.141374 48 H 6.704209 8.114516 9.926688 8.087066 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460163 5.969722 4.518991 0.000000 45 H 4.568344 7.196539 6.079202 1.773519 0.000000 46 H 3.496665 6.399375 6.061008 4.768274 4.400705 47 H 4.899460 6.879770 5.990693 4.923652 4.818294 48 H 3.557228 5.138038 4.550290 4.421018 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824230943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000017 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2253 201. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 -0.000000914 -0.000000893 2 9 0.000000119 -0.000000253 -0.000000139 3 9 0.000000941 0.000001272 0.000000534 4 8 0.000000297 0.000000270 0.000000287 5 7 -0.000000790 0.000000122 0.000000428 6 7 -0.000000548 0.000000580 0.000000590 7 7 -0.000000773 0.000000598 0.000001134 8 7 0.000000072 -0.000000414 -0.000000109 9 7 -0.000000277 -0.000000122 0.000000141 10 6 -0.000000564 0.000000628 0.000001245 11 6 -0.000000724 0.000000525 0.000000780 12 6 -0.000000529 -0.000000154 0.000000076 13 6 0.000000248 0.000000187 0.000000005 14 6 0.000000218 -0.000000332 -0.000000319 15 6 0.000000785 -0.000000166 -0.000000576 16 6 -0.000000192 -0.000000338 -0.000000538 17 6 -0.000000082 -0.000000966 -0.000000775 18 6 -0.000000063 -0.000000705 -0.000000382 19 6 -0.000000329 -0.000000142 -0.000000010 20 6 -0.000000121 -0.000000500 -0.000000441 21 6 -0.000000434 -0.000000721 -0.000000447 22 6 -0.000000412 -0.000000654 -0.000000260 23 6 -0.000000285 -0.000000251 -0.000000210 24 6 -0.000000078 0.000000002 -0.000000121 25 6 0.000000111 -0.000000220 -0.000000026 26 6 0.000000211 0.000000355 0.000000012 27 6 0.000000591 0.000000705 0.000000246 28 6 0.000000755 0.000000859 0.000000479 29 6 0.000000655 0.000000778 0.000000204 30 6 0.000000404 0.000000399 0.000000047 31 6 0.000000119 0.000000147 0.000000164 32 1 -0.000000945 0.000000808 0.000001218 33 1 -0.000000582 0.000000391 0.000000696 34 1 0.000000198 0.000000175 0.000000102 35 1 0.000000141 -0.000000426 -0.000000483 36 1 -0.000000374 -0.000001262 -0.000000823 37 1 -0.000000658 -0.000000992 -0.000000499 38 1 -0.000000698 -0.000000827 -0.000000307 39 1 0.000000172 0.000000239 0.000000114 40 1 0.000000264 0.000000032 -0.000000080 41 1 0.000000548 0.000000868 0.000000332 42 1 0.000000788 0.000000936 0.000000321 43 1 0.000000327 0.000000254 -0.000000006 44 1 -0.000000534 -0.000000227 0.000000042 45 1 -0.000000525 -0.000000257 0.000000051 46 1 0.000000853 0.000000071 -0.000000465 47 1 0.000000866 -0.000000371 -0.000000827 48 1 0.000000915 0.000000016 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000073 Search for a local minimum. Step number 172 out of a maximum of 270 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 172 DE= 2.41D-11 DEPred=-2.61D-11 R=-9.22D-01 Trust test=-9.22D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.23475915D-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= 2.47670426D-03 Quartic linear search produced a step of -0.74987. Iteration 1 RMS(Cart)= 0.00003454 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R4 2.53593 0.00000 -0.00000 0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 0.00000 -0.00000 2.64997 R38 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 0.00000 -0.00000 1.56326 A2 1.86235 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.531538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961552 7.975972 6.687835 2 9 0 -2.023078 10.801305 2.789508 3 9 0 2.366685 9.389060 -0.064352 4 8 0 1.086730 8.437000 4.451645 5 7 0 1.114462 11.198083 5.101791 6 7 0 2.091481 10.926245 5.993008 7 7 0 2.730195 12.591051 4.598081 8 7 0 -0.482869 7.381286 6.490169 9 7 0 3.758073 4.204102 11.986490 10 6 0 3.034025 11.786245 5.648978 11 6 0 1.514389 12.187885 4.279505 12 6 0 -0.113722 10.439115 5.102063 13 6 0 -0.055712 9.197589 4.168441 14 6 0 -1.347730 8.334933 4.370519 15 6 0 -1.352024 7.106934 3.450613 16 6 0 -1.466690 7.890381 5.802417 17 6 0 -2.180342 7.281638 8.048481 18 6 0 -0.859626 7.036329 7.770412 19 6 0 2.978127 4.688849 11.273372 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105063 6.381630 10.065757 22 6 0 0.823519 5.805774 10.917171 23 6 0 2.016629 5.283153 10.397745 24 6 0 2.264215 5.348839 9.020060 25 6 0 1.326454 5.924068 8.176593 26 6 0 0.056269 9.652059 2.717140 27 6 0 1.174315 9.306651 1.956446 28 6 0 1.280410 9.737412 0.642401 29 6 0 0.304996 10.513591 0.034950 30 6 0 -0.814915 10.866131 0.781474 31 6 0 -0.918334 10.434427 2.093900 32 1 0 3.973724 11.838106 6.182021 33 1 0 0.894719 12.578362 3.484231 34 1 0 0.938638 8.021955 5.322107 35 1 0 -2.212217 8.961748 4.133334 36 1 0 -2.730392 7.073637 8.954858 37 1 0 -1.012195 6.804219 10.485765 38 1 0 0.637333 5.764904 11.985035 39 1 0 3.188281 4.946531 8.618750 40 1 0 1.513904 5.969453 7.109678 41 1 0 1.956510 8.704838 2.401820 42 1 0 0.423445 10.832040 -0.994594 43 1 0 -1.610091 11.470828 0.359335 44 1 0 -0.937218 11.094419 4.812063 45 1 0 -0.271825 10.114801 6.132280 46 1 0 -0.462520 6.499240 3.630771 47 1 0 -2.238520 6.494177 3.634455 48 1 0 -1.357596 7.412353 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905119 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647761 4.245415 4.789461 0.000000 5 N 5.432442 3.917684 5.615128 2.836730 0.000000 6 N 5.892371 5.216092 6.255421 3.095426 1.350085 7 N 7.619843 5.391450 5.667730 4.469738 2.191957 8 N 2.556676 5.269124 7.423804 2.780963 4.364287 9 N 9.351797 12.709417 13.192519 9.045849 10.163834 10 C 7.179439 5.892450 6.231691 4.054997 2.080882 11 C 6.601085 4.081222 5.237263 3.779109 1.347518 12 C 4.085570 3.020717 5.826395 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498484 14 C 2.846617 3.006439 5.880149 2.437949 3.846397 15 C 3.718254 3.812577 5.602846 2.952738 5.054447 16 C 1.739513 4.226188 7.166574 2.939954 4.253717 17 C 1.715735 6.330053 9.535971 4.994582 5.905696 18 C 2.544208 6.351225 8.793631 4.094434 5.323415 19 C 8.192198 11.590950 12.288606 8.010117 9.161429 20 C 3.984200 7.639256 9.498604 4.775620 6.034156 21 C 4.702320 8.726746 10.852340 6.096160 7.023277 22 C 6.076496 9.955769 11.653976 6.985388 7.936012 23 C 6.767347 10.230078 11.244398 6.794672 7.990458 24 C 6.296803 9.323628 9.942858 5.638583 7.133611 25 C 4.981335 8.001718 9.000079 4.499725 6.108566 26 C 5.261458 2.376907 3.625450 2.355150 3.032577 27 C 6.423561 3.626473 2.347800 2.643857 3.670734 28 C 7.592376 4.081050 1.341955 4.029755 4.695450 29 C 7.833947 3.618052 2.350530 4.942725 5.176547 30 C 6.917092 2.344368 3.608288 4.794485 4.743187 31 C 5.596693 1.356071 4.067210 3.683607 3.709830 32 H 7.954243 6.967477 6.899100 4.785024 3.122804 33 H 6.805578 3.486275 4.993072 4.257186 2.137746 34 H 4.132652 4.786502 5.737790 0.975652 3.188611 35 H 2.838791 2.285959 6.226516 3.355553 4.123820 36 H 2.450925 7.239291 10.615438 6.058721 6.829354 37 H 4.426881 8.731034 11.375554 6.594093 7.267454 38 H 6.775037 10.816692 12.700901 8.005874 8.782148 39 H 7.122247 9.768148 9.788123 5.827920 7.466701 40 H 4.922781 7.383827 7.992976 3.651904 5.615134 41 H 6.564184 4.514709 2.591989 2.242775 3.770300 42 H 8.867641 4.506202 2.593014 5.986459 6.146333 43 H 7.354617 2.554323 4.508660 5.764023 5.476173 44 H 4.164272 2.314247 6.132166 3.359783 2.074627 45 H 3.481072 3.835661 6.773971 2.735913 2.038921 46 H 4.215630 4.653044 5.478083 2.613221 5.170096 47 H 3.470104 4.394508 6.577951 3.936959 5.960058 48 H 4.611236 3.475407 4.884444 3.350815 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406671 0.000000 9 N 9.158961 11.224350 7.634765 0.000000 10 C 1.321493 1.358091 5.699106 9.908441 0.000000 11 C 2.204736 1.319930 5.655040 11.321331 2.084722 12 C 2.427756 3.601762 3.378376 10.062879 3.467303 13 C 3.305712 4.411513 2.978564 10.030043 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722393 15 C 5.736605 6.932296 3.173263 10.363432 6.779836 16 C 4.681172 6.415650 1.303872 8.895480 5.954639 17 C 5.979682 8.013020 2.306443 7.761696 7.296486 18 C 5.196118 7.335218 1.378391 6.864399 6.497899 19 C 8.220310 10.347260 6.488971 1.162684 9.055935 20 C 5.585047 7.826867 2.462587 5.394847 6.797298 21 C 6.485802 8.745918 3.731873 4.832666 7.653213 22 C 7.216255 9.466060 4.877216 3.510044 8.270806 23 C 7.159037 9.356851 5.091051 2.592507 8.116408 24 C 6.348255 8.498274 4.251783 3.513082 7.307325 25 C 5.511360 7.695772 2.870742 4.835946 6.608310 26 C 4.061644 4.396077 4.436534 11.371212 4.692276 27 C 4.445009 4.492914 5.196916 11.546150 4.820964 28 C 5.540772 5.088471 6.546516 12.862530 5.686712 29 C 6.233800 5.569523 7.218166 13.948932 6.370601 30 C 5.967482 5.487225 6.696536 13.814747 6.273240 31 C 4.950143 4.922775 5.370147 12.591627 5.485174 32 H 2.100013 2.149920 6.310264 9.592518 1.081600 33 H 3.233526 2.147043 6.159790 12.272548 3.144870 34 H 3.195944 4.960900 1.948207 8.181639 4.320575 35 H 5.083252 6.149412 3.323127 10.952243 6.148009 36 H 6.845846 8.901762 3.349730 7.715258 8.146534 37 H 6.841694 9.064091 4.071607 5.636332 8.036603 38 H 8.041043 10.273434 5.836188 3.489287 9.063459 39 H 6.622272 8.649527 4.892467 3.495359 7.458219 40 H 5.113740 7.185614 2.522730 5.651200 6.187041 41 H 4.224867 4.530431 4.941352 10.740957 4.604361 42 H 7.184553 6.300256 8.291610 14.951851 7.201575 43 H 6.762875 6.169274 7.455341 14.724579 7.046107 44 H 3.255139 3.966814 4.099980 10.999756 4.117016 45 H 2.502610 4.183026 2.764910 9.243821 3.735767 46 H 5.630404 6.945449 2.992419 9.638418 6.652172 47 H 6.629850 7.923924 3.467618 10.533758 7.737184 48 H 6.094499 6.953716 4.181362 11.328551 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523793 1.504031 2.481515 17 C 7.206072 4.787688 4.820750 3.915364 4.675149 18 C 6.660398 4.388098 4.276858 3.672042 4.348345 19 C 10.358197 8.983883 8.944996 8.925040 9.262445 20 C 7.370173 5.371399 5.292237 4.935458 5.478746 21 C 8.355593 6.411047 6.535319 6.147792 6.770606 22 C 9.234027 7.494114 7.604131 7.346402 7.885143 23 C 9.239071 7.691982 7.643404 7.547166 7.933261 24 C 8.355097 6.849539 6.613104 6.601601 6.869266 25 C 7.379568 5.649114 5.356454 5.239249 5.559523 26 C 3.316250 2.517184 1.524913 2.537656 2.999822 27 C 3.716687 3.582795 2.533334 3.623906 3.667925 28 C 4.391821 4.724889 3.809145 4.772099 4.662100 29 C 4.720396 5.084929 4.352898 5.125935 5.100763 30 C 4.405555 4.397897 3.851229 4.424036 4.641589 31 C 3.710745 3.113915 2.564684 3.126540 3.619526 32 H 3.128936 4.453168 5.221416 6.623567 7.629428 33 H 1.081168 2.865434 3.577860 4.880653 5.914854 34 H 4.332837 2.645476 1.924004 2.496188 3.096269 35 H 4.931219 2.743124 2.169647 1.093842 2.155545 36 H 8.126046 5.746079 5.880040 4.951644 5.674303 37 H 8.595648 6.557742 6.822878 6.312837 7.049857 38 H 10.069712 8.353899 8.565207 8.278066 8.865379 39 H 8.606287 7.310184 6.957028 7.078428 7.210503 40 H 6.832187 5.163096 4.640628 4.613831 4.784993 41 H 3.981556 3.819017 2.722644 3.864015 3.820950 42 H 5.553792 6.132876 5.436723 6.177139 6.065358 43 H 5.064018 5.079077 4.700319 5.098262 5.354080 44 H 2.736725 1.091636 2.188440 2.824579 4.233869 45 H 3.304696 1.091569 2.178221 2.725674 4.171981 46 H 6.057203 4.220067 2.781307 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829179 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741935 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722968 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543673 4.943052 3.763990 2.454114 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314059 6.775111 27 C 4.875676 7.243430 6.564562 10.553811 7.385978 28 C 6.130566 8.535669 7.917331 11.890659 8.766154 29 C 6.579041 8.991057 8.560669 12.937363 9.560425 30 C 5.872799 8.217199 7.969607 12.752486 9.104712 31 C 4.530559 6.854909 6.616140 11.508987 7.774888 32 H 6.732513 7.881472 6.995807 8.833173 7.081985 33 H 5.738240 7.638302 7.222409 11.280767 8.078419 34 H 2.456341 4.208232 3.193651 7.119457 3.801507 35 H 2.118839 4.260536 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882181 4.633841 2.675366 3.408082 40 H 3.779264 4.031208 2.684854 4.595676 2.150788 41 H 4.893434 7.143096 6.287792 9.791644 6.922746 42 H 7.643646 10.057946 9.637376 13.955937 10.631109 43 H 6.516695 8.774820 8.669028 13.644163 9.878811 44 H 3.395144 5.153354 5.022543 9.905038 6.144478 45 H 2.546478 3.916768 3.536379 8.150704 4.488629 46 H 2.767612 4.804084 4.193183 8.574667 5.087831 47 H 2.691685 4.484095 4.393338 9.424737 5.576525 48 H 3.436137 5.708155 5.405108 10.243392 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089725 9.051080 7.944780 6.731784 27 C 8.715129 9.626722 9.389012 8.169871 7.082036 28 C 10.098536 11.010786 10.749380 9.508554 8.444392 29 C 10.856258 11.868241 11.733485 10.547293 9.401778 30 C 10.335015 11.446573 11.474317 10.382477 9.148619 31 C 8.979815 10.114771 10.203111 9.163161 7.898200 32 H 7.841750 8.290626 8.035544 7.286116 6.779544 33 H 9.094808 10.055924 10.113131 9.207981 8.153789 34 H 5.126616 6.019091 5.867299 4.751585 3.563653 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274653 5.284437 4.287797 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269420 9.066391 8.697491 7.426877 6.440315 42 H 11.933852 12.934974 12.771600 11.564913 10.440990 43 H 11.062535 12.226332 12.337346 11.291464 10.024937 44 H 7.106628 8.266940 8.584630 7.808207 6.570906 45 H 5.425553 6.531667 6.839301 6.122513 4.929093 46 H 6.445979 7.431447 7.308692 6.148409 4.918916 47 H 6.776868 7.930191 8.081767 7.112746 5.802161 48 H 7.834088 8.936217 8.936427 7.821872 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665725 6.508014 7.280136 7.282974 33 H 3.139215 3.621656 4.036799 4.063077 3.627600 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040593 4.998670 5.053843 4.100498 36 H 7.302251 8.319306 9.606204 10.030534 9.211745 37 H 8.342863 9.153812 10.523853 11.167541 10.521944 38 H 10.066851 10.649174 12.035352 12.863320 12.395617 39 H 8.171934 8.212977 9.498140 10.629539 10.606137 40 H 5.914447 6.148821 7.488505 8.494847 8.333488 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461930 4.492439 5.717571 6.137522 5.430521 46 H 3.323271 3.655700 4.738556 5.443714 5.226127 47 H 4.009956 4.730028 5.643919 5.965031 5.411112 48 H 2.667389 3.193268 3.931819 4.240540 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133151 4.160086 0.000000 34 H 4.437306 4.951182 4.913304 0.000000 35 H 2.828817 7.122950 4.811889 3.496324 0.000000 36 H 7.851828 8.679514 8.565698 5.249568 5.203899 37 H 9.143885 8.289851 9.273539 5.652610 6.815304 38 H 11.048036 9.038266 10.897390 7.041283 8.943655 39 H 9.463349 7.351761 9.479903 5.038550 8.087417 40 H 7.142115 6.430580 7.563394 2.781925 5.629958 41 H 3.369128 5.308148 4.159712 3.167091 4.521330 42 H 3.390762 8.069725 4.830281 6.932728 6.061382 43 H 2.135737 8.075739 4.155199 6.558952 4.571773 44 H 2.797205 5.152398 2.705775 3.635797 2.575768 45 H 4.102273 4.582242 3.800279 2.549825 3.015035 46 H 4.249169 7.395446 6.230512 2.672549 3.062344 47 H 4.431904 8.581355 6.845221 3.908530 2.517634 48 H 3.069278 7.893227 5.738728 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819055 10.110462 7.368334 5.462798 42 H 11.093416 12.250839 13.935293 11.606030 9.513836 43 H 9.719742 11.165990 13.144025 11.567574 9.251573 44 H 6.045238 7.113532 9.073834 8.325091 6.127994 45 H 4.822880 5.519143 7.348668 6.698201 4.618230 46 H 5.815416 6.883756 8.458289 6.373318 4.036052 47 H 5.374420 6.967098 8.861972 7.529182 5.141322 48 H 6.704218 8.114518 9.926684 8.087038 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568348 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399382 6.061015 4.768276 4.400703 47 H 4.899458 6.879768 5.990692 4.923655 4.818292 48 H 3.557221 5.138038 4.550295 4.421020 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820856252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000010 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000000983 -0.000000844 2 9 0.000000039 -0.000000211 -0.000000154 3 9 0.000000943 0.000001270 0.000000543 4 8 0.000000220 0.000000265 0.000000218 5 7 -0.000000647 0.000000165 0.000000630 6 7 -0.000000695 0.000000462 0.000000562 7 7 -0.000000654 0.000000710 0.000001126 8 7 0.000000001 -0.000000402 -0.000000103 9 7 -0.000000225 -0.000000146 0.000000191 10 6 -0.000000750 0.000000618 0.000001106 11 6 -0.000000798 0.000000393 0.000000748 12 6 -0.000000418 -0.000000034 0.000000129 13 6 0.000000174 0.000000129 -0.000000003 14 6 0.000000295 -0.000000249 -0.000000422 15 6 0.000000751 -0.000000185 -0.000000584 16 6 0.000000035 -0.000000455 -0.000000502 17 6 0.000000038 -0.000000973 -0.000000717 18 6 -0.000000069 -0.000000686 -0.000000407 19 6 -0.000000415 -0.000000088 -0.000000091 20 6 -0.000000163 -0.000000470 -0.000000484 21 6 -0.000000446 -0.000000807 -0.000000520 22 6 -0.000000481 -0.000000643 -0.000000244 23 6 -0.000000199 -0.000000303 -0.000000145 24 6 -0.000000042 0.000000009 -0.000000114 25 6 0.000000031 -0.000000071 -0.000000021 26 6 0.000000340 0.000000302 0.000000050 27 6 0.000000516 0.000000708 0.000000307 28 6 0.000000734 0.000000879 0.000000418 29 6 0.000000689 0.000000751 0.000000231 30 6 0.000000382 0.000000401 0.000000071 31 6 0.000000212 0.000000125 0.000000100 32 1 -0.000000962 0.000000794 0.000001214 33 1 -0.000000582 0.000000434 0.000000681 34 1 0.000000182 0.000000197 0.000000048 35 1 0.000000170 -0.000000387 -0.000000459 36 1 -0.000000396 -0.000001226 -0.000000842 37 1 -0.000000660 -0.000001051 -0.000000502 38 1 -0.000000703 -0.000000859 -0.000000326 39 1 0.000000186 0.000000276 0.000000121 40 1 0.000000283 0.000000049 -0.000000056 41 1 0.000000567 0.000000849 0.000000341 42 1 0.000000789 0.000000938 0.000000326 43 1 0.000000333 0.000000261 -0.000000003 44 1 -0.000000499 -0.000000249 0.000000101 45 1 -0.000000510 -0.000000235 0.000000059 46 1 0.000000858 0.000000085 -0.000000460 47 1 0.000000861 -0.000000379 -0.000000814 48 1 0.000000905 0.000000021 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000045 Search for a local minimum. Step number 173 out of a maximum of 270 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 173 DE= -5.32D-11 DEPred=-2.53D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.03615834D-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= 2.47670432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003469 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 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0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.596049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975956 6.687830 2 9 0 -2.023072 10.801317 2.789518 3 9 0 2.366670 9.389045 -0.064362 4 8 0 1.086726 8.436989 4.451641 5 7 0 1.114478 11.198072 5.101788 6 7 0 2.091502 10.926225 5.992997 7 7 0 2.730218 12.591031 4.598072 8 7 0 -0.482872 7.381294 6.490174 9 7 0 3.758082 4.204133 11.986498 10 6 0 3.034050 11.786219 5.648965 11 6 0 1.514408 12.187875 4.279503 12 6 0 -0.113710 10.439112 5.102064 13 6 0 -0.055711 9.197586 4.168441 14 6 0 -1.347735 8.334940 4.370522 15 6 0 -1.352044 7.106943 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180351 7.281622 8.048476 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978134 4.688874 11.273379 20 6 0 0.127337 6.443668 8.683991 21 6 0 -0.105094 6.381578 10.065752 22 6 0 0.823491 5.805730 10.917168 23 6 0 2.016632 5.283170 10.397750 24 6 0 2.264244 5.348910 9.020073 25 6 0 1.326480 5.924131 8.176604 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174308 9.306642 1.956442 28 6 0 1.280400 9.737404 0.642396 29 6 0 0.304990 10.513590 0.034950 30 6 0 -0.814916 10.866137 0.781479 31 6 0 -0.918333 10.434432 2.093905 32 1 0 3.973752 11.838073 6.182002 33 1 0 0.894734 12.578359 3.484235 34 1 0 0.938636 8.021950 5.322106 35 1 0 -2.212218 8.961762 4.133342 36 1 0 -2.730404 7.073614 8.954849 37 1 0 -1.012251 6.804117 10.485756 38 1 0 0.637284 5.764818 11.985026 39 1 0 3.188334 4.946649 8.618769 40 1 0 1.513952 5.969556 7.109695 41 1 0 1.956501 8.704823 2.401811 42 1 0 0.423437 10.832039 -0.994595 43 1 0 -1.610089 11.470841 0.359343 44 1 0 -0.937203 11.094422 4.812068 45 1 0 -0.271812 10.114798 6.132281 46 1 0 -0.462542 6.499243 3.630763 47 1 0 -2.238542 6.494191 3.634459 48 1 0 -1.357621 7.412365 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647766 4.245414 4.789462 0.000000 5 N 5.432464 3.917681 5.615129 2.836731 0.000000 6 N 5.892396 5.216090 6.255417 3.095424 1.350085 7 N 7.619866 5.391447 5.667731 4.469740 2.191958 8 N 2.556675 5.269120 7.423806 2.780961 4.364280 9 N 9.351799 12.709407 13.192519 9.045844 10.163811 10 C 7.179464 5.892448 6.231688 4.054996 2.080883 11 C 6.601106 4.081220 5.237267 3.779112 1.347518 12 C 4.085591 3.020716 5.826395 2.423343 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880148 2.437949 3.846397 15 C 3.718240 3.812574 5.602845 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253720 17 C 1.715735 6.330058 9.535972 4.994586 5.905713 18 C 2.544209 6.351225 8.793634 4.094436 5.323419 19 C 8.192200 11.590941 12.288607 8.010112 9.161408 20 C 3.984201 7.639252 9.498607 4.775620 6.034151 21 C 4.702319 8.726758 10.852358 6.096178 7.023312 22 C 6.076495 9.955777 11.653992 6.985403 7.936036 23 C 6.767349 10.230071 11.244399 6.794668 7.990442 24 C 6.296806 9.323606 9.942843 5.638559 7.133555 25 C 4.981338 8.001696 9.000064 4.499699 6.108510 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592378 4.081050 1.341955 4.029756 4.695451 29 C 7.833949 3.618052 2.350530 4.942726 5.176547 30 C 6.917096 2.344368 3.608288 4.794486 4.743186 31 C 5.596699 1.356071 4.067210 3.683607 3.709829 32 H 7.954268 6.967475 6.899094 4.785022 3.122805 33 H 6.805597 3.486273 4.993081 4.257191 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226517 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058726 6.829374 37 H 4.426879 8.731062 11.375586 6.594128 7.267526 38 H 6.775035 10.816709 12.700927 8.005897 8.782194 39 H 7.122250 9.768114 9.788094 5.827880 7.466614 40 H 4.922787 7.383792 7.992942 3.651849 5.615038 41 H 6.564186 4.514709 2.591989 2.242776 3.770301 42 H 8.867643 4.506202 2.593014 5.986460 6.146332 43 H 7.354621 2.554323 4.508660 5.764024 5.476171 44 H 4.164293 2.314245 6.132166 3.359784 2.074628 45 H 3.481097 3.835659 6.773971 2.735912 2.038921 46 H 4.215618 4.653040 5.478078 2.613222 5.170096 47 H 3.470080 4.394506 6.577951 3.936960 5.960058 48 H 4.611222 3.475403 4.884445 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406665 0.000000 9 N 9.158934 11.224322 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908410 0.000000 11 C 2.204736 1.319930 5.655034 11.321307 2.084722 12 C 2.427756 3.601762 3.378369 10.062861 3.467303 13 C 3.305711 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363447 6.779836 16 C 4.681176 6.415653 1.303872 8.895480 5.954643 17 C 5.979703 8.013039 2.306442 7.761697 7.296507 18 C 5.196124 7.335223 1.378391 6.864399 6.497905 19 C 8.220286 10.347235 6.488971 1.162684 9.055908 20 C 5.585043 7.826863 2.462587 5.394848 6.797295 21 C 6.485844 8.745960 3.731877 4.832666 7.653259 22 C 7.216285 9.466091 4.877219 3.510044 8.270839 23 C 7.159017 9.356832 5.091051 2.592507 8.116388 24 C 6.348186 8.498208 4.251779 3.513082 7.307251 25 C 5.511292 7.695709 2.870737 4.835946 6.608240 26 C 4.061641 4.396076 4.436533 11.371206 4.692274 27 C 4.445006 4.492915 5.196916 11.546148 4.820961 28 C 5.540768 5.088470 6.546517 12.862529 5.686709 29 C 6.233797 5.569522 7.218166 13.948928 6.370597 30 C 5.967479 5.487223 6.696535 13.814741 6.273237 31 C 4.950140 4.922773 5.370145 12.591620 5.485171 32 H 2.100013 2.149920 6.310257 9.592483 1.081600 33 H 3.233526 2.147043 6.159785 12.272527 3.144870 34 H 3.195936 4.960896 1.948207 8.181634 4.320569 35 H 5.083250 6.149409 3.323126 10.952241 6.148007 36 H 6.845871 8.901785 3.349730 7.715262 8.146560 37 H 6.841779 9.064175 4.071616 5.636331 8.036693 38 H 8.041100 10.273492 5.836193 3.489287 9.063522 39 H 6.622163 8.649419 4.892461 3.495360 7.458100 40 H 5.113623 7.185505 2.522721 5.651199 6.186921 41 H 4.224863 4.530432 4.941354 10.740956 4.604359 42 H 7.184550 6.300255 8.291610 14.951849 7.201572 43 H 6.762872 6.169272 7.455340 14.724573 7.046104 44 H 3.255140 3.966814 4.099972 10.999738 4.117017 45 H 2.502611 4.183026 2.764900 9.243802 3.735768 46 H 5.630404 6.945450 2.992433 9.638439 6.652172 47 H 6.629850 7.923925 3.467627 10.533776 7.737184 48 H 6.094499 6.953718 4.181371 11.328568 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206088 4.787702 4.820756 3.915363 4.675142 18 C 6.660402 4.388101 4.276860 3.672043 4.348348 19 C 10.358176 8.983867 8.944990 8.925042 9.262460 20 C 7.370169 5.371394 5.292236 4.935459 5.478754 21 C 8.355629 6.411073 6.535336 6.147798 6.770606 22 C 9.234053 7.494131 7.604144 7.346407 7.885147 23 C 9.239054 7.691969 7.643399 7.547168 7.933274 24 C 8.355040 6.849497 6.613081 6.601598 6.869287 25 C 7.379512 5.649071 5.356430 5.239245 5.559544 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716690 3.582795 2.533334 3.623906 3.667925 28 C 4.391823 4.724889 3.809145 4.772098 4.662098 29 C 4.720397 5.084929 4.352898 5.125934 5.100760 30 C 4.405555 4.397897 3.851229 4.424035 4.641586 31 C 3.710745 3.113914 2.564684 3.126538 3.619523 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880653 5.914856 34 H 4.332835 2.645472 1.924003 2.496190 3.096277 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126066 5.746096 5.880046 4.951643 5.674293 37 H 8.595721 6.557797 6.822913 6.312848 7.049851 38 H 10.069761 8.353932 8.565229 8.278073 8.865378 39 H 8.606196 7.310120 6.956991 7.078421 7.210530 40 H 6.832091 5.163022 4.640582 4.613823 4.785025 41 H 3.981560 3.819018 2.722644 3.864015 3.820951 42 H 5.553793 6.132876 5.436723 6.177138 6.065356 43 H 5.064017 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233868 45 H 3.304695 1.091569 2.178220 2.725674 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714995 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469685 4.232171 0.000000 21 C 4.722971 3.030870 2.503318 3.718858 1.402549 22 C 5.979246 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543670 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314055 6.775111 27 C 4.875676 7.243433 6.564564 10.553809 7.385979 28 C 6.130566 8.535671 7.917334 11.890657 8.766156 29 C 6.579041 8.991059 8.560671 12.937360 9.560425 30 C 5.872798 8.217202 7.969608 12.752481 9.104711 31 C 4.530559 6.854912 6.616140 11.508981 7.774887 32 H 6.732516 7.881494 6.995814 8.833143 7.081981 33 H 5.738243 7.638316 7.222412 11.280749 8.078415 34 H 2.456343 4.208237 3.193654 7.119452 3.801507 35 H 2.118838 4.260535 4.331868 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829093 2.744595 2.729524 4.584515 2.162162 38 H 6.867997 5.073084 4.649780 2.672766 3.408477 39 H 6.186007 5.882186 4.633841 2.675366 3.408082 40 H 3.779259 4.031216 2.684854 4.595676 2.150788 41 H 4.893435 7.143099 6.287795 9.791644 6.922748 42 H 7.643646 10.057947 9.637378 13.955935 10.631110 43 H 6.516695 8.774823 8.669029 13.644157 9.878809 44 H 3.395145 5.153367 5.022545 9.905021 6.144472 45 H 2.546481 3.916786 3.536381 8.150686 4.488623 46 H 2.767613 4.804079 4.193189 8.574687 5.087844 47 H 2.691683 4.484081 4.393338 9.424753 5.576532 48 H 3.436137 5.708148 5.405112 10.243408 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045134 9.089737 9.051076 7.944760 6.731763 27 C 8.715147 9.626737 9.389011 8.169852 7.082017 28 C 10.098554 11.010801 10.749379 9.508537 8.444374 29 C 10.856274 11.868254 11.733483 10.547276 9.401761 30 C 10.335030 11.446584 11.474313 10.382459 9.148600 31 C 8.979829 10.114782 10.203106 9.163140 7.898180 32 H 7.841800 8.290663 8.035521 7.286034 6.779469 33 H 9.094840 10.055947 10.113116 9.207931 8.153741 34 H 5.126634 6.019104 5.867296 4.751562 3.563626 35 H 6.803735 8.074426 8.405832 7.547950 6.172322 36 H 2.933474 4.253045 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269439 9.066407 8.697492 7.426859 6.440296 42 H 11.933868 12.934988 12.771599 11.564897 10.440974 43 H 11.062548 12.226342 12.337341 11.291445 10.024919 44 H 7.106651 8.266955 8.584616 7.808167 6.570865 45 H 5.425580 6.531684 6.839286 6.122467 4.929045 46 H 6.445983 7.431455 7.308710 6.148438 4.918945 47 H 6.776859 7.930187 8.081781 7.112776 5.802192 48 H 7.834090 8.936223 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508009 7.280131 7.282970 33 H 3.139220 3.621663 4.036807 4.063082 3.627602 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761913 4.040594 4.998670 5.053843 4.100498 36 H 7.302255 8.319309 9.606206 10.030536 9.211748 37 H 8.342895 9.153845 10.523885 11.167572 10.521974 38 H 10.066873 10.649198 12.035376 12.863342 12.395637 39 H 8.171900 8.212944 9.498109 10.629509 10.606105 40 H 5.914407 6.148782 7.488469 8.494813 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405769 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165431 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323268 3.655696 4.738551 5.443708 5.226122 47 H 4.009956 4.730028 5.643919 5.965030 5.411110 48 H 2.667390 3.193270 3.931820 4.240538 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951176 4.913304 0.000000 35 H 2.828816 7.122948 4.811888 3.496324 0.000000 36 H 7.851832 8.679542 8.565714 5.249573 5.203898 37 H 9.143915 8.289948 9.273606 5.652642 6.815315 38 H 11.048055 9.038337 10.897434 7.041304 8.943660 39 H 9.463316 7.351628 9.479823 5.038513 8.087407 40 H 7.142079 6.430452 7.563310 2.781868 5.629948 41 H 3.369128 5.308144 4.159720 3.167094 4.521331 42 H 3.390762 8.069720 4.830286 6.932729 6.061382 43 H 2.135737 8.075735 4.155200 6.558952 4.571772 44 H 2.797205 5.152399 2.705773 3.635793 2.575765 45 H 4.102272 4.582244 3.800278 2.549819 3.015033 46 H 4.249164 7.395446 6.230514 2.672559 3.062344 47 H 4.431903 8.581354 6.845223 3.908537 2.517635 48 H 3.069275 7.893228 5.738731 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316971 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298369 4.957753 2.475318 0.000000 41 H 8.220111 8.819089 10.110488 7.368301 5.462756 42 H 11.093417 12.250870 13.935315 11.606000 9.513805 43 H 9.719744 11.166018 13.144044 11.567544 9.251541 44 H 6.045254 7.113584 9.073864 8.325031 6.127928 45 H 4.822900 5.519203 7.348701 6.698134 4.618151 46 H 5.815410 6.883753 8.458292 6.373355 4.036095 47 H 5.374403 6.967073 8.861960 7.529225 5.141373 48 H 6.704208 8.114515 9.926687 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768275 4.400704 47 H 4.899459 6.879767 5.990691 4.923654 4.818291 48 H 3.557225 5.138036 4.550290 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822763318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000016 -0.000012 0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2981. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2981. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2874 34. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 -0.000001002 -0.000000732 2 9 -0.000000019 -0.000000195 -0.000000192 3 9 0.000000941 0.000001279 0.000000553 4 8 0.000000227 0.000000355 0.000000087 5 7 -0.000000488 0.000000360 0.000000391 6 7 -0.000000681 0.000000278 0.000000848 7 7 -0.000001026 0.000000706 0.000000985 8 7 0.000000095 -0.000000289 -0.000000559 9 7 -0.000000451 -0.000000004 -0.000000009 10 6 -0.000000884 0.000000579 0.000001004 11 6 -0.000000482 0.000000538 0.000000784 12 6 -0.000000414 -0.000000157 0.000000219 13 6 0.000000100 0.000000104 0.000000026 14 6 0.000000209 -0.000000335 -0.000000316 15 6 0.000000789 -0.000000073 -0.000000517 16 6 0.000000119 -0.000000502 -0.000000429 17 6 -0.000000552 -0.000000917 -0.000000622 18 6 -0.000000153 -0.000000539 -0.000000653 19 6 -0.000000127 -0.000000268 0.000000140 20 6 -0.000000166 -0.000000541 -0.000000130 21 6 -0.000000454 -0.000000754 -0.000000233 22 6 -0.000000418 -0.000000660 -0.000000339 23 6 -0.000000333 -0.000000251 -0.000000055 24 6 0.000000076 -0.000000084 0.000000050 25 6 0.000000174 -0.000000193 -0.000000285 26 6 0.000000245 0.000000340 0.000000165 27 6 0.000000593 0.000000689 0.000000231 28 6 0.000000698 0.000000927 0.000000333 29 6 0.000000590 0.000000772 0.000000322 30 6 0.000000462 0.000000344 0.000000087 31 6 0.000000262 0.000000217 -0.000000077 32 1 -0.000000934 0.000000789 0.000001246 33 1 -0.000000559 0.000000381 0.000000708 34 1 0.000000132 0.000000154 0.000000088 35 1 0.000000182 -0.000000442 -0.000000479 36 1 -0.000000362 -0.000001251 -0.000000832 37 1 -0.000000616 -0.000001004 -0.000000548 38 1 -0.000000688 -0.000000821 -0.000000330 39 1 0.000000229 0.000000219 0.000000069 40 1 0.000000257 0.000000054 -0.000000182 41 1 0.000000632 0.000000804 0.000000393 42 1 0.000000791 0.000000917 0.000000370 43 1 0.000000374 0.000000223 0.000000019 44 1 -0.000000483 -0.000000197 0.000000078 45 1 -0.000000535 -0.000000248 0.000000135 46 1 0.000000874 0.000000050 -0.000000459 47 1 0.000000882 -0.000000367 -0.000000830 48 1 0.000000910 0.000000014 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000052 Search for a local minimum. Step number 174 out of a maximum of 270 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 174 DE= 9.09D-12 DEPred=-1.60D-11 R=-5.70D-01 Trust test=-5.70D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.86354584D-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= 2.47670427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003605 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 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2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.652018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975975 6.687837 2 9 0 -2.023078 10.801302 2.789508 3 9 0 2.366689 9.389061 -0.064350 4 8 0 1.086731 8.436999 4.451647 5 7 0 1.114461 11.198084 5.101789 6 7 0 2.091482 10.926249 5.993004 7 7 0 2.730189 12.591057 4.598077 8 7 0 -0.482870 7.381285 6.490169 9 7 0 3.758071 4.204096 11.986489 10 6 0 3.034024 11.786250 5.648973 11 6 0 1.514384 12.187888 4.279503 12 6 0 -0.113722 10.439114 5.102064 13 6 0 -0.055711 9.197588 4.168442 14 6 0 -1.347730 8.334933 4.370520 15 6 0 -1.352025 7.106934 3.450614 16 6 0 -1.466690 7.890381 5.802418 17 6 0 -2.180341 7.281642 8.048483 18 6 0 -0.859625 7.036330 7.770413 19 6 0 2.978126 4.688844 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105062 6.381630 10.065757 22 6 0 0.823519 5.805773 10.917171 23 6 0 2.016628 5.283150 10.397744 24 6 0 2.264213 5.348836 9.020059 25 6 0 1.326453 5.924066 8.176593 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737412 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814913 10.866129 0.781475 31 6 0 -0.918333 10.434426 2.093900 32 1 0 3.973724 11.838114 6.182014 33 1 0 0.894711 12.578364 3.484231 34 1 0 0.938638 8.021954 5.322108 35 1 0 -2.212216 8.961748 4.133335 36 1 0 -2.730390 7.073642 8.954860 37 1 0 -1.012194 6.804220 10.485766 38 1 0 0.637334 5.764903 11.985035 39 1 0 3.188279 4.946526 8.618749 40 1 0 1.513903 5.969451 7.109678 41 1 0 1.956513 8.704839 2.401822 42 1 0 0.423449 10.832039 -0.994593 43 1 0 -1.610089 11.470826 0.359335 44 1 0 -0.937219 11.094417 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462521 6.499240 3.630770 47 1 0 -2.238521 6.494177 3.634456 48 1 0 -1.357599 7.412353 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789461 0.000000 5 N 5.432440 3.917682 5.615125 2.836732 0.000000 6 N 5.892373 5.216091 6.255415 3.095428 1.350085 7 N 7.619841 5.391446 5.667727 4.469742 2.191957 8 N 2.556675 5.269123 7.423804 2.780962 4.364289 9 N 9.351797 12.709417 13.192518 9.045849 10.163840 10 C 7.179440 5.892448 6.231686 4.055000 2.080882 11 C 6.601082 4.081218 5.237262 3.779113 1.347518 12 C 4.085567 3.020718 5.826394 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718255 3.812575 5.602848 2.952739 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330052 9.535971 4.994581 5.905695 18 C 2.544208 6.351225 8.793631 4.094433 5.323417 19 C 8.192198 11.590950 12.288605 8.010116 9.161434 20 C 3.984200 7.639255 9.498604 4.775619 6.034158 21 C 4.702320 8.726746 10.852339 6.096159 7.023279 22 C 6.076496 9.955769 11.653975 6.985387 7.936015 23 C 6.767347 10.230078 11.244397 6.794671 7.990463 24 C 6.296803 9.323627 9.942857 5.638582 7.133616 25 C 4.981335 8.001717 9.000079 4.499725 6.108570 26 C 5.261457 2.376907 3.625450 2.355150 3.032575 27 C 6.423562 3.626473 2.347800 2.643857 3.670732 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942725 5.176544 30 C 6.917092 2.344368 3.608288 4.794485 4.743184 31 C 5.596693 1.356071 4.067210 3.683607 3.709828 32 H 7.954245 6.967475 6.899093 4.785027 3.122804 33 H 6.805574 3.486270 4.993075 4.257190 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285958 6.226518 3.355553 4.123819 36 H 2.450925 7.239289 10.615438 6.058720 6.829352 37 H 4.426881 8.731034 11.375553 6.594092 7.267456 38 H 6.775037 10.816692 12.700900 8.005872 8.782151 39 H 7.122247 9.768147 9.788122 5.827920 7.466707 40 H 4.922781 7.383826 7.992975 3.651904 5.615138 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867641 4.506202 2.593014 5.986459 6.146329 43 H 7.354616 2.554323 4.508660 5.764023 5.476170 44 H 4.164267 2.314248 6.132167 3.359783 2.074627 45 H 3.481071 3.835663 6.773970 2.735912 2.038921 46 H 4.215632 4.653042 5.478084 2.613222 5.170097 47 H 3.470105 4.394506 6.577954 3.936960 5.960059 48 H 4.611236 3.475404 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158969 11.224361 7.634765 0.000000 10 C 1.321493 1.358091 5.699112 9.908452 0.000000 11 C 2.204736 1.319930 5.655042 11.321338 2.084722 12 C 2.427756 3.601762 3.378376 10.062879 3.467303 13 C 3.305713 4.411514 2.978564 10.030043 4.294136 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363432 6.779839 16 C 4.681176 6.415651 1.303872 8.895480 5.954642 17 C 5.979684 8.013020 2.306443 7.761695 7.296488 18 C 5.196122 7.335221 1.378391 6.864399 6.497904 19 C 8.220318 10.347269 6.488971 1.162683 9.055946 20 C 5.585053 7.826872 2.462587 5.394847 6.797305 21 C 6.485807 8.745923 3.731873 4.832666 7.653220 22 C 7.216261 9.466067 4.877216 3.510044 8.270814 23 C 7.159044 9.356859 5.091051 2.592507 8.116418 24 C 6.348263 8.498284 4.251783 3.513082 7.307335 25 C 5.511367 7.695779 2.870742 4.835946 6.608318 26 C 4.061642 4.396075 4.436534 11.371211 4.692274 27 C 4.445006 4.492913 5.196916 11.546149 4.820961 28 C 5.540767 5.088467 6.546516 12.862529 5.686706 29 C 6.233795 5.569518 7.218166 13.948931 6.370595 30 C 5.967478 5.487220 6.696536 13.814747 6.273235 31 C 4.950140 4.922771 5.370147 12.591627 5.485170 32 H 2.100013 2.149920 6.310271 9.592532 1.081600 33 H 3.233526 2.147043 6.159791 12.272554 3.144870 34 H 3.195947 4.960905 1.948206 8.181639 4.320580 35 H 5.083252 6.149409 3.323127 10.952243 6.148008 36 H 6.845847 8.901761 3.349730 7.715257 8.146535 37 H 6.841699 9.064094 4.071607 5.636332 8.036609 38 H 8.041049 10.273440 5.836189 3.489287 9.063466 39 H 6.622280 8.649538 4.892468 3.495359 7.458230 40 H 5.113747 7.185622 2.522730 5.651200 6.187050 41 H 4.224863 4.530431 4.941352 10.740956 4.604358 42 H 7.184548 6.300250 8.291609 14.951850 7.201568 43 H 6.762871 6.169268 7.455341 14.724579 7.046102 44 H 3.255139 3.966814 4.099978 10.999756 4.117016 45 H 2.502610 4.183026 2.764910 9.243821 3.735767 46 H 5.630408 6.945453 2.992420 9.638419 6.652176 47 H 6.629852 7.923925 3.467617 10.533757 7.737186 48 H 6.094500 6.953717 4.181363 11.328552 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206070 4.787685 4.820749 3.915364 4.675151 18 C 6.660399 4.388097 4.276857 3.672041 4.348346 19 C 10.358204 8.983883 8.944996 8.925040 9.262446 20 C 7.370176 5.371398 5.292237 4.935458 5.478747 21 C 8.355596 6.411046 6.535319 6.147792 6.770606 22 C 9.234031 7.494114 7.604131 7.346402 7.885144 23 C 9.239076 7.691982 7.643404 7.547166 7.933262 24 C 8.355104 6.849540 6.613103 6.601601 6.869266 25 C 7.379573 5.649114 5.356454 5.239249 5.559523 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667927 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352897 5.125936 5.100763 30 C 4.405551 4.397897 3.851229 4.424036 4.641588 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577861 4.880651 5.914854 34 H 4.332842 2.645476 1.924004 2.496188 3.096271 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126044 5.746076 5.880039 4.951644 5.674304 37 H 8.595649 6.557741 6.822878 6.312837 7.049858 38 H 10.069716 8.353899 8.565207 8.278066 8.865379 39 H 8.606295 7.310185 6.957028 7.078428 7.210503 40 H 6.832193 5.163097 4.640628 4.613831 4.784994 41 H 3.981557 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741935 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722968 3.030874 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543673 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314059 6.775111 27 C 4.875676 7.243430 6.564561 10.553810 7.385977 28 C 6.130566 8.535669 7.917331 11.890658 8.766154 29 C 6.579041 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217199 7.969606 12.752485 9.104712 31 C 4.530558 6.854908 6.616139 11.508987 7.774888 32 H 6.732517 7.881475 6.995813 8.833187 7.081993 33 H 5.738239 7.638298 7.222409 11.280773 8.078420 34 H 2.456341 4.208231 3.193650 7.119456 3.801505 35 H 2.118839 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882181 4.633842 2.675365 3.408082 40 H 3.779264 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791643 6.922745 42 H 7.643646 10.057945 9.637376 13.955936 10.631108 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395141 5.153349 5.022540 9.905037 6.144476 45 H 2.546479 3.916766 3.536377 8.150704 4.488628 46 H 2.767613 4.804086 4.193185 8.574668 5.087833 47 H 2.691685 4.484096 4.393339 9.424736 5.576526 48 H 3.436137 5.708156 5.405109 10.243393 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089724 9.051079 7.944780 6.731784 27 C 8.715128 9.626721 9.389011 8.169870 7.082035 28 C 10.098536 11.010785 10.749379 9.508554 8.444391 29 C 10.856257 11.868240 11.733484 10.547292 9.401778 30 C 10.335015 11.446572 11.474316 10.382477 9.148618 31 C 8.979814 10.114770 10.203110 9.163160 7.898199 32 H 7.841759 8.290636 8.035556 7.286128 6.779554 33 H 9.094809 10.055926 10.113136 9.207986 8.153793 34 H 5.126615 6.019090 5.867299 4.751584 3.563652 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274653 5.284437 4.287797 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269419 9.066390 8.697490 7.426877 6.440314 42 H 11.933852 12.934973 12.771599 11.564912 10.440990 43 H 11.062535 12.226332 12.337345 11.291463 10.024937 44 H 7.106626 8.266939 8.584629 7.808206 6.570905 45 H 5.425552 6.531666 6.839300 6.122512 4.929092 46 H 6.445981 7.431449 7.308693 6.148410 4.918918 47 H 6.776869 7.930191 8.081767 7.112745 5.802161 48 H 7.834089 8.936218 8.936428 7.821873 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508007 7.280129 7.282968 33 H 3.139216 3.621658 4.036800 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030534 9.211745 37 H 8.342862 9.153811 10.523852 11.167541 10.521944 38 H 10.066851 10.649173 12.035351 12.863319 12.395616 39 H 8.171934 8.212977 9.498139 10.629539 10.606136 40 H 5.914446 6.148821 7.488504 8.494846 8.333487 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913800 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655701 4.738556 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951188 4.913308 0.000000 35 H 2.828817 7.122950 4.811885 3.496324 0.000000 36 H 7.851827 8.679517 8.565693 5.249567 5.203898 37 H 9.143884 8.289858 9.273539 5.652609 6.815304 38 H 11.048035 9.038276 10.897392 7.041282 8.943655 39 H 9.463348 7.351775 9.479909 5.038550 8.087417 40 H 7.142114 6.430590 7.563399 2.781925 5.629958 41 H 3.369128 5.308145 4.159715 3.167092 4.521332 42 H 3.390762 8.069717 4.830280 6.932728 6.061383 43 H 2.135737 8.075733 4.155194 6.558952 4.571773 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582243 3.800278 2.549823 3.015036 46 H 4.249167 7.395451 6.230514 2.672551 3.062344 47 H 4.431903 8.581358 6.845220 3.908531 2.517634 48 H 3.069277 7.893230 5.738728 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819054 10.110461 7.368334 5.462797 42 H 11.093416 12.250839 13.935292 11.606029 9.513835 43 H 9.719741 11.165989 13.144025 11.567574 9.251572 44 H 6.045233 7.113529 9.073832 8.325091 6.127993 45 H 4.822878 5.519142 7.348667 6.698200 4.618229 46 H 5.815419 6.883758 8.458290 6.373319 4.036053 47 H 5.374423 6.967098 8.861973 7.529181 5.141322 48 H 6.704219 8.114518 9.926685 8.087039 5.700435 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400704 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557226 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820739445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000017 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3477. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3477. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2817 2697. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000168 -0.000000970 -0.000000768 2 9 0.000000035 -0.000000208 -0.000000164 3 9 0.000000953 0.000001263 0.000000543 4 8 0.000000264 0.000000294 0.000000194 5 7 -0.000000685 0.000000117 0.000000671 6 7 -0.000000700 0.000000412 0.000000566 7 7 -0.000000627 0.000000657 0.000001186 8 7 0.000000105 -0.000000382 -0.000000224 9 7 -0.000000226 -0.000000128 0.000000186 10 6 -0.000000777 0.000000734 0.000001023 11 6 -0.000000733 0.000000392 0.000000760 12 6 -0.000000331 0.000000034 0.000000133 13 6 0.000000080 -0.000000005 0.000000010 14 6 0.000000303 -0.000000187 -0.000000440 15 6 0.000000707 -0.000000136 -0.000000573 16 6 0.000000021 -0.000000452 -0.000000496 17 6 -0.000000119 -0.000000996 -0.000000772 18 6 -0.000000107 -0.000000676 -0.000000281 19 6 -0.000000406 -0.000000109 -0.000000083 20 6 -0.000000172 -0.000000486 -0.000000426 21 6 -0.000000463 -0.000000748 -0.000000485 22 6 -0.000000532 -0.000000651 -0.000000253 23 6 -0.000000156 -0.000000326 -0.000000118 24 6 0.000000025 -0.000000001 -0.000000058 25 6 -0.000000002 -0.000000093 -0.000000115 26 6 0.000000327 0.000000316 0.000000040 27 6 0.000000527 0.000000691 0.000000322 28 6 0.000000747 0.000000888 0.000000398 29 6 0.000000693 0.000000749 0.000000229 30 6 0.000000358 0.000000408 0.000000098 31 6 0.000000190 0.000000153 0.000000067 32 1 -0.000000990 0.000000773 0.000001209 33 1 -0.000000601 0.000000447 0.000000649 34 1 0.000000166 0.000000173 0.000000044 35 1 0.000000180 -0.000000422 -0.000000465 36 1 -0.000000374 -0.000001221 -0.000000871 37 1 -0.000000635 -0.000001062 -0.000000514 38 1 -0.000000704 -0.000000853 -0.000000312 39 1 0.000000199 0.000000270 0.000000099 40 1 0.000000291 0.000000056 -0.000000080 41 1 0.000000565 0.000000840 0.000000345 42 1 0.000000792 0.000000939 0.000000314 43 1 0.000000334 0.000000259 -0.000000002 44 1 -0.000000531 -0.000000217 0.000000092 45 1 -0.000000530 -0.000000252 0.000000085 46 1 0.000000905 0.000000059 -0.000000440 47 1 0.000000892 -0.000000362 -0.000000823 48 1 0.000000912 0.000000020 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000038 Search for a local minimum. Step number 175 out of a maximum of 270 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 175 DE= 3.18D-12 DEPred=-1.65D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.43385514D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003053 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.160678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975958 6.687831 2 9 0 -2.023073 10.801314 2.789516 3 9 0 2.366674 9.389048 -0.064360 4 8 0 1.086726 8.436990 4.451642 5 7 0 1.114476 11.198073 5.101789 6 7 0 2.091497 10.926228 5.993001 7 7 0 2.730215 12.591032 4.598076 8 7 0 -0.482872 7.381293 6.490173 9 7 0 3.758083 4.204130 11.986496 10 6 0 3.034045 11.786222 5.648970 11 6 0 1.514406 12.187875 4.279504 12 6 0 -0.113713 10.439112 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352042 7.106942 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180350 7.281625 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978134 4.688871 11.273377 20 6 0 0.127338 6.443668 8.683990 21 6 0 -0.105088 6.381587 10.065753 22 6 0 0.823497 5.805738 10.917168 23 6 0 2.016633 5.283168 10.397748 24 6 0 2.264240 5.348899 9.020070 25 6 0 1.326476 5.924121 8.176602 26 6 0 0.056268 9.652057 2.717139 27 6 0 1.174309 9.306643 1.956442 28 6 0 1.280403 9.737405 0.642397 29 6 0 0.304992 10.513590 0.034950 30 6 0 -0.814916 10.866135 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973746 11.838076 6.182009 33 1 0 0.894735 12.578358 3.484234 34 1 0 0.938635 8.021951 5.322106 35 1 0 -2.212218 8.961761 4.133341 36 1 0 -2.730402 7.073618 8.954851 37 1 0 -1.012241 6.804134 10.485758 38 1 0 0.637293 5.764833 11.985027 39 1 0 3.188326 4.946631 8.618765 40 1 0 1.513944 5.969540 7.109692 41 1 0 1.956502 8.704826 2.401813 42 1 0 0.423439 10.832039 -0.994595 43 1 0 -1.610089 11.470838 0.359341 44 1 0 -0.937206 11.094422 4.812066 45 1 0 -0.271816 10.114798 6.132280 46 1 0 -0.462540 6.499243 3.630764 47 1 0 -2.238540 6.494189 3.634459 48 1 0 -1.357619 7.412363 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432460 3.917683 5.615128 2.836730 0.000000 6 N 5.892390 5.216091 6.255419 3.095425 1.350085 7 N 7.619862 5.391450 5.667731 4.469739 2.191958 8 N 2.556675 5.269120 7.423805 2.780961 4.364280 9 N 9.351799 12.709408 13.192517 9.045843 10.163813 10 C 7.179458 5.892450 6.231690 4.054997 2.080883 11 C 6.601103 4.081222 5.237265 3.779111 1.347518 12 C 4.085587 3.020716 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718242 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330057 9.535973 4.994585 5.905710 18 C 2.544209 6.351225 8.793634 4.094435 5.323417 19 C 8.192200 11.590942 12.288605 8.010112 9.161409 20 C 3.984201 7.639253 9.498606 4.775619 6.034151 21 C 4.702319 8.726757 10.852355 6.096175 7.023304 22 C 6.076496 9.955776 11.653989 6.985399 7.936030 23 C 6.767349 10.230072 11.244398 6.794667 7.990442 24 C 6.296806 9.323609 9.942844 5.638562 7.133563 25 C 4.981338 8.001699 9.000065 4.499702 6.108518 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670735 28 C 7.592379 4.081050 1.341955 4.029756 4.695451 29 C 7.833950 3.618052 2.350530 4.942726 5.176547 30 C 6.917096 2.344368 3.608288 4.794486 4.743187 31 C 5.596699 1.356071 4.067210 3.683607 3.709830 32 H 7.954262 6.967477 6.899098 4.785023 3.122805 33 H 6.805595 3.486276 4.993077 4.257190 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285957 6.226517 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058725 6.829370 37 H 4.426879 8.731058 11.375580 6.594122 7.267513 38 H 6.775036 10.816706 12.700922 8.005892 8.782185 39 H 7.122249 9.768119 9.788097 5.827886 7.466626 40 H 4.922786 7.383797 7.992947 3.651857 5.615052 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867643 4.506202 2.593014 5.986460 6.146333 43 H 7.354621 2.554323 4.508660 5.764024 5.476173 44 H 4.164291 2.314245 6.132165 3.359784 2.074628 45 H 3.481092 3.835659 6.773971 2.735913 2.038921 46 H 4.215620 4.653040 5.478079 2.613222 5.170096 47 H 3.470084 4.394506 6.577952 3.936960 5.960058 48 H 4.611224 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406664 0.000000 9 N 9.158935 11.224322 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908410 0.000000 11 C 2.204736 1.319930 5.655034 11.321307 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467303 13 C 3.305711 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363445 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979697 8.013035 2.306442 7.761697 7.296502 18 C 5.196120 7.335221 1.378391 6.864399 6.497902 19 C 8.220286 10.347234 6.488971 1.162684 9.055908 20 C 5.585041 7.826861 2.462587 5.394848 6.797292 21 C 6.485834 8.745950 3.731877 4.832666 7.653248 22 C 7.216277 9.466083 4.877218 3.510044 8.270829 23 C 7.159017 9.356831 5.091051 2.592507 8.116387 24 C 6.348195 8.498215 4.251780 3.513082 7.307259 25 C 5.511301 7.695716 2.870738 4.835946 6.608248 26 C 4.061643 4.396077 4.436533 11.371206 4.692276 27 C 4.445008 4.492915 5.196916 11.546146 4.820963 28 C 5.540770 5.088471 6.546516 12.862527 5.686711 29 C 6.233799 5.569524 7.218166 13.948927 6.370600 30 C 5.967480 5.487226 6.696535 13.814741 6.273240 31 C 4.950142 4.922776 5.370145 12.591621 5.485174 32 H 2.100013 2.149920 6.310256 9.592482 1.081600 33 H 3.233526 2.147043 6.159785 12.272527 3.144870 34 H 3.195937 4.960895 1.948206 8.181634 4.320569 35 H 5.083250 6.149410 3.323127 10.952241 6.148007 36 H 6.845864 8.901780 3.349730 7.715262 8.146553 37 H 6.841762 9.064159 4.071614 5.636331 8.036675 38 H 8.041087 10.273479 5.836192 3.489287 9.063507 39 H 6.622179 8.649433 4.892462 3.495360 7.458116 40 H 5.113641 7.185520 2.522722 5.651199 6.186939 41 H 4.224865 4.530431 4.941353 10.740954 4.604360 42 H 7.184552 6.300257 8.291610 14.951847 7.201575 43 H 6.762874 6.169275 7.455340 14.724573 7.046107 44 H 3.255140 3.966814 4.099974 10.999741 4.117017 45 H 2.502611 4.183026 2.764902 9.243805 3.735768 46 H 5.630405 6.945450 2.992431 9.638437 6.652173 47 H 6.629849 7.923925 3.467625 10.533773 7.737184 48 H 6.094500 6.953719 4.181370 11.328566 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206085 4.787700 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358176 8.983869 8.944990 8.925041 9.262458 20 C 7.370168 5.371395 5.292236 4.935459 5.478753 21 C 8.355622 6.411068 6.535333 6.147797 6.770606 22 C 9.234046 7.494128 7.604141 7.346406 7.885147 23 C 9.239054 7.691971 7.643400 7.547168 7.933273 24 C 8.355047 6.849504 6.613084 6.601598 6.869284 25 C 7.379519 5.649078 5.356433 5.239246 5.559541 26 C 3.316252 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667926 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720398 5.084928 4.352898 5.125935 5.100761 30 C 4.405556 4.397897 3.851229 4.424035 4.641586 31 C 3.710746 3.113914 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332834 2.645472 1.924004 2.496190 3.096277 35 H 4.931218 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746093 5.880045 4.951643 5.674295 37 H 8.595708 6.557788 6.822907 6.312847 7.049853 38 H 10.069751 8.353927 8.565225 8.278072 8.865379 39 H 8.606208 7.310130 6.956996 7.078422 7.210526 40 H 6.832105 5.163034 4.640589 4.613824 4.785020 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553793 6.132875 5.436723 6.177139 6.065356 43 H 5.064019 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763375 10.314054 6.775111 27 C 4.875677 7.243433 6.564564 10.553808 7.385978 28 C 6.130567 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937360 9.560425 30 C 5.872799 8.217202 7.969607 12.752481 9.104711 31 C 4.530559 6.854912 6.616140 11.508981 7.774887 32 H 6.732515 7.881488 6.995810 8.833142 7.081978 33 H 5.738242 7.638314 7.222412 11.280749 8.078415 34 H 2.456342 4.208236 3.193653 7.119452 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791642 6.922747 42 H 7.643647 10.057947 9.637378 13.955934 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878809 44 H 3.395146 5.153366 5.022545 9.905024 6.144474 45 H 2.546480 3.916782 3.536381 8.150689 4.488625 46 H 2.767613 4.804080 4.193189 8.574685 5.087843 47 H 2.691683 4.484083 4.393338 9.424751 5.576531 48 H 3.436137 5.708149 5.405111 10.243406 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944762 6.731766 27 C 8.715143 9.626734 9.389010 8.169854 7.082019 28 C 10.098551 11.010798 10.749378 9.508539 8.444376 29 C 10.856271 11.868251 11.733483 10.547278 9.401763 30 C 10.335027 11.446582 11.474313 10.382461 9.148602 31 C 8.979827 10.114780 10.203106 9.163143 7.898182 32 H 7.841787 8.290652 8.035519 7.286043 6.779477 33 H 9.094834 10.055942 10.113117 9.207937 8.153747 34 H 5.126630 6.019101 5.867295 4.751565 3.563630 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253046 5.274656 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066404 8.697490 7.426861 6.440298 42 H 11.933866 12.934985 12.771598 11.564898 10.440976 43 H 11.062546 12.226341 12.337341 11.291447 10.024921 44 H 7.106649 8.266953 8.584619 7.808174 6.570872 45 H 5.425576 6.531682 6.839289 6.122475 4.929053 46 H 6.445983 7.431455 7.308708 6.148434 4.918941 47 H 6.776861 7.930188 8.081779 7.112772 5.802187 48 H 7.834090 8.936223 8.936439 7.821890 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508012 7.280135 7.282973 33 H 3.139219 3.621661 4.036804 4.063080 3.627603 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302255 8.319308 9.606206 10.030536 9.211748 37 H 8.342890 9.153839 10.523879 11.167567 10.521970 38 H 10.066869 10.649193 12.035372 12.863338 12.395633 39 H 8.171904 8.212948 9.498112 10.629513 10.606110 40 H 5.914412 6.148788 7.488474 8.494818 8.333459 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405769 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323267 3.655697 4.738552 5.443708 5.226122 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951176 4.913303 0.000000 35 H 2.828816 7.122948 4.811889 3.496324 0.000000 36 H 7.851831 8.679534 8.565712 5.249572 5.203898 37 H 9.143910 8.289928 9.273594 5.652636 6.815313 38 H 11.048052 9.038320 10.897426 7.041300 8.943659 39 H 9.463320 7.351645 9.479833 5.038518 8.087409 40 H 7.142084 6.430470 7.563322 2.781876 5.629950 41 H 3.369128 5.308146 4.159716 3.167094 4.521331 42 H 3.390762 8.069723 4.830285 6.932729 6.061383 43 H 2.135737 8.075738 4.155201 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249163 7.395446 6.230513 2.672559 3.062344 47 H 4.431903 8.581354 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738731 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819083 10.110483 7.368305 5.462762 42 H 11.093417 12.250865 13.935311 11.606004 9.513809 43 H 9.719744 11.166014 13.144040 11.567548 9.251546 44 H 6.045253 7.113577 9.073860 8.325041 6.127939 45 H 4.822897 5.519194 7.348696 6.698145 4.618164 46 H 5.815412 6.883754 8.458292 6.373350 4.036089 47 H 5.374406 6.967078 8.861962 7.529218 5.141365 48 H 6.704210 8.114516 9.926687 8.087061 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518984 0.000000 45 H 4.568348 7.196538 6.079197 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557226 5.138037 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822631943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000013 -0.000011 0.000014 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000978 -0.000000780 2 9 -0.000000027 -0.000000187 -0.000000187 3 9 0.000000946 0.000001278 0.000000549 4 8 0.000000191 0.000000360 0.000000081 5 7 -0.000000476 0.000000376 0.000000377 6 7 -0.000000666 0.000000273 0.000000897 7 7 -0.000001025 0.000000754 0.000000938 8 7 0.000000027 -0.000000319 -0.000000381 9 7 -0.000000367 -0.000000065 0.000000068 10 6 -0.000000898 0.000000514 0.000001023 11 6 -0.000000547 0.000000545 0.000000748 12 6 -0.000000471 -0.000000155 0.000000219 13 6 0.000000149 0.000000176 0.000000016 14 6 0.000000259 -0.000000328 -0.000000313 15 6 0.000000807 -0.000000124 -0.000000540 16 6 0.000000097 -0.000000506 -0.000000451 17 6 -0.000000281 -0.000000956 -0.000000670 18 6 -0.000000153 -0.000000582 -0.000000567 19 6 -0.000000209 -0.000000210 0.000000074 20 6 -0.000000162 -0.000000505 -0.000000308 21 6 -0.000000418 -0.000000762 -0.000000319 22 6 -0.000000421 -0.000000649 -0.000000296 23 6 -0.000000337 -0.000000240 -0.000000105 24 6 0.000000006 -0.000000046 -0.000000041 25 6 0.000000129 -0.000000191 -0.000000171 26 6 0.000000286 0.000000320 0.000000156 27 6 0.000000551 0.000000706 0.000000260 28 6 0.000000666 0.000000932 0.000000343 29 6 0.000000621 0.000000760 0.000000316 30 6 0.000000465 0.000000350 0.000000077 31 6 0.000000297 0.000000169 -0.000000049 32 1 -0.000000924 0.000000792 0.000001250 33 1 -0.000000531 0.000000370 0.000000743 34 1 0.000000133 0.000000159 0.000000066 35 1 0.000000167 -0.000000443 -0.000000474 36 1 -0.000000383 -0.000001250 -0.000000818 37 1 -0.000000644 -0.000001005 -0.000000528 38 1 -0.000000688 -0.000000832 -0.000000342 39 1 0.000000205 0.000000234 0.000000094 40 1 0.000000259 0.000000049 -0.000000128 41 1 0.000000622 0.000000809 0.000000383 42 1 0.000000787 0.000000918 0.000000373 43 1 0.000000364 0.000000230 0.000000013 44 1 -0.000000443 -0.000000225 0.000000107 45 1 -0.000000516 -0.000000220 0.000000104 46 1 0.000000853 0.000000068 -0.000000460 47 1 0.000000864 -0.000000381 -0.000000827 48 1 0.000000910 0.000000016 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000038 Search for a local minimum. Step number 176 out of a maximum of 270 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 176 DE= 4.55D-11 DEPred=-1.16D-11 R=-3.92D+00 Trust test=-3.92D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.60915720D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003194 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 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0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.253060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975977 6.687837 2 9 0 -2.023078 10.801302 2.789508 3 9 0 2.366690 9.389062 -0.064349 4 8 0 1.086731 8.436999 4.451647 5 7 0 1.114460 11.198085 5.101789 6 7 0 2.091483 10.926251 5.993002 7 7 0 2.730187 12.591060 4.598075 8 7 0 -0.482869 7.381284 6.490170 9 7 0 3.758070 4.204092 11.986489 10 6 0 3.034023 11.786253 5.648970 11 6 0 1.514382 12.187890 4.279502 12 6 0 -0.113722 10.439114 5.102064 13 6 0 -0.055711 9.197588 4.168442 14 6 0 -1.347730 8.334932 4.370520 15 6 0 -1.352024 7.106934 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180340 7.281644 8.048484 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978125 4.688842 11.273371 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105062 6.381630 10.065758 22 6 0 0.823519 5.805773 10.917171 23 6 0 2.016627 5.283148 10.397744 24 6 0 2.264212 5.348833 9.020059 25 6 0 1.326452 5.924064 8.176593 26 6 0 0.056271 9.652058 2.717141 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280414 9.737413 0.642404 29 6 0 0.305000 10.513590 0.034952 30 6 0 -0.814913 10.866129 0.781475 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973723 11.838118 6.182011 33 1 0 0.894707 12.578365 3.484231 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212216 8.961748 4.133334 36 1 0 -2.730389 7.073645 8.954861 37 1 0 -1.012192 6.804222 10.485767 38 1 0 0.637335 5.764905 11.985036 39 1 0 3.188277 4.946521 8.618749 40 1 0 1.513901 5.969447 7.109678 41 1 0 1.956514 8.704839 2.401823 42 1 0 0.423450 10.832039 -0.994593 43 1 0 -1.610089 11.470826 0.359334 44 1 0 -0.937220 11.094416 4.812066 45 1 0 -0.271821 10.114800 6.132281 46 1 0 -0.462520 6.499240 3.630771 47 1 0 -2.238520 6.494176 3.634457 48 1 0 -1.357597 7.412352 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245415 4.789461 0.000000 5 N 5.432439 3.917681 5.615125 2.836733 0.000000 6 N 5.892373 5.216090 6.255413 3.095429 1.350085 7 N 7.619840 5.391444 5.667726 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709418 13.192518 9.045849 10.163843 10 C 7.179439 5.892446 6.231684 4.055001 2.080882 11 C 6.601080 4.081217 5.237262 3.779114 1.347518 12 C 4.085566 3.020718 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006439 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952739 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330052 9.535971 4.994580 5.905695 18 C 2.544208 6.351225 8.793631 4.094433 5.323417 19 C 8.192198 11.590950 12.288605 8.010117 9.161437 20 C 3.984200 7.639255 9.498604 4.775619 6.034160 21 C 4.702320 8.726746 10.852339 6.096159 7.023280 22 C 6.076496 9.955769 11.653975 6.985387 7.936016 23 C 6.767347 10.230078 11.244397 6.794671 7.990465 24 C 6.296803 9.323628 9.942858 5.638583 7.133620 25 C 4.981335 8.001718 9.000079 4.499726 6.108573 26 C 5.261457 2.376907 3.625450 2.355149 3.032575 27 C 6.423562 3.626473 2.347800 2.643857 3.670732 28 C 7.592377 4.081050 1.341955 4.029755 4.695447 29 C 7.833947 3.618052 2.350530 4.942725 5.176543 30 C 6.917091 2.344368 3.608288 4.794485 4.743183 31 C 5.596692 1.356071 4.067210 3.683607 3.709827 32 H 7.954245 6.967473 6.899090 4.785028 3.122804 33 H 6.805571 3.486268 4.993076 4.257192 2.137746 34 H 4.132651 4.786502 5.737790 0.975652 3.188615 35 H 2.838791 2.285958 6.226517 3.355553 4.123819 36 H 2.450925 7.239289 10.615438 6.058719 6.829352 37 H 4.426881 8.731033 11.375552 6.594092 7.267455 38 H 6.775037 10.816692 12.700900 8.005872 8.782152 39 H 7.122246 9.768149 9.788124 5.827922 7.466712 40 H 4.922781 7.383827 7.992976 3.651905 5.615143 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867641 4.506202 2.593014 5.986459 6.146328 43 H 7.354616 2.554323 4.508660 5.764023 5.476169 44 H 4.164264 2.314248 6.132168 3.359784 2.074627 45 H 3.481070 3.835664 6.773969 2.735911 2.038921 46 H 4.215633 4.653042 5.478085 2.613221 5.170098 47 H 3.470107 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158974 11.224367 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908458 0.000000 11 C 2.204736 1.319930 5.655044 11.321343 2.084722 12 C 2.427756 3.601762 3.378377 10.062881 3.467303 13 C 3.305713 4.411514 2.978564 10.030043 4.294136 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363431 6.779839 16 C 4.681177 6.415652 1.303872 8.895480 5.954643 17 C 5.979685 8.013020 2.306443 7.761695 7.296489 18 C 5.196124 7.335223 1.378391 6.864398 6.497906 19 C 8.220322 10.347275 6.488971 1.162684 9.055951 20 C 5.585056 7.826875 2.462587 5.394847 6.797308 21 C 6.485809 8.745925 3.731873 4.832666 7.653222 22 C 7.216264 9.466070 4.877216 3.510043 8.270817 23 C 7.159048 9.356864 5.091051 2.592507 8.116423 24 C 6.348268 8.498290 4.251783 3.513082 7.307341 25 C 5.511371 7.695784 2.870742 4.835946 6.608324 26 C 4.061641 4.396074 4.436534 11.371212 4.692273 27 C 4.445004 4.492912 5.196916 11.546150 4.820959 28 C 5.540765 5.088465 6.546516 12.862530 5.686704 29 C 6.233793 5.569516 7.218166 13.948932 6.370592 30 C 5.967476 5.487217 6.696536 13.814747 6.273233 31 C 4.950139 4.922769 5.370147 12.591628 5.485169 32 H 2.100013 2.149920 6.310273 9.592540 1.081600 33 H 3.233526 2.147043 6.159792 12.272558 3.144870 34 H 3.195949 4.960907 1.948207 8.181639 4.320581 35 H 5.083253 6.149409 3.323127 10.952243 6.148008 36 H 6.845848 8.901761 3.349730 7.715257 8.146536 37 H 6.841700 9.064094 4.071607 5.636332 8.036610 38 H 8.041051 10.273442 5.836188 3.489287 9.063469 39 H 6.622286 8.649545 4.892467 3.495359 7.458238 40 H 5.113753 7.185628 2.522730 5.651199 6.187057 41 H 4.224862 4.530431 4.941353 10.740956 4.604358 42 H 7.184546 6.300248 8.291610 14.951851 7.201566 43 H 6.762870 6.169265 7.455341 14.724580 7.046099 44 H 3.255139 3.966813 4.099977 10.999757 4.117016 45 H 2.502610 4.183025 2.764911 9.243821 3.735767 46 H 5.630408 6.945453 2.992420 9.638417 6.652177 47 H 6.629853 7.923926 3.467617 10.533756 7.737187 48 H 6.094500 6.953717 4.181363 11.328551 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206070 4.787684 4.820749 3.915364 4.675151 18 C 6.660400 4.388097 4.276857 3.672041 4.348345 19 C 10.358208 8.983884 8.944997 8.925040 9.262445 20 C 7.370178 5.371398 5.292237 4.935458 5.478747 21 C 8.355597 6.411045 6.535318 6.147792 6.770606 22 C 9.234033 7.494114 7.604131 7.346401 7.885143 23 C 9.239080 7.691983 7.643404 7.547166 7.933261 24 C 8.355108 6.849541 6.613104 6.601600 6.869265 25 C 7.379577 5.649115 5.356455 5.239248 5.559522 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391818 4.724888 3.809145 4.772100 4.662102 29 C 4.720392 5.084929 4.352898 5.125936 5.100764 30 C 4.405549 4.397897 3.851229 4.424036 4.641589 31 C 3.710741 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865433 3.577862 4.880651 5.914854 34 H 4.332843 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126042 5.746075 5.880038 4.951644 5.674305 37 H 8.595649 6.557740 6.822877 6.312837 7.049858 38 H 10.069717 8.353898 8.565207 8.278066 8.865379 39 H 8.606301 7.310188 6.957029 7.078427 7.210502 40 H 6.832197 5.163099 4.640629 4.613831 4.784992 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553786 6.132876 5.436723 6.177140 6.065359 43 H 5.064012 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725676 4.171982 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314059 6.775111 27 C 4.875676 7.243430 6.564561 10.553811 7.385977 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579041 8.991056 8.560669 12.937363 9.560424 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732518 7.881477 6.995816 8.833194 7.081998 33 H 5.738238 7.638297 7.222409 11.280776 8.078422 34 H 2.456341 4.208231 3.193650 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031208 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791644 6.922745 42 H 7.643647 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644164 9.878810 44 H 3.395140 5.153346 5.022539 9.905037 6.144475 45 H 2.546479 3.916765 3.536377 8.150704 4.488628 46 H 2.767613 4.804087 4.193185 8.574666 5.087833 47 H 2.691685 4.484097 4.393338 9.424735 5.576525 48 H 3.436137 5.708156 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089724 9.051080 7.944780 6.731784 27 C 8.715128 9.626721 9.389011 8.169871 7.082036 28 C 10.098535 11.010785 10.749379 9.508554 8.444392 29 C 10.856257 11.868240 11.733485 10.547293 9.401778 30 C 10.335015 11.446572 11.474316 10.382478 9.148619 31 C 8.979814 10.114770 10.203111 9.163161 7.898200 32 H 7.841762 8.290641 8.035563 7.286136 6.779561 33 H 9.094809 10.055928 10.113138 9.207990 8.153796 34 H 5.126615 6.019090 5.867299 4.751585 3.563653 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274652 5.284436 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269419 9.066390 8.697491 7.426877 6.440315 42 H 11.933852 12.934973 12.771599 11.564913 10.440990 43 H 11.062534 12.226332 12.337346 11.291464 10.024937 44 H 7.106624 8.266938 8.584629 7.808207 6.570905 45 H 5.425551 6.531666 6.839301 6.122513 4.929093 46 H 6.445980 7.431448 7.308692 6.148409 4.918917 47 H 6.776868 7.930190 8.081765 7.112743 5.802159 48 H 7.834088 8.936218 8.936427 7.821872 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508005 7.280126 7.282966 33 H 3.139216 3.621659 4.036801 4.063075 3.627595 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342862 9.153811 10.523852 11.167540 10.521944 38 H 10.066850 10.649173 12.035351 12.863319 12.395616 39 H 8.171935 8.212978 9.498140 10.629540 10.606137 40 H 5.914448 6.148822 7.488505 8.494847 8.333488 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437306 4.951190 4.913309 0.000000 35 H 2.828817 7.122950 4.811884 3.496324 0.000000 36 H 7.851826 8.679518 8.565691 5.249567 5.203898 37 H 9.143884 8.289860 9.273538 5.652608 6.815304 38 H 11.048035 9.038280 10.897393 7.041282 8.943655 39 H 9.463349 7.351784 9.479915 5.038551 8.087417 40 H 7.142115 6.430598 7.563403 2.781926 5.629958 41 H 3.369128 5.308144 4.159717 3.167092 4.521331 42 H 3.390762 8.069713 4.830279 6.932728 6.061383 43 H 2.135737 8.075730 4.155192 6.558952 4.571773 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582243 3.800278 2.549823 3.015037 46 H 4.249167 7.395451 6.230514 2.672550 3.062344 47 H 4.431904 8.581359 6.845220 3.908530 2.517634 48 H 3.069277 7.893230 5.738728 3.764916 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819054 10.110461 7.368335 5.462799 42 H 11.093415 12.250838 13.935292 11.606030 9.513837 43 H 9.719741 11.165989 13.144024 11.567575 9.251573 44 H 6.045230 7.113527 9.073831 8.325093 6.127995 45 H 4.822877 5.519141 7.348666 6.698202 4.618231 46 H 5.815420 6.883758 8.458290 6.373317 4.036051 47 H 5.374423 6.967099 8.861972 7.529178 5.141319 48 H 6.704220 8.114518 9.926685 8.087038 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496670 6.399382 6.061013 4.768275 4.400704 47 H 4.899461 6.879770 5.990692 4.923652 4.818293 48 H 3.557226 5.138040 4.550294 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820520905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000012 -0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2568 2509. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000163 -0.000000978 -0.000000743 2 9 0.000000041 -0.000000213 -0.000000154 3 9 0.000000951 0.000001261 0.000000546 4 8 0.000000287 0.000000290 0.000000217 5 7 -0.000000710 0.000000101 0.000000699 6 7 -0.000000726 0.000000435 0.000000501 7 7 -0.000000580 0.000000646 0.000001227 8 7 0.000000091 -0.000000350 -0.000000358 9 7 -0.000000295 -0.000000084 0.000000124 10 6 -0.000000749 0.000000773 0.000001015 11 6 -0.000000727 0.000000346 0.000000786 12 6 -0.000000304 0.000000038 0.000000126 13 6 0.000000038 -0.000000017 0.000000014 14 6 0.000000283 -0.000000177 -0.000000443 15 6 0.000000721 -0.000000124 -0.000000562 16 6 0.000000098 -0.000000476 -0.000000456 17 6 -0.000000257 -0.000000985 -0.000000730 18 6 -0.000000098 -0.000000632 -0.000000364 19 6 -0.000000321 -0.000000161 -0.000000011 20 6 -0.000000181 -0.000000507 -0.000000335 21 6 -0.000000468 -0.000000750 -0.000000430 22 6 -0.000000546 -0.000000643 -0.000000271 23 6 -0.000000163 -0.000000327 -0.000000089 24 6 0.000000064 -0.000000027 -0.000000025 25 6 0.000000016 -0.000000093 -0.000000175 26 6 0.000000295 0.000000325 0.000000047 27 6 0.000000544 0.000000686 0.000000306 28 6 0.000000756 0.000000891 0.000000383 29 6 0.000000676 0.000000748 0.000000237 30 6 0.000000358 0.000000401 0.000000108 31 6 0.000000184 0.000000175 0.000000044 32 1 -0.000000992 0.000000774 0.000001208 33 1 -0.000000620 0.000000460 0.000000626 34 1 0.000000174 0.000000169 0.000000055 35 1 0.000000178 -0.000000424 -0.000000470 36 1 -0.000000378 -0.000001224 -0.000000866 37 1 -0.000000621 -0.000001064 -0.000000525 38 1 -0.000000702 -0.000000853 -0.000000308 39 1 0.000000220 0.000000264 0.000000090 40 1 0.000000293 0.000000063 -0.000000107 41 1 0.000000576 0.000000837 0.000000350 42 1 0.000000794 0.000000939 0.000000315 43 1 0.000000342 0.000000254 0.000000003 44 1 -0.000000539 -0.000000213 0.000000079 45 1 -0.000000542 -0.000000269 0.000000087 46 1 0.000000900 0.000000057 -0.000000443 47 1 0.000000891 -0.000000358 -0.000000821 48 1 0.000000912 0.000000020 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000039 Search for a local minimum. Step number 177 out of a maximum of 270 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 177 DE= -6.23D-11 DEPred=-1.25D-11 R= 4.97D+00 Trust test= 4.97D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.63534893D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003172 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 -0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 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-0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.240363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975958 6.687831 2 9 0 -2.023073 10.801314 2.789515 3 9 0 2.366674 9.389048 -0.064360 4 8 0 1.086726 8.436991 4.451642 5 7 0 1.114475 11.198073 5.101790 6 7 0 2.091496 10.926227 5.993003 7 7 0 2.730216 12.591032 4.598078 8 7 0 -0.482873 7.381293 6.490172 9 7 0 3.758083 4.204130 11.986496 10 6 0 3.034045 11.786221 5.648972 11 6 0 1.514407 12.187874 4.279505 12 6 0 -0.113713 10.439112 5.102063 13 6 0 -0.055712 9.197586 4.168440 14 6 0 -1.347736 8.334939 4.370522 15 6 0 -1.352042 7.106942 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180350 7.281625 8.048477 18 6 0 -0.859631 7.036327 7.770412 19 6 0 2.978135 4.688872 11.273376 20 6 0 0.127338 6.443668 8.683990 21 6 0 -0.105088 6.381588 10.065753 22 6 0 0.823497 5.805739 10.917168 23 6 0 2.016633 5.283168 10.397748 24 6 0 2.264240 5.348899 9.020069 25 6 0 1.326475 5.924120 8.176601 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306643 1.956442 28 6 0 1.280403 9.737405 0.642397 29 6 0 0.304992 10.513590 0.034950 30 6 0 -0.814916 10.866135 0.781477 31 6 0 -0.918334 10.434431 2.093903 32 1 0 3.973745 11.838076 6.182013 33 1 0 0.894737 12.578357 3.484234 34 1 0 0.938635 8.021951 5.322106 35 1 0 -2.212219 8.961761 4.133341 36 1 0 -2.730402 7.073618 8.954851 37 1 0 -1.012240 6.804135 10.485758 38 1 0 0.637294 5.764834 11.985027 39 1 0 3.188326 4.946630 8.618765 40 1 0 1.513943 5.969539 7.109691 41 1 0 1.956502 8.704826 2.401813 42 1 0 0.423439 10.832039 -0.994595 43 1 0 -1.610089 11.470838 0.359341 44 1 0 -0.937206 11.094422 4.812065 45 1 0 -0.271817 10.114799 6.132279 46 1 0 -0.462540 6.499243 3.630763 47 1 0 -2.238540 6.494189 3.634458 48 1 0 -1.357620 7.412363 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432460 3.917683 5.615129 2.836730 0.000000 6 N 5.892389 5.216092 6.255420 3.095425 1.350085 7 N 7.619862 5.391452 5.667732 4.469738 2.191958 8 N 2.556675 5.269120 7.423805 2.780961 4.364279 9 N 9.351799 12.709408 13.192517 9.045843 10.163812 10 C 7.179457 5.892451 6.231692 4.054996 2.080883 11 C 6.601103 4.081224 5.237265 3.779110 1.347518 12 C 4.085587 3.020716 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437950 3.846397 15 C 3.718242 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330057 9.535973 4.994585 5.905709 18 C 2.544209 6.351225 8.793633 4.094435 5.323417 19 C 8.192200 11.590942 12.288604 8.010111 9.161409 20 C 3.984201 7.639253 9.498606 4.775619 6.034150 21 C 4.702319 8.726756 10.852354 6.096174 7.023303 22 C 6.076496 9.955776 11.653988 6.985399 7.936029 23 C 6.767349 10.230072 11.244397 6.794667 7.990442 24 C 6.296806 9.323609 9.942844 5.638562 7.133562 25 C 4.981338 8.001699 9.000065 4.499702 6.108517 26 C 5.261463 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592379 4.081050 1.341955 4.029756 4.695451 29 C 7.833950 3.618052 2.350530 4.942726 5.176548 30 C 6.917096 2.344368 3.608288 4.794486 4.743188 31 C 5.596699 1.356071 4.067210 3.683607 3.709831 32 H 7.954261 6.967478 6.899100 4.785023 3.122805 33 H 6.805596 3.486278 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058724 6.829369 37 H 4.426880 8.731058 11.375580 6.594121 7.267511 38 H 6.775036 10.816706 12.700921 8.005892 8.782183 39 H 7.122249 9.768119 9.788097 5.827886 7.466626 40 H 4.922786 7.383797 7.992947 3.651857 5.615052 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867643 4.506202 2.593014 5.986460 6.146334 43 H 7.354621 2.554323 4.508660 5.764024 5.476173 44 H 4.164292 2.314244 6.132164 3.359784 2.074628 45 H 3.481091 3.835658 6.773971 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170096 47 H 3.470084 4.394505 6.577952 3.936961 5.960058 48 H 4.611224 3.475401 4.884447 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409207 6.406663 0.000000 9 N 9.158933 11.224319 7.634765 0.000000 10 C 1.321493 1.358091 5.699098 9.908407 0.000000 11 C 2.204736 1.319930 5.655033 11.321306 2.084722 12 C 2.427756 3.601762 3.378370 10.062864 3.467303 13 C 3.305712 4.411514 2.978561 10.030036 4.294136 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363445 6.779837 16 C 4.681173 6.415651 1.303872 8.895480 5.954640 17 C 5.979696 8.013034 2.306442 7.761698 7.296500 18 C 5.196119 7.335220 1.378391 6.864399 6.497900 19 C 8.220285 10.347232 6.488971 1.162684 9.055905 20 C 5.585040 7.826860 2.462587 5.394848 6.797290 21 C 6.485832 8.745948 3.731877 4.832666 7.653245 22 C 7.216275 9.466080 4.877218 3.510044 8.270826 23 C 7.159015 9.356829 5.091051 2.592507 8.116384 24 C 6.348194 8.498213 4.251780 3.513082 7.307258 25 C 5.511300 7.695715 2.870738 4.835946 6.608247 26 C 4.061643 4.396078 4.436533 11.371206 4.692277 27 C 4.445009 4.492916 5.196916 11.546146 4.820965 28 C 5.540771 5.088472 6.546516 12.862527 5.686713 29 C 6.233800 5.569526 7.218165 13.948927 6.370602 30 C 5.967482 5.487228 6.696535 13.814741 6.273242 31 C 4.950143 4.922777 5.370145 12.591620 5.485175 32 H 2.100013 2.149920 6.310255 9.592479 1.081600 33 H 3.233525 2.147043 6.159785 12.272526 3.144871 34 H 3.195936 4.960894 1.948206 8.181634 4.320568 35 H 5.083250 6.149410 3.323127 10.952241 6.148007 36 H 6.845863 8.901779 3.349730 7.715262 8.146552 37 H 6.841759 9.064156 4.071614 5.636331 8.036672 38 H 8.041084 10.273476 5.836192 3.489287 9.063504 39 H 6.622179 8.649432 4.892462 3.495360 7.458115 40 H 5.113641 7.185520 2.522722 5.651199 6.186938 41 H 4.224866 4.530431 4.941353 10.740954 4.604361 42 H 7.184553 6.300259 8.291610 14.951847 7.201577 43 H 6.762875 6.169277 7.455340 14.724573 7.046109 44 H 3.255140 3.966814 4.099974 10.999742 4.117017 45 H 2.502611 4.183026 2.764902 9.243806 3.735768 46 H 5.630405 6.945450 2.992431 9.638437 6.652173 47 H 6.629849 7.923925 3.467625 10.533774 7.737184 48 H 6.094500 6.953719 4.181370 11.328566 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206085 4.787700 4.820755 3.915364 4.675143 18 C 6.660400 4.388101 4.276860 3.672043 4.348348 19 C 10.358175 8.983869 8.944990 8.925041 9.262458 20 C 7.370167 5.371395 5.292236 4.935459 5.478753 21 C 8.355620 6.411068 6.535333 6.147797 6.770607 22 C 9.234045 7.494128 7.604141 7.346406 7.885147 23 C 9.239053 7.691971 7.643400 7.547168 7.933273 24 C 8.355046 6.849505 6.613084 6.601598 6.869284 25 C 7.379519 5.649078 5.356433 5.239246 5.559541 26 C 3.316252 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667926 28 C 4.391823 4.724888 3.809145 4.772099 4.662099 29 C 4.720398 5.084928 4.352898 5.125935 5.100761 30 C 4.405557 4.397896 3.851229 4.424035 4.641586 31 C 3.710747 3.113914 2.564684 3.126538 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332833 2.645472 1.924004 2.496191 3.096277 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126062 5.746093 5.880045 4.951643 5.674295 37 H 8.595707 6.557788 6.822906 6.312846 7.049853 38 H 10.069749 8.353926 8.565225 8.278072 8.865379 39 H 8.606207 7.310131 6.956997 7.078422 7.210526 40 H 6.832105 5.163035 4.640589 4.613824 4.785020 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553794 6.132875 5.436723 6.177139 6.065356 43 H 5.064021 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314054 6.775111 27 C 4.875677 7.243433 6.564563 10.553808 7.385978 28 C 6.130567 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969607 12.752481 9.104711 31 C 4.530559 6.854912 6.616140 11.508981 7.774887 32 H 6.732514 7.881486 6.995807 8.833139 7.081976 33 H 5.738243 7.638314 7.222411 11.280748 8.078414 34 H 2.456342 4.208236 3.193653 7.119452 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031215 2.684854 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791642 6.922747 42 H 7.643647 10.057947 9.637378 13.955934 10.631109 43 H 6.516695 8.774823 8.669028 13.644158 9.878809 44 H 3.395147 5.153367 5.022546 9.905025 6.144475 45 H 2.546480 3.916782 3.536381 8.150690 4.488625 46 H 2.767613 4.804080 4.193189 8.574685 5.087843 47 H 2.691683 4.484083 4.393338 9.424751 5.576531 48 H 3.436137 5.708149 5.405111 10.243406 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944762 6.731766 27 C 8.715143 9.626733 9.389010 8.169854 7.082019 28 C 10.098550 11.010798 10.749378 9.508539 8.444376 29 C 10.856271 11.868251 11.733483 10.547277 9.401763 30 C 10.335027 11.446581 11.474313 10.382461 9.148602 31 C 8.979827 10.114779 10.203106 9.163143 7.898182 32 H 7.841784 8.290648 8.035516 7.286041 6.779476 33 H 9.094833 10.055941 10.113116 9.207936 8.153746 34 H 5.126629 6.019100 5.867295 4.751565 3.563630 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697490 7.426861 6.440298 42 H 11.933865 12.934985 12.771598 11.564898 10.440976 43 H 11.062546 12.226340 12.337341 11.291447 10.024921 44 H 7.106649 8.266954 8.584620 7.808175 6.570874 45 H 5.425576 6.531682 6.839289 6.122477 4.929054 46 H 6.445983 7.431455 7.308708 6.148434 4.918941 47 H 6.776861 7.930188 8.081779 7.112772 5.802187 48 H 7.834091 8.936223 8.936439 7.821890 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665725 6.508014 7.280137 7.282975 33 H 3.139219 3.621660 4.036803 4.063080 3.627603 34 H 3.197135 3.610217 4.995925 5.879098 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302255 8.319308 9.606206 10.030536 9.211748 37 H 8.342889 9.153839 10.523879 11.167566 10.521969 38 H 10.066869 10.649193 12.035371 12.863338 12.395633 39 H 8.171905 8.212948 9.498112 10.629513 10.606110 40 H 5.914413 6.148788 7.488474 8.494818 8.333459 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913798 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323267 3.655697 4.738551 5.443708 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528039 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951175 4.913302 0.000000 35 H 2.828816 7.122948 4.811889 3.496324 0.000000 36 H 7.851831 8.679532 8.565713 5.249572 5.203898 37 H 9.143910 8.289923 9.273594 5.652635 6.815313 38 H 11.048052 9.038315 10.897424 7.041299 8.943659 39 H 9.463320 7.351644 9.479832 5.038518 8.087409 40 H 7.142084 6.430470 7.563322 2.781877 5.629950 41 H 3.369128 5.308148 4.159715 3.167094 4.521331 42 H 3.390762 8.069726 4.830285 6.932729 6.061383 43 H 2.135737 8.075740 4.155202 6.558952 4.571773 44 H 2.797203 5.152399 2.705774 3.635794 2.575765 45 H 4.102271 4.582244 3.800278 2.549821 3.015030 46 H 4.249163 7.395446 6.230513 2.672559 3.062344 47 H 4.431902 8.581354 6.845224 3.908536 2.517635 48 H 3.069274 7.893230 5.738731 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819083 10.110482 7.368305 5.462762 42 H 11.093418 12.250864 13.935311 11.606004 9.513809 43 H 9.719745 11.166013 13.144040 11.567548 9.251546 44 H 6.045254 7.113577 9.073861 8.325042 6.127940 45 H 4.822896 5.519193 7.348696 6.698147 4.618166 46 H 5.815412 6.883755 8.458293 6.373350 4.036089 47 H 5.374406 6.967078 8.861963 7.529218 5.141365 48 H 6.704210 8.114516 9.926687 8.087061 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518983 0.000000 45 H 4.568349 7.196537 6.079197 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923654 4.818290 48 H 3.557227 5.138037 4.550290 4.421018 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822581610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000012 -0.000012 0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1334 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1334 708. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000000968 -0.000000798 2 9 -0.000000035 -0.000000181 -0.000000198 3 9 0.000000942 0.000001281 0.000000548 4 8 0.000000171 0.000000365 0.000000064 5 7 -0.000000423 0.000000396 0.000000361 6 7 -0.000000655 0.000000254 0.000000943 7 7 -0.000001062 0.000000758 0.000000904 8 7 0.000000043 -0.000000344 -0.000000274 9 7 -0.000000319 -0.000000096 0.000000112 10 6 -0.000000937 0.000000477 0.000001029 11 6 -0.000000556 0.000000578 0.000000730 12 6 -0.000000482 -0.000000157 0.000000229 13 6 0.000000184 0.000000185 0.000000010 14 6 0.000000270 -0.000000338 -0.000000313 15 6 0.000000809 -0.000000132 -0.000000544 16 6 0.000000042 -0.000000489 -0.000000494 17 6 -0.000000189 -0.000000967 -0.000000684 18 6 -0.000000147 -0.000000618 -0.000000515 19 6 -0.000000261 -0.000000178 0.000000030 20 6 -0.000000152 -0.000000496 -0.000000363 21 6 -0.000000422 -0.000000752 -0.000000383 22 6 -0.000000421 -0.000000652 -0.000000281 23 6 -0.000000324 -0.000000242 -0.000000133 24 6 -0.000000021 -0.000000027 -0.000000073 25 6 0.000000097 -0.000000184 -0.000000119 26 6 0.000000323 0.000000306 0.000000151 27 6 0.000000536 0.000000708 0.000000272 28 6 0.000000671 0.000000920 0.000000361 29 6 0.000000634 0.000000762 0.000000307 30 6 0.000000456 0.000000358 0.000000068 31 6 0.000000297 0.000000158 -0.000000025 32 1 -0.000000924 0.000000791 0.000001249 33 1 -0.000000521 0.000000364 0.000000754 34 1 0.000000122 0.000000166 0.000000052 35 1 0.000000166 -0.000000443 -0.000000472 36 1 -0.000000378 -0.000001247 -0.000000827 37 1 -0.000000650 -0.000001002 -0.000000519 38 1 -0.000000689 -0.000000832 -0.000000335 39 1 0.000000194 0.000000236 0.000000102 40 1 0.000000259 0.000000044 -0.000000110 41 1 0.000000614 0.000000814 0.000000379 42 1 0.000000786 0.000000919 0.000000369 43 1 0.000000358 0.000000235 0.000000008 44 1 -0.000000438 -0.000000223 0.000000115 45 1 -0.000000509 -0.000000211 0.000000112 46 1 0.000000852 0.000000069 -0.000000460 47 1 0.000000862 -0.000000381 -0.000000827 48 1 0.000000910 0.000000016 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000043 Search for a local minimum. Step number 178 out of a maximum of 270 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 178 DE= 4.27D-11 DEPred=-1.24D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.08114633D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.415294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975978 6.687838 2 9 0 -2.023078 10.801301 2.789507 3 9 0 2.366691 9.389063 -0.064348 4 8 0 1.086732 8.436999 4.451647 5 7 0 1.114459 11.198086 5.101788 6 7 0 2.091483 10.926253 5.993002 7 7 0 2.730184 12.591062 4.598074 8 7 0 -0.482869 7.381284 6.490170 9 7 0 3.758068 4.204089 11.986488 10 6 0 3.034022 11.786256 5.648969 11 6 0 1.514379 12.187892 4.279502 12 6 0 -0.113722 10.439114 5.102064 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352023 7.106933 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180339 7.281645 8.048484 18 6 0 -0.859624 7.036331 7.770414 19 6 0 2.978124 4.688839 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105060 6.381633 10.065758 22 6 0 0.823520 5.805775 10.917172 23 6 0 2.016627 5.283146 10.397744 24 6 0 2.264210 5.348828 9.020059 25 6 0 1.326450 5.924060 8.176592 26 6 0 0.056271 9.652058 2.717141 27 6 0 1.174319 9.306651 1.956449 28 6 0 1.280414 9.737413 0.642404 29 6 0 0.305001 10.513590 0.034952 30 6 0 -0.814912 10.866129 0.781475 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973722 11.838122 6.182008 33 1 0 0.894704 12.578366 3.484231 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730388 7.073647 8.954862 37 1 0 -1.012189 6.804227 10.485768 38 1 0 0.637337 5.764908 11.985036 39 1 0 3.188274 4.946514 8.618748 40 1 0 1.513899 5.969442 7.109677 41 1 0 1.956514 8.704840 2.401824 42 1 0 0.423450 10.832040 -0.994592 43 1 0 -1.610088 11.470825 0.359334 44 1 0 -0.937221 11.094415 4.812067 45 1 0 -0.271821 10.114799 6.132281 46 1 0 -0.462518 6.499239 3.630772 47 1 0 -2.238518 6.494175 3.634457 48 1 0 -1.357596 7.412351 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432438 3.917681 5.615124 2.836733 0.000000 6 N 5.892372 5.216090 6.255412 3.095429 1.350085 7 N 7.619839 5.391443 5.667725 4.469745 2.191957 8 N 2.556675 5.269124 7.423805 2.780963 4.364292 9 N 9.351797 12.709418 13.192518 9.045850 10.163846 10 C 7.179439 5.892445 6.231682 4.055002 2.080882 11 C 6.601078 4.081216 5.237262 3.779115 1.347518 12 C 4.085564 3.020718 5.826394 2.423343 1.443769 13 C 4.035293 2.888580 4.880697 1.401383 2.498485 14 C 2.846617 3.006439 5.880150 2.437950 3.846398 15 C 3.718257 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226187 7.166575 2.939954 4.253719 17 C 1.715735 6.330051 9.535971 4.994580 5.905694 18 C 2.544208 6.351225 8.793631 4.094433 5.323418 19 C 8.192198 11.590951 12.288605 8.010117 9.161439 20 C 3.984200 7.639255 9.498604 4.775619 6.034161 21 C 4.702320 8.726745 10.852338 6.096158 7.023279 22 C 6.076496 9.955769 11.653974 6.985387 7.936016 23 C 6.767347 10.230079 11.244397 6.794672 7.990468 24 C 6.296803 9.323629 9.942859 5.638585 7.133624 25 C 4.981335 8.001719 9.000080 4.499727 6.108577 26 C 5.261456 2.376907 3.625450 2.355149 3.032574 27 C 6.423561 3.626473 2.347800 2.643857 3.670731 28 C 7.592376 4.081050 1.341955 4.029754 4.695446 29 C 7.833947 3.618052 2.350530 4.942725 5.176542 30 C 6.917091 2.344368 3.608288 4.794485 4.743183 31 C 5.596692 1.356071 4.067210 3.683607 3.709826 32 H 7.954245 6.967473 6.899088 4.785029 3.122804 33 H 6.805569 3.486266 4.993076 4.257192 2.137746 34 H 4.132650 4.786502 5.737790 0.975652 3.188616 35 H 2.838790 2.285958 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829351 37 H 4.426881 8.731032 11.375551 6.594090 7.267453 38 H 6.775037 10.816691 12.700899 8.005871 8.782151 39 H 7.122246 9.768150 9.788125 5.827924 7.466717 40 H 4.922781 7.383829 7.992978 3.651909 5.615149 41 H 6.564184 4.514709 2.591989 2.242774 3.770298 42 H 8.867640 4.506202 2.593014 5.986458 6.146327 43 H 7.354615 2.554323 4.508660 5.764023 5.476168 44 H 4.164261 2.314249 6.132168 3.359784 2.074627 45 H 3.481069 3.835665 6.773969 2.735911 2.038921 46 H 4.215634 4.653043 5.478085 2.613221 5.170098 47 H 3.470108 4.394507 6.577955 3.936960 5.960059 48 H 4.611238 3.475405 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409225 6.406679 0.000000 9 N 9.158978 11.224372 7.634765 0.000000 10 C 1.321493 1.358091 5.699116 9.908464 0.000000 11 C 2.204736 1.319930 5.655045 11.321346 2.084722 12 C 2.427756 3.601762 3.378377 10.062882 3.467303 13 C 3.305713 4.411514 2.978564 10.030044 4.294136 14 C 4.601692 5.898797 2.479988 10.056640 5.722395 15 C 5.736608 6.932298 3.173262 10.363430 6.779839 16 C 4.681177 6.415652 1.303872 8.895479 5.954644 17 C 5.979685 8.013019 2.306443 7.761695 7.296489 18 C 5.196125 7.335224 1.378391 6.864398 6.497907 19 C 8.220326 10.347279 6.488971 1.162684 9.055956 20 C 5.585058 7.826877 2.462587 5.394847 6.797311 21 C 6.485809 8.745925 3.731873 4.832666 7.653223 22 C 7.216265 9.466071 4.877215 3.510044 8.270818 23 C 7.159051 9.356868 5.091051 2.592507 8.116428 24 C 6.348273 8.498296 4.251783 3.513082 7.307348 25 C 5.511377 7.695790 2.870742 4.835946 6.608330 26 C 4.061640 4.396073 4.436534 11.371212 4.692272 27 C 4.445003 4.492911 5.196916 11.546150 4.820958 28 C 5.540764 5.088464 6.546516 12.862530 5.686703 29 C 6.233792 5.569514 7.218166 13.948932 6.370590 30 C 5.967475 5.487215 6.696536 13.814748 6.273231 31 C 4.950139 4.922768 5.370147 12.591628 5.485168 32 H 2.100013 2.149920 6.310275 9.592546 1.081600 33 H 3.233526 2.147043 6.159792 12.272561 3.144870 34 H 3.195950 4.960908 1.948207 8.181640 4.320583 35 H 5.083253 6.149408 3.323127 10.952243 6.148008 36 H 6.845847 8.901760 3.349730 7.715257 8.146535 37 H 6.841697 9.064092 4.071606 5.636332 8.036607 38 H 8.041050 10.273442 5.836188 3.489287 9.063469 39 H 6.622293 8.649554 4.892468 3.495359 7.458247 40 H 5.113760 7.185636 2.522730 5.651199 6.187065 41 H 4.224861 4.530431 4.941353 10.740957 4.604357 42 H 7.184544 6.300246 8.291610 14.951851 7.201564 43 H 6.762869 6.169263 7.455341 14.724580 7.046098 44 H 3.255139 3.966813 4.099977 10.999757 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735766 46 H 5.630408 6.945454 2.992419 9.638416 6.652177 47 H 6.629853 7.923926 3.467616 10.533754 7.737187 48 H 6.094500 6.953717 4.181362 11.328550 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206069 4.787683 4.820748 3.915364 4.675152 18 C 6.660401 4.388097 4.276857 3.672041 4.348345 19 C 10.358211 8.983885 8.944997 8.925040 9.262443 20 C 7.370179 5.371398 5.292237 4.935458 5.478746 21 C 8.355596 6.411044 6.535318 6.147792 6.770606 22 C 9.234033 7.494113 7.604130 7.346401 7.885143 23 C 9.239083 7.691984 7.643405 7.547166 7.933260 24 C 8.355113 6.849544 6.613105 6.601600 6.869263 25 C 7.379581 5.649118 5.356456 5.239248 5.559521 26 C 3.316248 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391818 4.724888 3.809145 4.772100 4.662102 29 C 4.720390 5.084929 4.352898 5.125936 5.100764 30 C 4.405548 4.397898 3.851229 4.424036 4.641589 31 C 3.710739 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623570 7.629431 33 H 1.081168 2.865433 3.577862 4.880650 5.914854 34 H 4.332845 2.645476 1.924004 2.496188 3.096269 35 H 4.931215 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746074 5.880038 4.951644 5.674306 37 H 8.595646 6.557737 6.822876 6.312836 7.049858 38 H 10.069716 8.353897 8.565206 8.278065 8.865379 39 H 8.606307 7.310191 6.957031 7.078428 7.210500 40 H 6.832204 5.163102 4.640632 4.613831 4.784990 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553785 6.132876 5.436723 6.177140 6.065360 43 H 5.064010 5.079077 4.700319 5.098262 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725676 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314060 6.775111 27 C 4.875676 7.243430 6.564561 10.553811 7.385977 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508988 7.774888 32 H 6.732519 7.881477 6.995818 8.833200 7.082001 33 H 5.738238 7.638295 7.222409 11.280779 8.078422 34 H 2.456341 4.208231 3.193650 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791644 6.922745 42 H 7.643647 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644164 9.878811 44 H 3.395139 5.153344 5.022538 9.905038 6.144474 45 H 2.546479 3.916764 3.536377 8.150704 4.488628 46 H 2.767613 4.804087 4.193185 8.574665 5.087832 47 H 2.691685 4.484098 4.393338 9.424733 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944782 6.731786 27 C 8.715127 9.626721 9.389012 8.169872 7.082037 28 C 10.098535 11.010785 10.749379 9.508555 8.444393 29 C 10.856256 11.868239 11.733485 10.547294 9.401779 30 C 10.335014 11.446572 11.474317 10.382479 9.148620 31 C 8.979814 10.114770 10.203111 9.163162 7.898201 32 H 7.841763 8.290643 8.035568 7.286144 6.779568 33 H 9.094808 10.055927 10.113140 9.207994 8.153800 34 H 5.126614 6.019089 5.867299 4.751587 3.563655 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269418 9.066389 8.697491 7.426879 6.440316 42 H 11.933851 12.934973 12.771600 11.564914 10.440991 43 H 11.062534 12.226332 12.337346 11.291465 10.024938 44 H 7.106622 8.266936 8.584629 7.808209 6.570907 45 H 5.425549 6.531665 6.839301 6.122515 4.929095 46 H 6.445980 7.431448 7.308691 6.148407 4.918915 47 H 6.776869 7.930190 8.081764 7.112741 5.802157 48 H 7.834088 8.936217 8.936426 7.821871 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665717 6.508003 7.280124 7.282964 33 H 3.139215 3.621660 4.036801 4.063074 3.627594 34 H 3.197134 3.610215 4.995923 5.879096 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342860 9.153809 10.523850 11.167539 10.521942 38 H 10.066849 10.649172 12.035350 12.863318 12.395615 39 H 8.171937 8.212980 9.498142 10.629542 10.606139 40 H 5.914450 6.148825 7.488507 8.494849 8.333490 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323271 3.655702 4.738557 5.443714 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411113 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528031 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951191 4.913310 0.000000 35 H 2.828817 7.122950 4.811883 3.496323 0.000000 36 H 7.851826 8.679518 8.565689 5.249566 5.203898 37 H 9.143882 8.289858 9.273535 5.652607 6.815304 38 H 11.048034 9.038281 10.897391 7.041281 8.943654 39 H 9.463351 7.351795 9.479921 5.038553 8.087417 40 H 7.142117 6.430607 7.563408 2.781930 5.629959 41 H 3.369128 5.308143 4.159718 3.167091 4.521331 42 H 3.390762 8.069711 4.830279 6.932727 6.061383 43 H 2.135737 8.075728 4.155191 6.558952 4.571773 44 H 2.797208 5.152398 2.705774 3.635796 2.575764 45 H 4.102275 4.582242 3.800278 2.549822 3.015038 46 H 4.249168 7.395452 6.230514 2.672549 3.062344 47 H 4.431904 8.581359 6.845220 3.908530 2.517634 48 H 3.069278 7.893229 5.738727 3.764916 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819052 10.110459 7.368337 5.462801 42 H 11.093415 12.250837 13.935291 11.606032 9.513838 43 H 9.719740 11.165987 13.144024 11.567577 9.251575 44 H 6.045227 7.113523 9.073828 8.325096 6.127998 45 H 4.822875 5.519137 7.348664 6.698204 4.618234 46 H 5.815421 6.883758 8.458289 6.373315 4.036049 47 H 5.374425 6.967100 8.861972 7.529176 5.141316 48 H 6.704220 8.114518 9.926684 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496671 6.399382 6.061014 4.768275 4.400703 47 H 4.899461 6.879771 5.990693 4.923652 4.818293 48 H 3.557226 5.138040 4.550294 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820407705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000012 -0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2817 2697. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 -0.000000982 -0.000000731 2 9 0.000000050 -0.000000217 -0.000000142 3 9 0.000000954 0.000001258 0.000000546 4 8 0.000000303 0.000000280 0.000000238 5 7 -0.000000761 0.000000077 0.000000721 6 7 -0.000000737 0.000000458 0.000000452 7 7 -0.000000541 0.000000649 0.000001258 8 7 0.000000073 -0.000000337 -0.000000421 9 7 -0.000000324 -0.000000065 0.000000098 10 6 -0.000000706 0.000000802 0.000001016 11 6 -0.000000730 0.000000312 0.000000796 12 6 -0.000000298 0.000000040 0.000000114 13 6 0.000000014 -0.000000014 0.000000016 14 6 0.000000279 -0.000000166 -0.000000447 15 6 0.000000718 -0.000000124 -0.000000562 16 6 0.000000144 -0.000000489 -0.000000422 17 6 -0.000000306 -0.000000984 -0.000000718 18 6 -0.000000102 -0.000000601 -0.000000409 19 6 -0.000000285 -0.000000184 0.000000019 20 6 -0.000000191 -0.000000511 -0.000000304 21 6 -0.000000463 -0.000000761 -0.000000385 22 6 -0.000000554 -0.000000639 -0.000000276 23 6 -0.000000175 -0.000000323 -0.000000070 24 6 0.000000084 -0.000000039 -0.000000013 25 6 0.000000036 -0.000000096 -0.000000210 26 6 0.000000260 0.000000335 0.000000049 27 6 0.000000553 0.000000685 0.000000298 28 6 0.000000750 0.000000903 0.000000368 29 6 0.000000668 0.000000745 0.000000244 30 6 0.000000368 0.000000395 0.000000113 31 6 0.000000185 0.000000179 0.000000028 32 1 -0.000000991 0.000000776 0.000001208 33 1 -0.000000626 0.000000465 0.000000619 34 1 0.000000186 0.000000163 0.000000066 35 1 0.000000176 -0.000000423 -0.000000472 36 1 -0.000000383 -0.000001226 -0.000000862 37 1 -0.000000617 -0.000001067 -0.000000530 38 1 -0.000000700 -0.000000855 -0.000000316 39 1 0.000000229 0.000000263 0.000000086 40 1 0.000000294 0.000000067 -0.000000117 41 1 0.000000582 0.000000833 0.000000352 42 1 0.000000795 0.000000938 0.000000319 43 1 0.000000346 0.000000251 0.000000007 44 1 -0.000000545 -0.000000214 0.000000073 45 1 -0.000000548 -0.000000277 0.000000076 46 1 0.000000900 0.000000057 -0.000000443 47 1 0.000000891 -0.000000357 -0.000000821 48 1 0.000000912 0.000000020 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000047 Search for a local minimum. Step number 179 out of a maximum of 270 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 179 DE= -1.18D-11 DEPred=-1.42D-11 R= 8.35D-01 Trust test= 8.35D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.52336375D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003553 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 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2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 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-0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.571367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975957 6.687831 2 9 0 -2.023073 10.801314 2.789515 3 9 0 2.366673 9.389047 -0.064360 4 8 0 1.086726 8.436990 4.451642 5 7 0 1.114476 11.198072 5.101790 6 7 0 2.091496 10.926226 5.993003 7 7 0 2.730218 12.591030 4.598079 8 7 0 -0.482873 7.381294 6.490172 9 7 0 3.758084 4.204132 11.986496 10 6 0 3.034045 11.786219 5.648973 11 6 0 1.514409 12.187873 4.279505 12 6 0 -0.113713 10.439113 5.102062 13 6 0 -0.055712 9.197586 4.168440 14 6 0 -1.347736 8.334940 4.370522 15 6 0 -1.352043 7.106943 3.450612 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180350 7.281624 8.048477 18 6 0 -0.859631 7.036327 7.770412 19 6 0 2.978135 4.688873 11.273376 20 6 0 0.127338 6.443668 8.683990 21 6 0 -0.105089 6.381586 10.065752 22 6 0 0.823496 5.805737 10.917167 23 6 0 2.016633 5.283170 10.397748 24 6 0 2.264241 5.348902 9.020070 25 6 0 1.326477 5.924123 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306642 1.956442 28 6 0 1.280402 9.737405 0.642397 29 6 0 0.304991 10.513589 0.034949 30 6 0 -0.814916 10.866135 0.781477 31 6 0 -0.918334 10.434431 2.093903 32 1 0 3.973746 11.838073 6.182014 33 1 0 0.894739 12.578356 3.484234 34 1 0 0.938635 8.021952 5.322106 35 1 0 -2.212219 8.961762 4.133341 36 1 0 -2.730403 7.073616 8.954850 37 1 0 -1.012243 6.804131 10.485757 38 1 0 0.637293 5.764831 11.985027 39 1 0 3.188329 4.946635 8.618765 40 1 0 1.513945 5.969543 7.109692 41 1 0 1.956502 8.704825 2.401813 42 1 0 0.423439 10.832039 -0.994595 43 1 0 -1.610090 11.470838 0.359341 44 1 0 -0.937205 11.094423 4.812064 45 1 0 -0.271818 10.114799 6.132279 46 1 0 -0.462541 6.499244 3.630763 47 1 0 -2.238541 6.494190 3.634459 48 1 0 -1.357621 7.412364 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432461 3.917684 5.615130 2.836730 0.000000 6 N 5.892389 5.216092 6.255422 3.095425 1.350085 7 N 7.619863 5.391453 5.667733 4.469738 2.191958 8 N 2.556675 5.269120 7.423805 2.780961 4.364279 9 N 9.351799 12.709407 13.192517 9.045843 10.163810 10 C 7.179458 5.892452 6.231694 4.054996 2.080883 11 C 6.601104 4.081225 5.237265 3.779109 1.347518 12 C 4.085589 3.020715 5.826395 2.423344 1.443769 13 C 4.035302 2.888578 4.880698 1.401383 2.498485 14 C 2.846616 3.006437 5.880149 2.437950 3.846397 15 C 3.718241 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226187 7.166574 2.939954 4.253718 17 C 1.715735 6.330058 9.535973 4.994585 5.905710 18 C 2.544209 6.351225 8.793633 4.094435 5.323417 19 C 8.192200 11.590941 12.288604 8.010111 9.161407 20 C 3.984201 7.639253 9.498606 4.775618 6.034149 21 C 4.702319 8.726757 10.852355 6.096175 7.023304 22 C 6.076496 9.955776 11.653989 6.985399 7.936029 23 C 6.767349 10.230071 11.244397 6.794667 7.990440 24 C 6.296806 9.323608 9.942843 5.638561 7.133559 25 C 4.981338 8.001698 9.000064 4.499701 6.108514 26 C 5.261463 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670736 28 C 7.592379 4.081050 1.341955 4.029756 4.695452 29 C 7.833950 3.618052 2.350530 4.942726 5.176549 30 C 6.917097 2.344368 3.608288 4.794486 4.743189 31 C 5.596699 1.356071 4.067210 3.683607 3.709831 32 H 7.954261 6.967478 6.899102 4.785022 3.122805 33 H 6.805598 3.486279 4.993075 4.257188 2.137746 34 H 4.132656 4.786501 5.737793 0.975652 3.188605 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058725 6.829370 37 H 4.426880 8.731059 11.375581 6.594122 7.267514 38 H 6.775036 10.816706 12.700922 8.005892 8.782184 39 H 7.122250 9.768118 9.788095 5.827884 7.466622 40 H 4.922786 7.383796 7.992945 3.651855 5.615048 41 H 6.564186 4.514709 2.591989 2.242776 3.770301 42 H 8.867643 4.506202 2.593014 5.986460 6.146334 43 H 7.354621 2.554323 4.508660 5.764024 5.476174 44 H 4.164294 2.314244 6.132163 3.359784 2.074628 45 H 3.481092 3.835657 6.773971 2.735914 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170096 47 H 3.470083 4.394505 6.577952 3.936961 5.960058 48 H 4.611224 3.475401 4.884447 3.350821 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409206 6.406662 0.000000 9 N 9.158931 11.224316 7.634765 0.000000 10 C 1.321493 1.358091 5.699096 9.908404 0.000000 11 C 2.204736 1.319930 5.655032 11.321303 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467303 13 C 3.305712 4.411514 2.978561 10.030036 4.294136 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363446 6.779837 16 C 4.681172 6.415651 1.303872 8.895480 5.954640 17 C 5.979696 8.013034 2.306442 7.761698 7.296500 18 C 5.196118 7.335219 1.378391 6.864399 6.497899 19 C 8.220282 10.347229 6.488971 1.162684 9.055902 20 C 5.585038 7.826858 2.462587 5.394848 6.797288 21 C 6.485832 8.745948 3.731877 4.832666 7.653245 22 C 7.216275 9.466080 4.877219 3.510044 8.270826 23 C 7.159013 9.356826 5.091051 2.592507 8.116381 24 C 6.348190 8.498209 4.251780 3.513082 7.307253 25 C 5.511296 7.695710 2.870738 4.835946 6.608242 26 C 4.061644 4.396079 4.436533 11.371205 4.692277 27 C 4.445010 4.492917 5.196916 11.546146 4.820966 28 C 5.540773 5.088474 6.546516 12.862527 5.686714 29 C 6.233801 5.569527 7.218165 13.948927 6.370604 30 C 5.967482 5.487229 6.696534 13.814740 6.273243 31 C 4.950143 4.922778 5.370145 12.591620 5.485176 32 H 2.100013 2.149920 6.310253 9.592475 1.081600 33 H 3.233525 2.147043 6.159784 12.272523 3.144871 34 H 3.195935 4.960893 1.948206 8.181633 4.320567 35 H 5.083249 6.149411 3.323126 10.952241 6.148007 36 H 6.845863 8.901780 3.349730 7.715262 8.146552 37 H 6.841761 9.064158 4.071615 5.636331 8.036674 38 H 8.041085 10.273477 5.836193 3.489287 9.063504 39 H 6.622173 8.649425 4.892462 3.495360 7.458108 40 H 5.113635 7.185513 2.522722 5.651199 6.186932 41 H 4.224867 4.530432 4.941353 10.740954 4.604362 42 H 7.184554 6.300261 8.291609 14.951847 7.201579 43 H 6.762876 6.169279 7.455339 14.724572 7.046110 44 H 3.255140 3.966814 4.099975 10.999742 4.117017 45 H 2.502611 4.183026 2.764902 9.243806 3.735768 46 H 5.630405 6.945449 2.992432 9.638438 6.652173 47 H 6.629849 7.923925 3.467625 10.533774 7.737184 48 H 6.094501 6.953719 4.181370 11.328567 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206086 4.787701 4.820755 3.915364 4.675143 18 C 6.660400 4.388101 4.276860 3.672043 4.348348 19 C 10.358172 8.983869 8.944990 8.925042 9.262459 20 C 7.370166 5.371395 5.292236 4.935459 5.478754 21 C 8.355621 6.411070 6.535334 6.147798 6.770607 22 C 9.234045 7.494129 7.604141 7.346406 7.885147 23 C 9.239051 7.691971 7.643399 7.547168 7.933273 24 C 8.355042 6.849503 6.613083 6.601598 6.869285 25 C 7.379515 5.649077 5.356432 5.239246 5.559542 26 C 3.316252 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667926 28 C 4.391823 4.724888 3.809145 4.772099 4.662099 29 C 4.720399 5.084928 4.352898 5.125935 5.100760 30 C 4.405558 4.397896 3.851229 4.424035 4.641585 31 C 3.710748 3.113914 2.564684 3.126538 3.619522 32 H 3.128936 4.453168 5.221416 6.623565 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332832 2.645472 1.924004 2.496191 3.096278 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126063 5.746095 5.880046 4.951643 5.674295 37 H 8.595709 6.557790 6.822908 6.312847 7.049853 38 H 10.069750 8.353928 8.565226 8.278072 8.865379 39 H 8.606202 7.310129 6.956995 7.078422 7.210528 40 H 6.832100 5.163032 4.640587 4.613824 4.785021 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553795 6.132875 5.436723 6.177139 6.065356 43 H 5.064022 5.079075 4.700319 5.098260 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725672 4.171980 46 H 6.057203 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880575 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314054 6.775111 27 C 4.875677 7.243433 6.564564 10.553808 7.385978 28 C 6.130567 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969607 12.752480 9.104711 31 C 4.530559 6.854912 6.616140 11.508981 7.774887 32 H 6.732513 7.881485 6.995806 8.833135 7.081973 33 H 5.738243 7.638315 7.222412 11.280746 8.078414 34 H 2.456342 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791642 6.922747 42 H 7.643646 10.057947 9.637378 13.955934 10.631109 43 H 6.516695 8.774823 8.669028 13.644157 9.878809 44 H 3.395147 5.153369 5.022547 9.905025 6.144476 45 H 2.546480 3.916783 3.536381 8.150690 4.488625 46 H 2.767613 4.804080 4.193189 8.574686 5.087843 47 H 2.691683 4.484082 4.393338 9.424752 5.576531 48 H 3.436137 5.708149 5.405111 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944761 6.731765 27 C 8.715144 9.626734 9.389009 8.169853 7.082018 28 C 10.098551 11.010798 10.749378 9.508538 8.444376 29 C 10.856271 11.868251 11.733482 10.547277 9.401762 30 C 10.335028 11.446582 11.474312 10.382460 9.148602 31 C 8.979827 10.114780 10.203106 9.163142 7.898182 32 H 7.841783 8.290647 8.035513 7.286035 6.779470 33 H 9.094834 10.055941 10.113114 9.207933 8.153743 34 H 5.126630 6.019100 5.867295 4.751564 3.563628 35 H 6.803735 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269436 9.066404 8.697490 7.426860 6.440297 42 H 11.933866 12.934985 12.771598 11.564898 10.440975 43 H 11.062547 12.226341 12.337341 11.291447 10.024921 44 H 7.106651 8.266955 8.584620 7.808174 6.570872 45 H 5.425578 6.531683 6.839289 6.122475 4.929053 46 H 6.445984 7.431456 7.308709 6.148435 4.918943 47 H 6.776860 7.930188 8.081780 7.112773 5.802189 48 H 7.834091 8.936223 8.936440 7.821891 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665726 6.508016 7.280139 7.282977 33 H 3.139219 3.621660 4.036803 4.063081 3.627604 34 H 3.197135 3.610218 4.995925 5.879098 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302255 8.319309 9.606206 10.030536 9.211748 37 H 8.342891 9.153840 10.523880 11.167568 10.521971 38 H 10.066870 10.649194 12.035372 12.863338 12.395634 39 H 8.171903 8.212947 9.498111 10.629511 10.606108 40 H 5.914411 6.148786 7.488473 8.494816 8.333457 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970034 4.038898 45 H 3.461929 4.492440 5.717571 6.137521 5.430519 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411110 48 H 2.667389 3.193272 3.931821 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528040 0.000000 33 H 3.133156 4.160087 0.000000 34 H 4.437306 4.951174 4.913301 0.000000 35 H 2.828816 7.122948 4.811890 3.496325 0.000000 36 H 7.851832 8.679532 8.565714 5.249572 5.203898 37 H 9.143911 8.289925 9.273596 5.652637 6.815314 38 H 11.048052 9.038315 10.897426 7.041300 8.943659 39 H 9.463319 7.351636 9.479828 5.038517 8.087409 40 H 7.142082 6.430462 7.563318 2.781874 5.629950 41 H 3.369128 5.308149 4.159714 3.167094 4.521332 42 H 3.390762 8.069728 4.830285 6.932729 6.061383 43 H 2.135737 8.075742 4.155204 6.558952 4.571772 44 H 2.797203 5.152399 2.705774 3.635794 2.575765 45 H 4.102271 4.582244 3.800278 2.549821 3.015030 46 H 4.249163 7.395446 6.230513 2.672560 3.062344 47 H 4.431902 8.581354 6.845224 3.908537 2.517635 48 H 3.069274 7.893231 5.738731 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819084 10.110483 7.368303 5.462760 42 H 11.093418 12.250866 13.935312 11.606002 9.513807 43 H 9.719745 11.166015 13.144041 11.567546 9.251545 44 H 6.045256 7.113581 9.073863 8.325040 6.127938 45 H 4.822897 5.519196 7.348698 6.698145 4.618163 46 H 5.815411 6.883754 8.458293 6.373351 4.036091 47 H 5.374405 6.967077 8.861962 7.529220 5.141367 48 H 6.704210 8.114516 9.926687 8.087062 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969714 4.518983 0.000000 45 H 4.568349 7.196537 6.079196 1.773519 0.000000 46 H 3.496666 6.399376 6.061008 4.768275 4.400704 47 H 4.899460 6.879768 5.990690 4.923654 4.818290 48 H 3.557227 5.138037 4.550289 4.421018 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822554916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000013 -0.000013 0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3097 743. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2358 1320. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000000965 -0.000000807 2 9 -0.000000045 -0.000000177 -0.000000210 3 9 0.000000937 0.000001284 0.000000549 4 8 0.000000155 0.000000375 0.000000043 5 7 -0.000000367 0.000000419 0.000000341 6 7 -0.000000648 0.000000232 0.000000988 7 7 -0.000001102 0.000000758 0.000000871 8 7 0.000000055 -0.000000353 -0.000000225 9 7 -0.000000301 -0.000000108 0.000000128 10 6 -0.000000982 0.000000445 0.000001029 11 6 -0.000000549 0.000000611 0.000000725 12 6 -0.000000488 -0.000000163 0.000000242 13 6 0.000000207 0.000000188 0.000000009 14 6 0.000000270 -0.000000351 -0.000000306 15 6 0.000000816 -0.000000132 -0.000000542 16 6 0.000000007 -0.000000481 -0.000000524 17 6 -0.000000157 -0.000000967 -0.000000686 18 6 -0.000000142 -0.000000641 -0.000000493 19 6 -0.000000283 -0.000000164 0.000000012 20 6 -0.000000143 -0.000000496 -0.000000377 21 6 -0.000000426 -0.000000743 -0.000000422 22 6 -0.000000413 -0.000000654 -0.000000278 23 6 -0.000000316 -0.000000245 -0.000000148 24 6 -0.000000037 -0.000000020 -0.000000084 25 6 0.000000081 -0.000000183 -0.000000092 26 6 0.000000354 0.000000295 0.000000154 27 6 0.000000531 0.000000709 0.000000276 28 6 0.000000680 0.000000907 0.000000374 29 6 0.000000638 0.000000766 0.000000301 30 6 0.000000449 0.000000363 0.000000063 31 6 0.000000298 0.000000157 -0.000000012 32 1 -0.000000924 0.000000790 0.000001249 33 1 -0.000000516 0.000000359 0.000000759 34 1 0.000000110 0.000000173 0.000000041 35 1 0.000000167 -0.000000444 -0.000000471 36 1 -0.000000374 -0.000001246 -0.000000829 37 1 -0.000000652 -0.000000999 -0.000000515 38 1 -0.000000690 -0.000000831 -0.000000326 39 1 0.000000188 0.000000235 0.000000106 40 1 0.000000258 0.000000041 -0.000000104 41 1 0.000000609 0.000000817 0.000000377 42 1 0.000000785 0.000000920 0.000000366 43 1 0.000000355 0.000000237 0.000000005 44 1 -0.000000430 -0.000000222 0.000000121 45 1 -0.000000505 -0.000000204 0.000000121 46 1 0.000000850 0.000000070 -0.000000460 47 1 0.000000860 -0.000000382 -0.000000827 48 1 0.000000909 0.000000016 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000051 Search for a local minimum. Step number 180 out of a maximum of 270 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 180 DE= 0.00D+00 DEPred=-1.57D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.16530514D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003812 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 -0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 -0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 0.00000 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D102 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.818311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975980 6.687839 2 9 0 -2.023078 10.801300 2.789507 3 9 0 2.366693 9.389065 -0.064347 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114458 11.198087 5.101788 6 7 0 2.091482 10.926255 5.993001 7 7 0 2.730181 12.591065 4.598073 8 7 0 -0.482869 7.381283 6.490169 9 7 0 3.758067 4.204086 11.986488 10 6 0 3.034020 11.786259 5.648968 11 6 0 1.514377 12.187893 4.279501 12 6 0 -0.113722 10.439114 5.102064 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334931 4.370520 15 6 0 -1.352021 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180338 7.281647 8.048485 18 6 0 -0.859624 7.036331 7.770414 19 6 0 2.978123 4.688837 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105058 6.381636 10.065759 22 6 0 0.823522 5.805777 10.917172 23 6 0 2.016626 5.283145 10.397744 24 6 0 2.264208 5.348823 9.020058 25 6 0 1.326448 5.924055 8.176592 26 6 0 0.056272 9.652059 2.717141 27 6 0 1.174320 9.306652 1.956450 28 6 0 1.280415 9.737414 0.642405 29 6 0 0.305002 10.513591 0.034952 30 6 0 -0.814912 10.866128 0.781474 31 6 0 -0.918332 10.434424 2.093900 32 1 0 3.973721 11.838126 6.182007 33 1 0 0.894701 12.578367 3.484230 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212215 8.961746 4.133334 36 1 0 -2.730387 7.073650 8.954863 37 1 0 -1.012186 6.804234 10.485768 38 1 0 0.637340 5.764914 11.985037 39 1 0 3.188270 4.946505 8.618747 40 1 0 1.513895 5.969434 7.109676 41 1 0 1.956515 8.704841 2.401824 42 1 0 0.423452 10.832040 -0.994592 43 1 0 -1.610088 11.470824 0.359334 44 1 0 -0.937223 11.094414 4.812068 45 1 0 -0.271820 10.114799 6.132282 46 1 0 -0.462516 6.499239 3.630772 47 1 0 -2.238517 6.494174 3.634456 48 1 0 -1.357594 7.412350 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432436 3.917680 5.615123 2.836733 0.000000 6 N 5.892371 5.216090 6.255410 3.095429 1.350085 7 N 7.619837 5.391442 5.667724 4.469745 2.191957 8 N 2.556675 5.269124 7.423805 2.780963 4.364293 9 N 9.351797 12.709419 13.192519 9.045850 10.163849 10 C 7.179437 5.892445 6.231680 4.055002 2.080882 11 C 6.601076 4.081214 5.237261 3.779115 1.347518 12 C 4.085563 3.020719 5.826394 2.423343 1.443769 13 C 4.035292 2.888580 4.880697 1.401383 2.498485 14 C 2.846617 3.006439 5.880150 2.437949 3.846398 15 C 3.718258 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226187 7.166575 2.939954 4.253719 17 C 1.715735 6.330051 9.535971 4.994580 5.905693 18 C 2.544208 6.351225 8.793631 4.094433 5.323418 19 C 8.192198 11.590952 12.288605 8.010118 9.161442 20 C 3.984200 7.639256 9.498604 4.775619 6.034162 21 C 4.702320 8.726745 10.852337 6.096157 7.023278 22 C 6.076496 9.955769 11.653973 6.985386 7.936016 23 C 6.767347 10.230079 11.244397 6.794672 7.990470 24 C 6.296803 9.323631 9.942860 5.638587 7.133629 25 C 4.981335 8.001720 9.000082 4.499729 6.108582 26 C 5.261456 2.376907 3.625450 2.355149 3.032574 27 C 6.423561 3.626473 2.347800 2.643857 3.670731 28 C 7.592376 4.081050 1.341955 4.029754 4.695445 29 C 7.833946 3.618052 2.350530 4.942725 5.176541 30 C 6.917091 2.344368 3.608288 4.794485 4.743182 31 C 5.596691 1.356071 4.067210 3.683607 3.709826 32 H 7.954244 6.967472 6.899085 4.785029 3.122804 33 H 6.805566 3.486265 4.993076 4.257193 2.137746 34 H 4.132650 4.786502 5.737790 0.975652 3.188617 35 H 2.838790 2.285958 6.226517 3.355553 4.123819 36 H 2.450926 7.239288 10.615438 6.058719 6.829349 37 H 4.426881 8.731030 11.375549 6.594088 7.267449 38 H 6.775037 10.816690 12.700897 8.005870 8.782149 39 H 7.122246 9.768153 9.788128 5.827927 7.466724 40 H 4.922780 7.383832 7.992981 3.651912 5.615156 41 H 6.564184 4.514709 2.591989 2.242774 3.770297 42 H 8.867640 4.506202 2.593014 5.986458 6.146326 43 H 7.354615 2.554322 4.508660 5.764023 5.476167 44 H 4.164258 2.314250 6.132169 3.359784 2.074627 45 H 3.481067 3.835666 6.773968 2.735910 2.038921 46 H 4.215635 4.653043 5.478086 2.613221 5.170098 47 H 3.470110 4.394507 6.577955 3.936960 5.960059 48 H 4.611239 3.475405 4.884448 3.350816 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409227 6.406680 0.000000 9 N 9.158981 11.224377 7.634765 0.000000 10 C 1.321493 1.358091 5.699118 9.908469 0.000000 11 C 2.204736 1.319930 5.655046 11.321350 2.084722 12 C 2.427756 3.601762 3.378377 10.062883 3.467303 13 C 3.305713 4.411514 2.978564 10.030045 4.294136 14 C 4.601692 5.898797 2.479988 10.056640 5.722396 15 C 5.736608 6.932298 3.173262 10.363429 6.779839 16 C 4.681178 6.415652 1.303872 8.895479 5.954644 17 C 5.979685 8.013019 2.306443 7.761695 7.296489 18 C 5.196126 7.335224 1.378391 6.864398 6.497908 19 C 8.220329 10.347284 6.488971 1.162684 9.055961 20 C 5.585060 7.826879 2.462587 5.394847 6.797313 21 C 6.485808 8.745924 3.731872 4.832666 7.653222 22 C 7.216265 9.466071 4.877215 3.510044 8.270819 23 C 7.159054 9.356872 5.091051 2.592507 8.116432 24 C 6.348280 8.498303 4.251783 3.513082 7.307355 25 C 5.511383 7.695796 2.870742 4.835946 6.608337 26 C 4.061639 4.396073 4.436534 11.371213 4.692271 27 C 4.445002 4.492911 5.196916 11.546151 4.820957 28 C 5.540762 5.088463 6.546516 12.862531 5.686701 29 C 6.233791 5.569512 7.218166 13.948932 6.370588 30 C 5.967474 5.487214 6.696536 13.814748 6.273230 31 C 4.950138 4.922766 5.370148 12.591629 5.485167 32 H 2.100013 2.149920 6.310278 9.592553 1.081600 33 H 3.233526 2.147043 6.159793 12.272564 3.144870 34 H 3.195952 4.960910 1.948207 8.181641 4.320585 35 H 5.083253 6.149408 3.323127 10.952243 6.148008 36 H 6.845847 8.901758 3.349730 7.715257 8.146534 37 H 6.841693 9.064088 4.071606 5.636332 8.036604 38 H 8.041049 10.273440 5.836188 3.489287 9.063468 39 H 6.622302 8.649564 4.892468 3.495359 7.458258 40 H 5.113769 7.185645 2.522731 5.651199 6.187075 41 H 4.224860 4.530431 4.941353 10.740957 4.604356 42 H 7.184543 6.300244 8.291610 14.951852 7.201562 43 H 6.762868 6.169261 7.455342 14.724581 7.046096 44 H 3.255139 3.966813 4.099977 10.999758 4.117016 45 H 2.502610 4.183025 2.764912 9.243822 3.735766 46 H 5.630408 6.945454 2.992418 9.638414 6.652177 47 H 6.629854 7.923925 3.467616 10.533753 7.737187 48 H 6.094500 6.953716 4.181362 11.328548 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787681 4.820748 3.915364 4.675152 18 C 6.660401 4.388096 4.276857 3.672041 4.348345 19 C 10.358214 8.983886 8.944998 8.925040 9.262442 20 C 7.370180 5.371398 5.292237 4.935458 5.478746 21 C 8.355595 6.411042 6.535316 6.147791 6.770606 22 C 9.234032 7.494112 7.604129 7.346401 7.885143 23 C 9.239085 7.691984 7.643405 7.547166 7.933259 24 C 8.355118 6.849546 6.613107 6.601600 6.869262 25 C 7.379586 5.649120 5.356458 5.239249 5.559519 26 C 3.316247 2.517184 1.524913 2.537657 2.999824 27 C 3.716686 3.582794 2.533334 3.623907 3.667928 28 C 4.391817 4.724888 3.809145 4.772100 4.662103 29 C 4.720389 5.084929 4.352898 5.125936 5.100764 30 C 4.405547 4.397898 3.851229 4.424037 4.641589 31 C 3.710738 3.113916 2.564684 3.126540 3.619526 32 H 3.128936 4.453168 5.221417 6.623570 7.629432 33 H 1.081168 2.865433 3.577862 4.880650 5.914853 34 H 4.332846 2.645476 1.924004 2.496188 3.096269 35 H 4.931215 2.743124 2.169647 1.093842 2.155545 36 H 8.126039 5.746072 5.880037 4.951644 5.674306 37 H 8.595642 6.557733 6.822873 6.312835 7.049859 38 H 10.069714 8.353894 8.565204 8.278065 8.865379 39 H 8.606315 7.310195 6.957034 7.078428 7.210498 40 H 6.832212 5.163107 4.640635 4.613832 4.784988 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553784 6.132876 5.436723 6.177140 6.065360 43 H 5.064008 5.079078 4.700319 5.098262 5.354080 44 H 2.736725 1.091636 2.188440 2.824575 4.233867 45 H 3.304695 1.091569 2.178221 2.725677 4.171983 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875676 7.243430 6.564561 10.553811 7.385977 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217198 7.969606 12.752487 9.104712 31 C 4.530558 6.854907 6.616139 11.508988 7.774888 32 H 6.732520 7.881477 6.995819 8.833206 7.082003 33 H 5.738237 7.638294 7.222409 11.280782 8.078423 34 H 2.456340 4.208231 3.193650 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744605 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791644 6.922745 42 H 7.643647 10.057945 9.637376 13.955937 10.631109 43 H 6.516695 8.774818 8.669027 13.644165 9.878811 44 H 3.395138 5.153342 5.022537 9.905038 6.144474 45 H 2.546479 3.916763 3.536376 8.150705 4.488628 46 H 2.767613 4.804088 4.193184 8.574664 5.087831 47 H 2.691685 4.484099 4.393338 9.424732 5.576524 48 H 3.436137 5.708158 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051080 7.944783 6.731787 27 C 8.715126 9.626720 9.389012 8.169873 7.082039 28 C 10.098534 11.010784 10.749380 9.508557 8.444394 29 C 10.856255 11.868238 11.733485 10.547295 9.401781 30 C 10.335013 11.446571 11.474317 10.382480 9.148621 31 C 8.979813 10.114769 10.203112 9.163163 7.898203 32 H 7.841763 8.290643 8.035573 7.286153 6.779576 33 H 9.094806 10.055927 10.113143 9.207999 8.153804 34 H 5.126613 6.019089 5.867300 4.751588 3.563657 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269417 9.066388 8.697491 7.426880 6.440317 42 H 11.933850 12.934972 12.771600 11.564915 10.440993 43 H 11.062533 12.226331 12.337346 11.291466 10.024940 44 H 7.106620 8.266934 8.584629 7.808211 6.570909 45 H 5.425547 6.531663 6.839301 6.122517 4.929097 46 H 6.445980 7.431447 7.308689 6.148405 4.918913 47 H 6.776869 7.930190 8.081763 7.112739 5.802155 48 H 7.834088 8.936217 8.936425 7.821869 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668385 5.665716 6.508001 7.280122 7.282962 33 H 3.139215 3.621660 4.036801 4.063074 3.627592 34 H 3.197134 3.610215 4.995922 5.879096 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302249 8.319305 9.606203 10.030533 9.211744 37 H 8.342858 9.153807 10.523848 11.167536 10.521940 38 H 10.066848 10.649170 12.035348 12.863316 12.395614 39 H 8.171939 8.212982 9.498144 10.629544 10.606142 40 H 5.914453 6.148827 7.488510 8.494851 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976086 4.913803 4.970041 4.038905 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323272 3.655702 4.738558 5.443714 5.226127 47 H 4.009957 4.730031 5.643923 5.965034 5.411113 48 H 2.667391 3.193272 3.931823 4.240543 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528030 0.000000 33 H 3.133145 4.160086 0.000000 34 H 4.437306 4.951193 4.913311 0.000000 35 H 2.828817 7.122951 4.811882 3.496323 0.000000 36 H 7.851825 8.679518 8.565687 5.249566 5.203898 37 H 9.143880 8.289855 9.273530 5.652605 6.815303 38 H 11.048033 9.038279 10.897389 7.041280 8.943654 39 H 9.463354 7.351807 9.479928 5.038556 8.087418 40 H 7.142120 6.430618 7.563415 2.781934 5.629959 41 H 3.369128 5.308142 4.159718 3.167091 4.521331 42 H 3.390762 8.069708 4.830278 6.932727 6.061383 43 H 2.135737 8.075726 4.155189 6.558952 4.571773 44 H 2.797209 5.152398 2.705774 3.635796 2.575764 45 H 4.102275 4.582242 3.800278 2.549822 3.015039 46 H 4.249168 7.395452 6.230514 2.672549 3.062344 47 H 4.431904 8.581359 6.845219 3.908529 2.517634 48 H 3.069278 7.893229 5.738727 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819050 10.110458 7.368340 5.462804 42 H 11.093415 12.250835 13.935289 11.606034 9.513841 43 H 9.719740 11.165986 13.144022 11.567579 9.251577 44 H 6.045225 7.113519 9.073826 8.325099 6.128002 45 H 4.822874 5.519133 7.348661 6.698208 4.618239 46 H 5.815422 6.883758 8.458289 6.373312 4.036046 47 H 5.374426 6.967101 8.861973 7.529172 5.141313 48 H 6.704221 8.114519 9.926684 8.087034 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460163 5.969721 4.518990 0.000000 45 H 4.568345 7.196538 6.079202 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768274 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818294 48 H 3.557225 5.138041 4.550295 4.421020 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820321334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000014 -0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3104 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2358 1320. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 -0.000000984 -0.000000724 2 9 0.000000061 -0.000000222 -0.000000131 3 9 0.000000959 0.000001255 0.000000544 4 8 0.000000319 0.000000268 0.000000259 5 7 -0.000000814 0.000000051 0.000000746 6 7 -0.000000744 0.000000483 0.000000402 7 7 -0.000000498 0.000000647 0.000001293 8 7 0.000000065 -0.000000334 -0.000000454 9 7 -0.000000337 -0.000000056 0.000000087 10 6 -0.000000661 0.000000832 0.000001019 11 6 -0.000000741 0.000000279 0.000000800 12 6 -0.000000291 0.000000049 0.000000100 13 6 -0.000000005 -0.000000019 0.000000016 14 6 0.000000279 -0.000000153 -0.000000456 15 6 0.000000710 -0.000000124 -0.000000564 16 6 0.000000170 -0.000000491 -0.000000397 17 6 -0.000000329 -0.000000986 -0.000000718 18 6 -0.000000103 -0.000000582 -0.000000426 19 6 -0.000000267 -0.000000197 0.000000034 20 6 -0.000000199 -0.000000511 -0.000000294 21 6 -0.000000460 -0.000000768 -0.000000357 22 6 -0.000000565 -0.000000636 -0.000000277 23 6 -0.000000180 -0.000000322 -0.000000058 24 6 0.000000098 -0.000000043 -0.000000009 25 6 0.000000046 -0.000000095 -0.000000231 26 6 0.000000232 0.000000345 0.000000043 27 6 0.000000557 0.000000684 0.000000296 28 6 0.000000744 0.000000913 0.000000358 29 6 0.000000665 0.000000743 0.000000247 30 6 0.000000373 0.000000392 0.000000117 31 6 0.000000181 0.000000179 0.000000021 32 1 -0.000000992 0.000000777 0.000001207 33 1 -0.000000631 0.000000471 0.000000613 34 1 0.000000198 0.000000157 0.000000076 35 1 0.000000175 -0.000000421 -0.000000473 36 1 -0.000000386 -0.000001227 -0.000000863 37 1 -0.000000614 -0.000001072 -0.000000532 38 1 -0.000000699 -0.000000857 -0.000000322 39 1 0.000000234 0.000000264 0.000000083 40 1 0.000000296 0.000000069 -0.000000121 41 1 0.000000584 0.000000831 0.000000353 42 1 0.000000795 0.000000937 0.000000320 43 1 0.000000348 0.000000250 0.000000010 44 1 -0.000000554 -0.000000215 0.000000067 45 1 -0.000000553 -0.000000284 0.000000068 46 1 0.000000904 0.000000055 -0.000000442 47 1 0.000000893 -0.000000356 -0.000000821 48 1 0.000000913 0.000000020 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000056 Search for a local minimum. Step number 181 out of a maximum of 270 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 181 DE= 8.19D-12 DEPred=-1.82D-11 R=-4.50D-01 Trust test=-4.50D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.85301185D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004056 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.072587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975956 6.687830 2 9 0 -2.023073 10.801315 2.789516 3 9 0 2.366671 9.389046 -0.064361 4 8 0 1.086725 8.436990 4.451641 5 7 0 1.114477 11.198071 5.101790 6 7 0 2.091496 10.926224 5.993004 7 7 0 2.730221 12.591027 4.598080 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758085 4.204135 11.986496 10 6 0 3.034047 11.786217 5.648974 11 6 0 1.514412 12.187872 4.279505 12 6 0 -0.113712 10.439113 5.102062 13 6 0 -0.055712 9.197586 4.168440 14 6 0 -1.347736 8.334940 4.370522 15 6 0 -1.352044 7.106944 3.450612 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180351 7.281623 8.048476 18 6 0 -0.859631 7.036327 7.770412 19 6 0 2.978136 4.688875 11.273377 20 6 0 0.127338 6.443668 8.683990 21 6 0 -0.105091 6.381583 10.065752 22 6 0 0.823495 5.805735 10.917167 23 6 0 2.016634 5.283171 10.397749 24 6 0 2.264244 5.348907 9.020070 25 6 0 1.326479 5.924128 8.176602 26 6 0 0.056267 9.652057 2.717138 27 6 0 1.174308 9.306642 1.956441 28 6 0 1.280401 9.737404 0.642396 29 6 0 0.304990 10.513589 0.034949 30 6 0 -0.814917 10.866136 0.781477 31 6 0 -0.918334 10.434431 2.093903 32 1 0 3.973747 11.838070 6.182016 33 1 0 0.894742 12.578356 3.484234 34 1 0 0.938635 8.021952 5.322106 35 1 0 -2.212219 8.961763 4.133342 36 1 0 -2.730404 7.073614 8.954849 37 1 0 -1.012246 6.804124 10.485757 38 1 0 0.637290 5.764826 11.985026 39 1 0 3.188332 4.946644 8.618766 40 1 0 1.513949 5.969550 7.109693 41 1 0 1.956501 8.704824 2.401812 42 1 0 0.423438 10.832038 -0.994596 43 1 0 -1.610090 11.470839 0.359341 44 1 0 -0.937204 11.094423 4.812063 45 1 0 -0.271818 10.114799 6.132279 46 1 0 -0.462542 6.499244 3.630762 47 1 0 -2.238543 6.494191 3.634459 48 1 0 -1.357622 7.412365 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789463 0.000000 5 N 5.432462 3.917684 5.615130 2.836730 0.000000 6 N 5.892390 5.216092 6.255423 3.095424 1.350085 7 N 7.619864 5.391454 5.667734 4.469737 2.191958 8 N 2.556675 5.269119 7.423805 2.780960 4.364278 9 N 9.351799 12.709407 13.192517 9.045842 10.163807 10 C 7.179459 5.892452 6.231695 4.054996 2.080883 11 C 6.601106 4.081226 5.237266 3.779109 1.347518 12 C 4.085590 3.020715 5.826395 2.423344 1.443769 13 C 4.035303 2.888578 4.880698 1.401383 2.498485 14 C 2.846616 3.006437 5.880149 2.437950 3.846397 15 C 3.718240 3.812572 5.602845 2.952741 5.054448 16 C 1.739513 4.226187 7.166574 2.939954 4.253718 17 C 1.715735 6.330058 9.535973 4.994585 5.905711 18 C 2.544209 6.351225 8.793634 4.094435 5.323416 19 C 8.192200 11.590941 12.288604 8.010111 9.161405 20 C 3.984201 7.639252 9.498606 4.775618 6.034148 21 C 4.702319 8.726758 10.852356 6.096176 7.023306 22 C 6.076496 9.955776 11.653990 6.985400 7.936030 23 C 6.767349 10.230071 11.244398 6.794667 7.990438 24 C 6.296806 9.323607 9.942842 5.638559 7.133555 25 C 4.981338 8.001697 9.000063 4.499699 6.108510 26 C 5.261463 2.376907 3.625450 2.355150 3.032579 27 C 6.423565 3.626473 2.347800 2.643859 3.670736 28 C 7.592379 4.081050 1.341955 4.029756 4.695453 29 C 7.833950 3.618052 2.350530 4.942726 5.176550 30 C 6.917097 2.344368 3.608288 4.794486 4.743189 31 C 5.596700 1.356071 4.067210 3.683608 3.709832 32 H 7.954262 6.967479 6.899104 4.785022 3.122805 33 H 6.805600 3.486280 4.993075 4.257187 2.137746 34 H 4.132657 4.786501 5.737793 0.975652 3.188604 35 H 2.838792 2.285957 6.226517 3.355553 4.123818 36 H 2.450924 7.239296 10.615440 6.058725 6.829372 37 H 4.426879 8.731061 11.375583 6.594124 7.267518 38 H 6.775036 10.816707 12.700924 8.005894 8.782186 39 H 7.122250 9.768116 9.788093 5.827881 7.466615 40 H 4.922786 7.383793 7.992943 3.651851 5.615041 41 H 6.564187 4.514709 2.591989 2.242776 3.770301 42 H 8.867643 4.506202 2.593014 5.986460 6.146335 43 H 7.354621 2.554323 4.508660 5.764024 5.476175 44 H 4.164297 2.314243 6.132163 3.359784 2.074628 45 H 3.481093 3.835656 6.773972 2.735914 2.038921 46 H 4.215619 4.653039 5.478078 2.613222 5.170096 47 H 3.470081 4.394505 6.577952 3.936961 5.960058 48 H 4.611223 3.475401 4.884447 3.350822 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409204 6.406661 0.000000 9 N 9.158927 11.224311 7.634765 0.000000 10 C 1.321493 1.358091 5.699095 9.908399 0.000000 11 C 2.204736 1.319930 5.655032 11.321300 2.084722 12 C 2.427756 3.601762 3.378370 10.062862 3.467303 13 C 3.305712 4.411514 2.978561 10.030035 4.294136 14 C 4.601687 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363447 6.779837 16 C 4.681172 6.415651 1.303872 8.895480 5.954639 17 C 5.979696 8.013035 2.306442 7.761698 7.296501 18 C 5.196117 7.335218 1.378391 6.864399 6.497898 19 C 8.220279 10.347225 6.488971 1.162684 9.055898 20 C 5.585037 7.826857 2.462587 5.394848 6.797286 21 C 6.485834 8.745950 3.731878 4.832666 7.653246 22 C 7.216275 9.466080 4.877219 3.510044 8.270826 23 C 7.159010 9.356823 5.091051 2.592507 8.116378 24 C 6.348184 8.498202 4.251780 3.513082 7.307246 25 C 5.511291 7.695705 2.870737 4.835946 6.608236 26 C 4.061645 4.396080 4.436532 11.371205 4.692278 27 C 4.445011 4.492917 5.196916 11.546146 4.820967 28 C 5.540774 5.088475 6.546516 12.862527 5.686716 29 C 6.233802 5.569529 7.218165 13.948927 6.370605 30 C 5.967483 5.487231 6.696534 13.814740 6.273245 31 C 4.950144 4.922780 5.370145 12.591620 5.485177 32 H 2.100013 2.149920 6.310251 9.592469 1.081600 33 H 3.233525 2.147043 6.159784 12.272521 3.144871 34 H 3.195934 4.960892 1.948206 8.181633 4.320565 35 H 5.083249 6.149411 3.323126 10.952241 6.148007 36 H 6.845864 8.901781 3.349730 7.715263 8.146553 37 H 6.841765 9.064163 4.071615 5.636331 8.036678 38 H 8.041087 10.273479 5.836193 3.489287 9.063506 39 H 6.622165 8.649416 4.892462 3.495360 7.458098 40 H 5.113626 7.185505 2.522721 5.651199 6.186922 41 H 4.224868 4.530432 4.941353 10.740954 4.604362 42 H 7.184556 6.300263 8.291609 14.951847 7.201580 43 H 6.762877 6.169281 7.455339 14.724572 7.046112 44 H 3.255140 3.966814 4.099975 10.999741 4.117017 45 H 2.502611 4.183026 2.764902 9.243805 3.735768 46 H 5.630404 6.945449 2.992433 9.638439 6.652172 47 H 6.629849 7.923925 3.467626 10.533776 7.737184 48 H 6.094501 6.953720 4.181371 11.328568 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206087 4.787702 4.820756 3.915364 4.675142 18 C 6.660400 4.388102 4.276860 3.672043 4.348348 19 C 10.358170 8.983868 8.944990 8.925042 9.262460 20 C 7.370165 5.371395 5.292236 4.935460 5.478754 21 C 8.355623 6.411072 6.535335 6.147798 6.770607 22 C 9.234045 7.494131 7.604142 7.346407 7.885148 23 C 9.239049 7.691970 7.643399 7.547168 7.933274 24 C 8.355037 6.849500 6.613081 6.601598 6.869286 25 C 7.379510 5.649074 5.356431 5.239245 5.559543 26 C 3.316253 2.517183 1.524913 2.537656 2.999821 27 C 3.716690 3.582795 2.533334 3.623906 3.667925 28 C 4.391824 4.724888 3.809145 4.772099 4.662099 29 C 4.720400 5.084928 4.352898 5.125935 5.100760 30 C 4.405560 4.397896 3.851229 4.424035 4.641585 31 C 3.710749 3.113914 2.564684 3.126538 3.619522 32 H 3.128936 4.453168 5.221416 6.623565 7.629428 33 H 1.081168 2.865434 3.577863 4.880655 5.914857 34 H 4.332831 2.645472 1.924004 2.496191 3.096279 35 H 4.931219 2.743121 2.169646 1.093842 2.155545 36 H 8.126065 5.746096 5.880046 4.951643 5.674294 37 H 8.595713 6.557794 6.822910 6.312848 7.049852 38 H 10.069752 8.353930 8.565227 8.278073 8.865379 39 H 8.606195 7.310125 6.956993 7.078422 7.210529 40 H 6.832092 5.163027 4.640584 4.613824 4.785024 41 H 3.981557 3.819017 2.722645 3.864016 3.820952 42 H 5.553796 6.132875 5.436723 6.177138 6.065356 43 H 5.064023 5.079075 4.700319 5.098260 5.354075 44 H 2.736725 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725672 4.171980 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880575 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314054 6.775111 27 C 4.875677 7.243433 6.564564 10.553807 7.385978 28 C 6.130566 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872798 8.217202 7.969607 12.752480 9.104711 31 C 4.530559 6.854913 6.616140 11.508980 7.774887 32 H 6.732512 7.881485 6.995805 8.833130 7.081971 33 H 5.738244 7.638317 7.222412 11.280744 8.078413 34 H 2.456343 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791642 6.922747 42 H 7.643646 10.057948 9.637378 13.955934 10.631109 43 H 6.516695 8.774823 8.669028 13.644157 9.878809 44 H 3.395148 5.153371 5.022548 9.905024 6.144476 45 H 2.546480 3.916785 3.536382 8.150690 4.488626 46 H 2.767613 4.804079 4.193190 8.574687 5.087844 47 H 2.691683 4.484081 4.393338 9.424753 5.576532 48 H 3.436137 5.708148 5.405112 10.243408 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045133 9.089736 9.051076 7.944760 6.731763 27 C 8.715145 9.626735 9.389009 8.169852 7.082017 28 C 10.098552 11.010799 10.749378 9.508537 8.444374 29 C 10.856272 11.868252 11.733482 10.547275 9.401761 30 C 10.335029 11.446583 11.474312 10.382459 9.148600 31 C 8.979828 10.114781 10.203106 9.163141 7.898180 32 H 7.841784 8.290646 8.035508 7.286027 6.779463 33 H 9.094836 10.055942 10.113112 9.207928 8.153739 34 H 5.126631 6.019101 5.867294 4.751562 3.563627 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269437 9.066405 8.697490 7.426859 6.440296 42 H 11.933867 12.934986 12.771598 11.564896 10.440974 43 H 11.062547 12.226341 12.337341 11.291445 10.024919 44 H 7.106654 8.266957 8.584619 7.808172 6.570871 45 H 5.425580 6.531685 6.839289 6.122473 4.929051 46 H 6.445984 7.431456 7.308711 6.148437 4.918945 47 H 6.776860 7.930188 8.081781 7.112775 5.802191 48 H 7.834091 8.936223 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668393 5.665727 6.508018 7.280141 7.282978 33 H 3.139220 3.621659 4.036803 4.063082 3.627606 34 H 3.197135 3.610218 4.995925 5.879098 5.637521 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302255 8.319309 9.606206 10.030536 9.211749 37 H 8.342893 9.153842 10.523882 11.167570 10.521973 38 H 10.066871 10.649195 12.035374 12.863340 12.395635 39 H 8.171901 8.212944 9.498109 10.629509 10.606106 40 H 5.914408 6.148783 7.488470 8.494814 8.333455 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405769 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976081 4.913796 4.970034 4.038897 45 H 3.461929 4.492440 5.717571 6.137521 5.430519 46 H 3.323266 3.655696 4.738551 5.443707 5.226120 47 H 4.009955 4.730029 5.643920 5.965031 5.411110 48 H 2.667389 3.193272 3.931821 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528041 0.000000 33 H 3.133157 4.160087 0.000000 34 H 4.437306 4.951172 4.913300 0.000000 35 H 2.828816 7.122948 4.811891 3.496325 0.000000 36 H 7.851832 8.679532 8.565716 5.249572 5.203898 37 H 9.143913 8.289929 9.273601 5.652639 6.815314 38 H 11.048054 9.038317 10.897428 7.041301 8.943660 39 H 9.463317 7.351625 9.479821 5.038514 8.087408 40 H 7.142080 6.430452 7.563311 2.781870 5.629949 41 H 3.369128 5.308150 4.159713 3.167094 4.521332 42 H 3.390762 8.069730 4.830286 6.932730 6.061382 43 H 2.135737 8.075743 4.155205 6.558953 4.571772 44 H 2.797202 5.152400 2.705774 3.635794 2.575765 45 H 4.102270 4.582244 3.800278 2.549821 3.015029 46 H 4.249162 7.395446 6.230513 2.672561 3.062344 47 H 4.431902 8.581354 6.845225 3.908537 2.517635 48 H 3.069274 7.893231 5.738732 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220111 8.819086 10.110485 7.368301 5.462757 42 H 11.093418 12.250868 13.935313 11.606000 9.513805 43 H 9.719745 11.166016 13.144042 11.567544 9.251542 44 H 6.045258 7.113585 9.073866 8.325037 6.127934 45 H 4.822899 5.519200 7.348701 6.698141 4.618159 46 H 5.815410 6.883754 8.458293 6.373354 4.036093 47 H 5.374404 6.967076 8.861961 7.529223 5.141370 48 H 6.704209 8.114516 9.926687 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969713 4.518982 0.000000 45 H 4.568350 7.196537 6.079196 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400704 47 H 4.899460 6.879767 5.990690 4.923654 4.818290 48 H 3.557227 5.138036 4.550289 4.421017 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822558554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000015 -0.000015 0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 856 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 -0.000000964 -0.000000814 2 9 -0.000000057 -0.000000171 -0.000000221 3 9 0.000000932 0.000001288 0.000000551 4 8 0.000000137 0.000000388 0.000000019 5 7 -0.000000313 0.000000446 0.000000315 6 7 -0.000000643 0.000000206 0.000001040 7 7 -0.000001147 0.000000763 0.000000832 8 7 0.000000061 -0.000000354 -0.000000197 9 7 -0.000000292 -0.000000116 0.000000136 10 6 -0.000001029 0.000000413 0.000001025 11 6 -0.000000535 0.000000646 0.000000722 12 6 -0.000000497 -0.000000175 0.000000258 13 6 0.000000227 0.000000197 0.000000010 14 6 0.000000270 -0.000000366 -0.000000296 15 6 0.000000826 -0.000000132 -0.000000539 16 6 -0.000000014 -0.000000482 -0.000000546 17 6 -0.000000140 -0.000000965 -0.000000682 18 6 -0.000000142 -0.000000656 -0.000000487 19 6 -0.000000295 -0.000000155 0.000000002 20 6 -0.000000136 -0.000000496 -0.000000382 21 6 -0.000000427 -0.000000736 -0.000000445 22 6 -0.000000402 -0.000000656 -0.000000278 23 6 -0.000000317 -0.000000243 -0.000000159 24 6 -0.000000049 -0.000000016 -0.000000089 25 6 0.000000073 -0.000000185 -0.000000074 26 6 0.000000380 0.000000286 0.000000163 27 6 0.000000527 0.000000710 0.000000277 28 6 0.000000685 0.000000898 0.000000381 29 6 0.000000640 0.000000768 0.000000301 30 6 0.000000446 0.000000365 0.000000059 31 6 0.000000304 0.000000157 -0.000000008 32 1 -0.000000922 0.000000790 0.000001250 33 1 -0.000000510 0.000000353 0.000000766 34 1 0.000000098 0.000000178 0.000000031 35 1 0.000000168 -0.000000447 -0.000000470 36 1 -0.000000371 -0.000001246 -0.000000828 37 1 -0.000000655 -0.000000994 -0.000000513 38 1 -0.000000690 -0.000000829 -0.000000322 39 1 0.000000184 0.000000234 0.000000109 40 1 0.000000255 0.000000039 -0.000000101 41 1 0.000000608 0.000000817 0.000000378 42 1 0.000000785 0.000000919 0.000000366 43 1 0.000000354 0.000000238 0.000000004 44 1 -0.000000420 -0.000000221 0.000000127 45 1 -0.000000500 -0.000000197 0.000000129 46 1 0.000000845 0.000000072 -0.000000461 47 1 0.000000857 -0.000000384 -0.000000827 48 1 0.000000909 0.000000016 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000061 Search for a local minimum. Step number 182 out of a maximum of 270 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 182 DE= -1.36D-12 DEPred=-2.07D-11 R= 6.58D-02 Trust test= 6.58D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.72413641D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004360 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.406174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975981 6.687839 2 9 0 -2.023078 10.801299 2.789506 3 9 0 2.366694 9.389066 -0.064346 4 8 0 1.086732 8.437001 4.451648 5 7 0 1.114456 11.198089 5.101788 6 7 0 2.091481 10.926257 5.993000 7 7 0 2.730178 12.591068 4.598072 8 7 0 -0.482869 7.381282 6.490169 9 7 0 3.758066 4.204082 11.986487 10 6 0 3.034018 11.786262 5.648967 11 6 0 1.514374 12.187895 4.279501 12 6 0 -0.113723 10.439114 5.102065 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334931 4.370520 15 6 0 -1.352020 7.106931 3.450615 16 6 0 -1.466688 7.890380 5.802418 17 6 0 -2.180337 7.281649 8.048486 18 6 0 -0.859624 7.036331 7.770414 19 6 0 2.978122 4.688834 11.273370 20 6 0 0.127341 6.443663 8.683989 21 6 0 -0.105056 6.381640 10.065759 22 6 0 0.823524 5.805780 10.917173 23 6 0 2.016626 5.283143 10.397744 24 6 0 2.264205 5.348817 9.020057 25 6 0 1.326446 5.924050 8.176591 26 6 0 0.056272 9.652059 2.717141 27 6 0 1.174321 9.306653 1.956450 28 6 0 1.280417 9.737415 0.642406 29 6 0 0.305003 10.513591 0.034953 30 6 0 -0.814912 10.866128 0.781474 31 6 0 -0.918332 10.434424 2.093900 32 1 0 3.973719 11.838130 6.182005 33 1 0 0.894697 12.578368 3.484230 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212215 8.961744 4.133333 36 1 0 -2.730386 7.073652 8.954864 37 1 0 -1.012181 6.804242 10.485769 38 1 0 0.637344 5.764920 11.985038 39 1 0 3.188265 4.946495 8.618745 40 1 0 1.513891 5.969426 7.109675 41 1 0 1.956516 8.704842 2.401826 42 1 0 0.423453 10.832040 -0.994592 43 1 0 -1.610088 11.470824 0.359333 44 1 0 -0.937224 11.094413 4.812068 45 1 0 -0.271820 10.114799 6.132282 46 1 0 -0.462515 6.499238 3.630773 47 1 0 -2.238515 6.494173 3.634456 48 1 0 -1.357592 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789460 0.000000 5 N 5.432434 3.917680 5.615122 2.836734 0.000000 6 N 5.892370 5.216090 6.255409 3.095430 1.350085 7 N 7.619835 5.391440 5.667722 4.469746 2.191957 8 N 2.556675 5.269124 7.423805 2.780964 4.364294 9 N 9.351796 12.709420 13.192519 9.045851 10.163852 10 C 7.179436 5.892444 6.231678 4.055003 2.080882 11 C 6.601074 4.081213 5.237261 3.779116 1.347518 12 C 4.085560 3.020719 5.826394 2.423343 1.443769 13 C 4.035291 2.888580 4.880697 1.401383 2.498485 14 C 2.846617 3.006439 5.880150 2.437949 3.846398 15 C 3.718259 3.812576 5.602849 2.952738 5.054448 16 C 1.739512 4.226187 7.166575 2.939954 4.253719 17 C 1.715735 6.330050 9.535971 4.994580 5.905692 18 C 2.544208 6.351225 8.793631 4.094433 5.323418 19 C 8.192198 11.590953 12.288605 8.010118 9.161445 20 C 3.984200 7.639256 9.498604 4.775619 6.034163 21 C 4.702320 8.726744 10.852336 6.096155 7.023276 22 C 6.076496 9.955768 11.653972 6.985385 7.936015 23 C 6.767346 10.230080 11.244397 6.794673 7.990472 24 C 6.296802 9.323633 9.942861 5.638589 7.133634 25 C 4.981334 8.001722 9.000083 4.499731 6.108587 26 C 5.261455 2.376907 3.625450 2.355149 3.032573 27 C 6.423561 3.626473 2.347800 2.643857 3.670730 28 C 7.592376 4.081050 1.341955 4.029754 4.695444 29 C 7.833946 3.618052 2.350530 4.942725 5.176540 30 C 6.917090 2.344368 3.608288 4.794485 4.743181 31 C 5.596691 1.356071 4.067210 3.683607 3.709825 32 H 7.954243 6.967471 6.899083 4.785030 3.122804 33 H 6.805563 3.486263 4.993077 4.257194 2.137746 34 H 4.132649 4.786503 5.737789 0.975652 3.188618 35 H 2.838790 2.285958 6.226517 3.355553 4.123819 36 H 2.450926 7.239287 10.615438 6.058718 6.829348 37 H 4.426881 8.731028 11.375546 6.594085 7.267444 38 H 6.775037 10.816689 12.700895 8.005868 8.782146 39 H 7.122245 9.768156 9.788130 5.827930 7.466733 40 H 4.922780 7.383835 7.992984 3.651917 5.615165 41 H 6.564183 4.514709 2.591989 2.242774 3.770297 42 H 8.867640 4.506202 2.593014 5.986458 6.146326 43 H 7.354614 2.554322 4.508660 5.764023 5.476166 44 H 4.164255 2.314250 6.132169 3.359784 2.074627 45 H 3.481066 3.835667 6.773968 2.735910 2.038921 46 H 4.215636 4.653044 5.478086 2.613221 5.170098 47 H 3.470113 4.394507 6.577955 3.936960 5.960059 48 H 4.611240 3.475406 4.884449 3.350816 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409229 6.406682 0.000000 9 N 9.158986 11.224383 7.634765 0.000000 10 C 1.321493 1.358091 5.699120 9.908474 0.000000 11 C 2.204736 1.319930 5.655047 11.321354 2.084722 12 C 2.427756 3.601762 3.378378 10.062884 3.467302 13 C 3.305713 4.411514 2.978565 10.030045 4.294136 14 C 4.601693 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932298 3.173261 10.363427 6.779839 16 C 4.681179 6.415652 1.303872 8.895479 5.954645 17 C 5.979684 8.013017 2.306443 7.761695 7.296488 18 C 5.196127 7.335225 1.378391 6.864398 6.497910 19 C 8.220333 10.347289 6.488971 1.162684 9.055966 20 C 5.585062 7.826881 2.462587 5.394847 6.797315 21 C 6.485806 8.745922 3.731872 4.832666 7.653220 22 C 7.216264 9.466070 4.877215 3.510044 8.270819 23 C 7.159058 9.356876 5.091051 2.592507 8.116436 24 C 6.348287 8.498311 4.251783 3.513082 7.307364 25 C 5.511390 7.695804 2.870743 4.835946 6.608345 26 C 4.061639 4.396072 4.436535 11.371213 4.692270 27 C 4.445001 4.492910 5.196916 11.546151 4.820956 28 C 5.540761 5.088461 6.546516 12.862531 5.686699 29 C 6.233789 5.569510 7.218166 13.948933 6.370586 30 C 5.967473 5.487212 6.696537 13.814749 6.273228 31 C 4.950137 4.922765 5.370148 12.591630 5.485165 32 H 2.100013 2.149920 6.310280 9.592559 1.081600 33 H 3.233526 2.147043 6.159794 12.272567 3.144870 34 H 3.195953 4.960912 1.948207 8.181641 4.320586 35 H 5.083254 6.149408 3.323128 10.952243 6.148008 36 H 6.845846 8.901757 3.349730 7.715256 8.146533 37 H 6.841688 9.064082 4.071605 5.636332 8.036598 38 H 8.041046 10.273437 5.836187 3.489287 9.063465 39 H 6.622313 8.649575 4.892468 3.495359 7.458270 40 H 5.113780 7.185656 2.522732 5.651199 6.187087 41 H 4.224859 4.530430 4.941353 10.740957 4.604355 42 H 7.184541 6.300241 8.291610 14.951852 7.201559 43 H 6.762867 6.169259 7.455342 14.724582 7.046094 44 H 3.255139 3.966813 4.099976 10.999759 4.117016 45 H 2.502610 4.183025 2.764912 9.243823 3.735766 46 H 5.630409 6.945454 2.992417 9.638413 6.652178 47 H 6.629854 7.923925 3.467615 10.533751 7.737187 48 H 6.094500 6.953716 4.181361 11.328547 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787680 4.820747 3.915364 4.675153 18 C 6.660401 4.388096 4.276857 3.672041 4.348345 19 C 10.358218 8.983887 8.944998 8.925040 9.262441 20 C 7.370181 5.371398 5.292237 4.935458 5.478745 21 C 8.355593 6.411040 6.535315 6.147791 6.770606 22 C 9.234032 7.494110 7.604128 7.346400 7.885142 23 C 9.239088 7.691985 7.643406 7.547166 7.933258 24 C 8.355125 6.849549 6.613109 6.601601 6.869260 25 C 7.379592 5.649124 5.356460 5.239249 5.559518 26 C 3.316247 2.517184 1.524913 2.537657 2.999824 27 C 3.716686 3.582794 2.533334 3.623907 3.667928 28 C 4.391816 4.724888 3.809145 4.772100 4.662103 29 C 4.720388 5.084929 4.352898 5.125936 5.100765 30 C 4.405545 4.397898 3.851229 4.424037 4.641590 31 C 3.710737 3.113916 2.564685 3.126540 3.619526 32 H 3.128935 4.453168 5.221417 6.623570 7.629432 33 H 1.081168 2.865433 3.577861 4.880649 5.914853 34 H 4.332847 2.645477 1.924004 2.496187 3.096268 35 H 4.931214 2.743124 2.169647 1.093842 2.155545 36 H 8.126037 5.746070 5.880036 4.951644 5.674307 37 H 8.595636 6.557728 6.822870 6.312834 7.049859 38 H 10.069711 8.353891 8.565202 8.278064 8.865379 39 H 8.606325 7.310200 6.957037 7.078428 7.210495 40 H 6.832221 5.163113 4.640639 4.613832 4.784985 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553783 6.132876 5.436723 6.177140 6.065361 43 H 5.064007 5.079078 4.700319 5.098262 5.354080 44 H 2.736725 1.091636 2.188440 2.824575 4.233867 45 H 3.304695 1.091569 2.178221 2.725677 4.171983 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714995 3.515428 2.173403 1.093227 48 H 5.880571 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979242 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875676 7.243429 6.564561 10.553812 7.385977 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991056 8.560669 12.937364 9.560424 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616139 11.508989 7.774888 32 H 6.732521 7.881477 6.995821 8.833212 7.082006 33 H 5.738237 7.638292 7.222408 11.280785 8.078424 34 H 2.456340 4.208230 3.193650 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143095 6.287791 9.791644 6.922745 42 H 7.643647 10.057945 9.637376 13.955938 10.631109 43 H 6.516695 8.774818 8.669027 13.644165 9.878811 44 H 3.395137 5.153339 5.022535 9.905039 6.144473 45 H 2.546480 3.916761 3.536376 8.150706 4.488628 46 H 2.767613 4.804089 4.193184 8.574662 5.087830 47 H 2.691686 4.484101 4.393338 9.424730 5.576523 48 H 3.436137 5.708158 5.405109 10.243389 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045113 9.089722 9.051081 7.944785 6.731789 27 C 8.715124 9.626718 9.389012 8.169875 7.082040 28 C 10.098532 11.010783 10.749380 9.508558 8.444396 29 C 10.856254 11.868237 11.733485 10.547297 9.401782 30 C 10.335012 11.446570 11.474317 10.382482 9.148623 31 C 8.979811 10.114769 10.203112 9.163165 7.898204 32 H 7.841762 8.290644 8.035579 7.286162 6.779585 33 H 9.094804 10.055925 10.113145 9.208004 8.153809 34 H 5.126612 6.019088 5.867300 4.751590 3.563659 35 H 6.803730 8.074422 8.405834 7.547957 6.172329 36 H 2.933484 4.253049 5.274651 5.284434 4.287795 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269415 9.066387 8.697491 7.426881 6.440319 42 H 11.933849 12.934971 12.771600 11.564917 10.440994 43 H 11.062532 12.226330 12.337347 11.291468 10.024941 44 H 7.106617 8.266932 8.584629 7.808213 6.570911 45 H 5.425544 6.531661 6.839302 6.122520 4.929100 46 H 6.445980 7.431447 7.308688 6.148402 4.918911 47 H 6.776870 7.930191 8.081761 7.112736 5.802152 48 H 7.834088 8.936216 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665715 6.507999 7.280120 7.282960 33 H 3.139214 3.621660 4.036801 4.063073 3.627591 34 H 3.197134 3.610215 4.995922 5.879096 5.637519 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302248 8.319304 9.606203 10.030533 9.211743 37 H 8.342855 9.153804 10.523845 11.167534 10.521938 38 H 10.066846 10.649168 12.035346 12.863315 12.395612 39 H 8.171942 8.212985 9.498147 10.629547 10.606144 40 H 5.914456 6.148831 7.488513 8.494854 8.333495 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730594 3.976086 4.913803 4.970042 4.038906 45 H 3.461930 4.492437 5.717569 6.137523 5.430524 46 H 3.323272 3.655703 4.738558 5.443715 5.226128 47 H 4.009957 4.730031 5.643923 5.965034 5.411113 48 H 2.667391 3.193272 3.931824 4.240543 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528029 0.000000 33 H 3.133144 4.160086 0.000000 34 H 4.437306 4.951195 4.913312 0.000000 35 H 2.828817 7.122951 4.811881 3.496323 0.000000 36 H 7.851825 8.679517 8.565685 5.249565 5.203898 37 H 9.143878 8.289850 9.273525 5.652603 6.815302 38 H 11.048031 9.038277 10.897386 7.041279 8.943653 39 H 9.463356 7.351821 9.479936 5.038559 8.087418 40 H 7.142123 6.430631 7.563423 2.781938 5.629960 41 H 3.369128 5.308141 4.159719 3.167091 4.521331 42 H 3.390762 8.069706 4.830277 6.932727 6.061383 43 H 2.135737 8.075724 4.155187 6.558952 4.571773 44 H 2.797210 5.152398 2.705773 3.635796 2.575764 45 H 4.102276 4.582242 3.800278 2.549822 3.015040 46 H 4.249169 7.395452 6.230515 2.672547 3.062344 47 H 4.431904 8.581360 6.845219 3.908528 2.517634 48 H 3.069278 7.893228 5.738726 3.764914 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757933 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819047 10.110456 7.368343 5.462808 42 H 11.093415 12.250832 13.935287 11.606036 9.513843 43 H 9.719739 11.165983 13.144021 11.567581 9.251580 44 H 6.045222 7.113513 9.073822 8.325104 6.128006 45 H 4.822872 5.519128 7.348658 6.698213 4.618244 46 H 5.815423 6.883759 8.458289 6.373309 4.036042 47 H 5.374428 6.967103 8.861974 7.529169 5.141309 48 H 6.704222 8.114519 9.926684 8.087032 5.700428 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460163 5.969722 4.518991 0.000000 45 H 4.568344 7.196539 6.079202 1.773519 0.000000 46 H 3.496671 6.399383 6.061015 4.768274 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818294 48 H 3.557225 5.138041 4.550295 4.421020 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820220801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000016 0.000016 -0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1111 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3110 755. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 -0.000000984 -0.000000718 2 9 0.000000074 -0.000000228 -0.000000121 3 9 0.000000963 0.000001251 0.000000542 4 8 0.000000337 0.000000255 0.000000285 5 7 -0.000000869 0.000000021 0.000000776 6 7 -0.000000749 0.000000512 0.000000346 7 7 -0.000000449 0.000000639 0.000001335 8 7 0.000000061 -0.000000335 -0.000000477 9 7 -0.000000344 -0.000000049 0.000000080 10 6 -0.000000613 0.000000867 0.000001024 11 6 -0.000000758 0.000000244 0.000000804 12 6 -0.000000281 0.000000064 0.000000083 13 6 -0.000000024 -0.000000031 0.000000015 14 6 0.000000279 -0.000000137 -0.000000468 15 6 0.000000700 -0.000000124 -0.000000568 16 6 0.000000187 -0.000000488 -0.000000378 17 6 -0.000000345 -0.000000988 -0.000000723 18 6 -0.000000101 -0.000000569 -0.000000429 19 6 -0.000000255 -0.000000206 0.000000045 20 6 -0.000000205 -0.000000511 -0.000000289 21 6 -0.000000461 -0.000000773 -0.000000339 22 6 -0.000000579 -0.000000633 -0.000000275 23 6 -0.000000177 -0.000000324 -0.000000049 24 6 0.000000110 -0.000000046 -0.000000007 25 6 0.000000050 -0.000000091 -0.000000247 26 6 0.000000208 0.000000354 0.000000032 27 6 0.000000561 0.000000683 0.000000295 28 6 0.000000741 0.000000920 0.000000354 29 6 0.000000665 0.000000741 0.000000245 30 6 0.000000373 0.000000391 0.000000121 31 6 0.000000172 0.000000179 0.000000020 32 1 -0.000000995 0.000000777 0.000001204 33 1 -0.000000639 0.000000478 0.000000605 34 1 0.000000210 0.000000152 0.000000086 35 1 0.000000174 -0.000000418 -0.000000474 36 1 -0.000000389 -0.000001227 -0.000000864 37 1 -0.000000612 -0.000001077 -0.000000534 38 1 -0.000000699 -0.000000859 -0.000000325 39 1 0.000000239 0.000000266 0.000000081 40 1 0.000000299 0.000000072 -0.000000123 41 1 0.000000584 0.000000831 0.000000351 42 1 0.000000796 0.000000938 0.000000319 43 1 0.000000349 0.000000250 0.000000011 44 1 -0.000000565 -0.000000215 0.000000060 45 1 -0.000000558 -0.000000292 0.000000062 46 1 0.000000908 0.000000054 -0.000000441 47 1 0.000000896 -0.000000354 -0.000000821 48 1 0.000000913 0.000000020 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001335 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000067 Search for a local minimum. Step number 183 out of a maximum of 270 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 183 DE= 1.55D-11 DEPred=-2.41D-11 R=-6.43D-01 Trust test=-6.43D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.68187416D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004659 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 -0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.762030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975954 6.687830 2 9 0 -2.023072 10.801316 2.789517 3 9 0 2.366670 9.389044 -0.064363 4 8 0 1.086725 8.436989 4.451641 5 7 0 1.114479 11.198070 5.101790 6 7 0 2.091497 10.926222 5.993005 7 7 0 2.730224 12.591025 4.598081 8 7 0 -0.482873 7.381295 6.490173 9 7 0 3.758087 4.204139 11.986497 10 6 0 3.034049 11.786214 5.648975 11 6 0 1.514414 12.187870 4.279506 12 6 0 -0.113712 10.439113 5.102062 13 6 0 -0.055713 9.197586 4.168440 14 6 0 -1.347737 8.334941 4.370522 15 6 0 -1.352046 7.106945 3.450612 16 6 0 -1.466695 7.890385 5.802419 17 6 0 -2.180352 7.281621 8.048475 18 6 0 -0.859632 7.036327 7.770412 19 6 0 2.978137 4.688878 11.273377 20 6 0 0.127337 6.443669 8.683990 21 6 0 -0.105093 6.381579 10.065751 22 6 0 0.823493 5.805731 10.917167 23 6 0 2.016634 5.283173 10.397749 24 6 0 2.264246 5.348913 9.020071 25 6 0 1.326481 5.924133 8.176603 26 6 0 0.056266 9.652057 2.717138 27 6 0 1.174307 9.306641 1.956440 28 6 0 1.280400 9.737403 0.642395 29 6 0 0.304989 10.513589 0.034949 30 6 0 -0.814917 10.866136 0.781478 31 6 0 -0.918334 10.434432 2.093903 32 1 0 3.973749 11.838066 6.182017 33 1 0 0.894746 12.578355 3.484234 34 1 0 0.938635 8.021952 5.322106 35 1 0 -2.212219 8.961764 4.133342 36 1 0 -2.730405 7.073612 8.954848 37 1 0 -1.012251 6.804116 10.485756 38 1 0 0.637286 5.764819 11.985025 39 1 0 3.188337 4.946654 8.618768 40 1 0 1.513953 5.969559 7.109694 41 1 0 1.956500 8.704823 2.401811 42 1 0 0.423436 10.832038 -0.994596 43 1 0 -1.610090 11.470840 0.359342 44 1 0 -0.937202 11.094424 4.812062 45 1 0 -0.271818 10.114800 6.132278 46 1 0 -0.462544 6.499245 3.630762 47 1 0 -2.238544 6.494192 3.634459 48 1 0 -1.357624 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647766 4.245414 4.789463 0.000000 5 N 5.432464 3.917684 5.615131 2.836729 0.000000 6 N 5.892391 5.216092 6.255424 3.095424 1.350085 7 N 7.619866 5.391455 5.667736 4.469736 2.191958 8 N 2.556675 5.269119 7.423805 2.780960 4.364276 9 N 9.351799 12.709406 13.192517 9.045842 10.163805 10 C 7.179460 5.892453 6.231697 4.054995 2.080883 11 C 6.601108 4.081227 5.237266 3.779108 1.347518 12 C 4.085592 3.020714 5.826395 2.423344 1.443769 13 C 4.035304 2.888578 4.880698 1.401383 2.498485 14 C 2.846616 3.006437 5.880149 2.437950 3.846397 15 C 3.718239 3.812572 5.602845 2.952741 5.054448 16 C 1.739513 4.226187 7.166574 2.939954 4.253718 17 C 1.715735 6.330058 9.535973 4.994586 5.905712 18 C 2.544209 6.351225 8.793634 4.094435 5.323416 19 C 8.192200 11.590940 12.288605 8.010110 9.161402 20 C 3.984201 7.639252 9.498606 4.775618 6.034147 21 C 4.702319 8.726759 10.852358 6.096177 7.023308 22 C 6.076496 9.955777 11.653991 6.985401 7.936031 23 C 6.767349 10.230070 11.244398 6.794666 7.990436 24 C 6.296807 9.323605 9.942841 5.638557 7.133549 25 C 4.981338 8.001695 9.000062 4.499697 6.108505 26 C 5.261464 2.376907 3.625450 2.355150 3.032579 27 C 6.423565 3.626473 2.347800 2.643859 3.670737 28 C 7.592379 4.081050 1.341955 4.029756 4.695453 29 C 7.833950 3.618052 2.350530 4.942727 5.176550 30 C 6.917097 2.344368 3.608288 4.794486 4.743190 31 C 5.596700 1.356071 4.067210 3.683608 3.709832 32 H 7.954263 6.967480 6.899107 4.785022 3.122805 33 H 6.805603 3.486282 4.993075 4.257187 2.137746 34 H 4.132657 4.786501 5.737793 0.975652 3.188603 35 H 2.838792 2.285956 6.226517 3.355553 4.123818 36 H 2.450924 7.239296 10.615440 6.058725 6.829373 37 H 4.426879 8.731063 11.375586 6.594127 7.267523 38 H 6.775036 10.816709 12.700926 8.005896 8.782189 39 H 7.122250 9.768113 9.788091 5.827878 7.466607 40 H 4.922787 7.383790 7.992940 3.651846 5.615032 41 H 6.564187 4.514709 2.591989 2.242777 3.770302 42 H 8.867643 4.506202 2.593014 5.986460 6.146336 43 H 7.354622 2.554323 4.508660 5.764024 5.476176 44 H 4.164300 2.314242 6.132162 3.359784 2.074628 45 H 3.481095 3.835655 6.773972 2.735914 2.038921 46 H 4.215617 4.653038 5.478078 2.613223 5.170096 47 H 3.470079 4.394505 6.577952 3.936961 5.960058 48 H 4.611221 3.475400 4.884447 3.350822 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409202 6.406659 0.000000 9 N 9.158923 11.224306 7.634765 0.000000 10 C 1.321493 1.358091 5.699093 9.908394 0.000000 11 C 2.204736 1.319930 5.655030 11.321296 2.084722 12 C 2.427757 3.601762 3.378369 10.062861 3.467303 13 C 3.305712 4.411514 2.978561 10.030035 4.294136 14 C 4.601687 5.898796 2.479990 10.056641 5.722392 15 C 5.736605 6.932297 3.173273 10.363448 6.779837 16 C 4.681171 6.415651 1.303872 8.895480 5.954639 17 C 5.979697 8.013036 2.306442 7.761698 7.296501 18 C 5.196116 7.335218 1.378391 6.864400 6.497897 19 C 8.220275 10.347220 6.488971 1.162684 9.055893 20 C 5.585035 7.826855 2.462587 5.394848 6.797284 21 C 6.485835 8.745951 3.731878 4.832666 7.653248 22 C 7.216276 9.466080 4.877219 3.510044 8.270826 23 C 7.159007 9.356819 5.091052 2.592507 8.116374 24 C 6.348177 8.498195 4.251779 3.513082 7.307238 25 C 5.511284 7.695698 2.870737 4.835946 6.608228 26 C 4.061645 4.396081 4.436532 11.371205 4.692279 27 C 4.445012 4.492918 5.196916 11.546146 4.820968 28 C 5.540775 5.088476 6.546516 12.862526 5.686717 29 C 6.233804 5.569531 7.218165 13.948926 6.370607 30 C 5.967484 5.487233 6.696534 13.814740 6.273246 31 C 4.950145 4.922781 5.370145 12.591619 5.485179 32 H 2.100013 2.149920 6.310249 9.592463 1.081600 33 H 3.233525 2.147043 6.159783 12.272518 3.144871 34 H 3.195932 4.960890 1.948206 8.181632 4.320564 35 H 5.083249 6.149411 3.323126 10.952241 6.148007 36 H 6.845865 8.901783 3.349730 7.715263 8.146554 37 H 6.841770 9.064168 4.071616 5.636331 8.036683 38 H 8.041090 10.273482 5.836193 3.489287 9.063509 39 H 6.622154 8.649405 4.892462 3.495360 7.458086 40 H 5.113616 7.185494 2.522721 5.651199 6.186911 41 H 4.224869 4.530432 4.941353 10.740954 4.604363 42 H 7.184557 6.300265 8.291609 14.951847 7.201583 43 H 6.762878 6.169283 7.455339 14.724571 7.046113 44 H 3.255140 3.966815 4.099975 10.999740 4.117018 45 H 2.502611 4.183026 2.764901 9.243804 3.735768 46 H 5.630404 6.945449 2.992434 9.638441 6.652172 47 H 6.629848 7.923925 3.467627 10.533777 7.737183 48 H 6.094501 6.953720 4.181372 11.328569 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566627 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523794 1.504031 2.481515 17 C 7.206089 4.787704 4.820756 3.915364 4.675141 18 C 6.660400 4.388102 4.276860 3.672043 4.348348 19 C 10.358166 8.983867 8.944989 8.925042 9.262461 20 C 7.370164 5.371395 5.292236 4.935460 5.478755 21 C 8.355625 6.411074 6.535336 6.147799 6.770607 22 C 9.234046 7.494132 7.604143 7.346407 7.885148 23 C 9.239046 7.691969 7.643399 7.547168 7.933275 24 C 8.355031 6.849497 6.613080 6.601598 6.869288 25 C 7.379505 5.649071 5.356429 5.239245 5.559545 26 C 3.316254 2.517183 1.524913 2.537656 2.999821 27 C 3.716690 3.582795 2.533334 3.623906 3.667925 28 C 4.391825 4.724888 3.809145 4.772099 4.662099 29 C 4.720402 5.084928 4.352898 5.125935 5.100760 30 C 4.405561 4.397896 3.851229 4.424035 4.641585 31 C 3.710750 3.113913 2.564684 3.126538 3.619522 32 H 3.128936 4.453168 5.221416 6.623565 7.629428 33 H 1.081168 2.865434 3.577863 4.880655 5.914857 34 H 4.332830 2.645472 1.924004 2.496191 3.096280 35 H 4.931219 2.743121 2.169646 1.093842 2.155545 36 H 8.126067 5.746098 5.880047 4.951643 5.674293 37 H 8.595719 6.557799 6.822913 6.312849 7.049852 38 H 10.069755 8.353933 8.565229 8.278074 8.865379 39 H 8.606186 7.310120 6.956990 7.078421 7.210532 40 H 6.832083 5.163021 4.640580 4.613823 4.785026 41 H 3.981557 3.819018 2.722645 3.864016 3.820952 42 H 5.553797 6.132875 5.436723 6.177138 6.065355 43 H 5.064025 5.079075 4.700319 5.098260 5.354075 44 H 2.736725 1.091636 2.188440 2.824579 4.233868 45 H 3.304696 1.091569 2.178220 2.725671 4.171980 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849727 4.714994 3.515427 2.173403 1.093227 48 H 5.880575 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543671 4.943057 3.763991 2.454114 2.424421 25 C 4.159895 3.762588 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314053 6.775111 27 C 4.875677 7.243434 6.564564 10.553807 7.385978 28 C 6.130566 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872798 8.217202 7.969607 12.752480 9.104711 31 C 4.530559 6.854913 6.616140 11.508980 7.774887 32 H 6.732511 7.881485 6.995803 8.833124 7.081968 33 H 5.738244 7.638319 7.222412 11.280741 8.078413 34 H 2.456343 4.208237 3.193653 7.119450 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729525 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791642 6.922747 42 H 7.643646 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774823 8.669028 13.644156 9.878809 44 H 3.395149 5.153373 5.022550 9.905024 6.144477 45 H 2.546480 3.916786 3.536383 8.150689 4.488626 46 H 2.767613 4.804078 4.193190 8.574689 5.087845 47 H 2.691682 4.484080 4.393338 9.424755 5.576532 48 H 3.436137 5.708148 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045134 9.089737 9.051076 7.944758 6.731762 27 C 8.715146 9.626736 9.389009 8.169851 7.082015 28 C 10.098554 11.010801 10.749378 9.508536 8.444373 29 C 10.856274 11.868253 11.733482 10.547274 9.401760 30 C 10.335030 11.446584 11.474312 10.382457 9.148599 31 C 8.979830 10.114781 10.203105 9.163139 7.898179 32 H 7.841785 8.290646 8.035503 7.286018 6.779454 33 H 9.094838 10.055943 10.113110 9.207923 8.153735 34 H 5.126632 6.019102 5.867294 4.751560 3.563624 35 H 6.803735 8.074426 8.405833 7.547950 6.172322 36 H 2.933475 4.253046 5.274658 5.284447 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269439 9.066406 8.697490 7.426858 6.440294 42 H 11.933868 12.934987 12.771598 11.564895 10.440973 43 H 11.062549 12.226342 12.337340 11.291444 10.024918 44 H 7.106657 8.266959 8.584619 7.808169 6.570868 45 H 5.425583 6.531687 6.839289 6.122470 4.929048 46 H 6.445984 7.431457 7.308712 6.148439 4.918947 47 H 6.776859 7.930188 8.081782 7.112778 5.802193 48 H 7.834091 8.936224 8.936442 7.821894 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668394 5.665729 6.508020 7.280143 7.282980 33 H 3.139220 3.621659 4.036803 4.063082 3.627607 34 H 3.197136 3.610218 4.995925 5.879098 5.637521 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302256 8.319309 9.606207 10.030537 9.211749 37 H 8.342896 9.153845 10.523885 11.167572 10.521975 38 H 10.066873 10.649197 12.035376 12.863342 12.395637 39 H 8.171898 8.212942 9.498106 10.629507 10.606104 40 H 5.914405 6.148780 7.488468 8.494811 8.333452 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405769 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730588 3.976081 4.913796 4.970033 4.038896 45 H 3.461929 4.492440 5.717571 6.137521 5.430518 46 H 3.323266 3.655695 4.738550 5.443706 5.226120 47 H 4.009955 4.730029 5.643919 5.965030 5.411110 48 H 2.667389 3.193272 3.931821 4.240538 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528043 0.000000 33 H 3.133159 4.160087 0.000000 34 H 4.437306 4.951171 4.913299 0.000000 35 H 2.828816 7.122948 4.811892 3.496325 0.000000 36 H 7.851833 8.679533 8.565719 5.249573 5.203898 37 H 9.143916 8.289934 9.273606 5.652641 6.815315 38 H 11.048055 9.038319 10.897431 7.041303 8.943660 39 H 9.463314 7.351611 9.479813 5.038511 8.087407 40 H 7.142077 6.430440 7.563304 2.781866 5.629948 41 H 3.369128 5.308151 4.159713 3.167095 4.521332 42 H 3.390762 8.069733 4.830287 6.932730 6.061382 43 H 2.135737 8.075745 4.155207 6.558953 4.571772 44 H 2.797201 5.152400 2.705774 3.635794 2.575766 45 H 4.102270 4.582244 3.800278 2.549821 3.015028 46 H 4.249162 7.395445 6.230513 2.672562 3.062344 47 H 4.431902 8.581353 6.845225 3.908538 2.517635 48 H 3.069273 7.893231 5.738732 3.764927 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298286 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819089 10.110487 7.368298 5.462754 42 H 11.093418 12.250870 13.935315 11.605998 9.513803 43 H 9.719745 11.166019 13.144044 11.567542 9.251540 44 H 6.045261 7.113590 9.073869 8.325032 6.127929 45 H 4.822901 5.519205 7.348704 6.698137 4.618153 46 H 5.815409 6.883754 8.458293 6.373357 4.036097 47 H 5.374402 6.967074 8.861960 7.529226 5.141375 48 H 6.704208 8.114516 9.926688 8.087066 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460159 5.969712 4.518981 0.000000 45 H 4.568350 7.196537 6.079195 1.773519 0.000000 46 H 3.496666 6.399374 6.061007 4.768275 4.400704 47 H 4.899460 6.879767 5.990690 4.923654 4.818289 48 H 3.557227 5.138036 4.550288 4.421017 4.732996 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822587695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000017 -0.000017 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3143 2925. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2874 34. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000964 -0.000000820 2 9 -0.000000072 -0.000000165 -0.000000232 3 9 0.000000928 0.000001292 0.000000554 4 8 0.000000117 0.000000401 -0.000000008 5 7 -0.000000255 0.000000478 0.000000282 6 7 -0.000000639 0.000000176 0.000001101 7 7 -0.000001200 0.000000773 0.000000787 8 7 0.000000063 -0.000000352 -0.000000174 9 7 -0.000000286 -0.000000122 0.000000142 10 6 -0.000001078 0.000000375 0.000001019 11 6 -0.000000517 0.000000682 0.000000718 12 6 -0.000000509 -0.000000191 0.000000276 13 6 0.000000246 0.000000212 0.000000011 14 6 0.000000270 -0.000000383 -0.000000283 15 6 0.000000836 -0.000000132 -0.000000535 16 6 -0.000000029 -0.000000487 -0.000000564 17 6 -0.000000125 -0.000000963 -0.000000677 18 6 -0.000000145 -0.000000667 -0.000000489 19 6 -0.000000303 -0.000000148 -0.000000005 20 6 -0.000000130 -0.000000496 -0.000000386 21 6 -0.000000426 -0.000000732 -0.000000460 22 6 -0.000000388 -0.000000659 -0.000000280 23 6 -0.000000323 -0.000000239 -0.000000167 24 6 -0.000000062 -0.000000014 -0.000000092 25 6 0.000000071 -0.000000190 -0.000000059 26 6 0.000000404 0.000000277 0.000000176 27 6 0.000000522 0.000000712 0.000000277 28 6 0.000000686 0.000000892 0.000000384 29 6 0.000000639 0.000000770 0.000000304 30 6 0.000000448 0.000000364 0.000000054 31 6 0.000000315 0.000000157 -0.000000009 32 1 -0.000000918 0.000000790 0.000001253 33 1 -0.000000501 0.000000345 0.000000775 34 1 0.000000086 0.000000182 0.000000022 35 1 0.000000168 -0.000000449 -0.000000470 36 1 -0.000000369 -0.000001246 -0.000000826 37 1 -0.000000657 -0.000000988 -0.000000512 38 1 -0.000000690 -0.000000827 -0.000000320 39 1 0.000000179 0.000000232 0.000000111 40 1 0.000000252 0.000000037 -0.000000099 41 1 0.000000610 0.000000817 0.000000380 42 1 0.000000784 0.000000918 0.000000369 43 1 0.000000353 0.000000238 0.000000003 44 1 -0.000000407 -0.000000221 0.000000134 45 1 -0.000000495 -0.000000188 0.000000135 46 1 0.000000841 0.000000073 -0.000000463 47 1 0.000000854 -0.000000386 -0.000000827 48 1 0.000000908 0.000000016 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001292 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000073 Search for a local minimum. Step number 184 out of a maximum of 270 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 184 DE= -5.82D-11 DEPred=-2.76D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.86129945D-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= 2.47670429D-03 Quartic linear search produced a step of -0.13966. Iteration 1 RMS(Cart)= 0.00000538 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 -0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 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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=-5.707046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975959 6.687833 2 9 0 -2.023075 10.801312 2.789511 3 9 0 2.366678 9.389048 -0.064356 4 8 0 1.086723 8.436989 4.451641 5 7 0 1.114475 11.198071 5.101791 6 7 0 2.091493 10.926224 5.993006 7 7 0 2.730218 12.591027 4.598080 8 7 0 -0.482873 7.381293 6.490172 9 7 0 3.758086 4.204131 11.986493 10 6 0 3.034044 11.786216 5.648976 11 6 0 1.514409 12.187871 4.279506 12 6 0 -0.113715 10.439112 5.102062 13 6 0 -0.055714 9.197586 4.168440 14 6 0 -1.347738 8.334939 4.370522 15 6 0 -1.352048 7.106944 3.450611 16 6 0 -1.466695 7.890383 5.802419 17 6 0 -2.180349 7.281628 8.048479 18 6 0 -0.859630 7.036329 7.770413 19 6 0 2.978137 4.688873 11.273374 20 6 0 0.127339 6.443670 8.683990 21 6 0 -0.105088 6.381584 10.065752 22 6 0 0.823498 5.805736 10.917166 23 6 0 2.016635 5.283170 10.397747 24 6 0 2.264244 5.348906 9.020068 25 6 0 1.326479 5.924128 8.176601 26 6 0 0.056267 9.652056 2.717139 27 6 0 1.174310 9.306643 1.956444 28 6 0 1.280405 9.737405 0.642399 29 6 0 0.304995 10.513589 0.034950 30 6 0 -0.814914 10.866134 0.781476 31 6 0 -0.918334 10.434429 2.093901 32 1 0 3.973743 11.838070 6.182018 33 1 0 0.894740 12.578354 3.484234 34 1 0 0.938633 8.021951 5.322106 35 1 0 -2.212220 8.961763 4.133343 36 1 0 -2.730400 7.073623 8.954854 37 1 0 -1.012243 6.804127 10.485757 38 1 0 0.637294 5.764827 11.985025 39 1 0 3.188331 4.946640 8.618763 40 1 0 1.513948 5.969549 7.109691 41 1 0 1.956503 8.704826 2.401816 42 1 0 0.423444 10.832038 -0.994595 43 1 0 -1.610087 11.470836 0.359338 44 1 0 -0.937205 11.094423 4.812062 45 1 0 -0.271822 10.114800 6.132279 46 1 0 -0.462545 6.499244 3.630758 47 1 0 -2.238545 6.494190 3.634460 48 1 0 -1.357629 7.412366 2.401442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716594 5.423004 0.000000 4 O 4.647764 4.245415 4.789460 0.000000 5 N 5.432458 3.917687 5.615127 2.836730 0.000000 6 N 5.892385 5.216095 6.255419 3.095425 1.350085 7 N 7.619860 5.391456 5.667728 4.469737 2.191957 8 N 2.556675 5.269121 7.423804 2.780960 4.364277 9 N 9.351799 12.709410 13.192511 9.045842 10.163808 10 C 7.179454 5.892455 6.231689 4.054995 2.080882 11 C 6.601102 4.081228 5.237261 3.779108 1.347518 12 C 4.085587 3.020718 5.826393 2.423344 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880151 2.437949 3.846397 15 C 3.718242 3.812570 5.602849 2.952742 5.054448 16 C 1.739513 4.226190 7.166575 2.939953 4.253718 17 C 1.715735 6.330059 9.535972 4.994583 5.905705 18 C 2.544209 6.351227 8.793632 4.094434 5.323413 19 C 8.192200 11.590943 12.288599 8.010110 9.161405 20 C 3.984201 7.639254 9.498602 4.775617 6.034146 21 C 4.702319 8.726760 10.852352 6.096174 7.023303 22 C 6.076495 9.955779 11.653985 6.985399 7.936028 23 C 6.767349 10.230073 11.244392 6.794666 7.990437 24 C 6.296806 9.323609 9.942837 5.638558 7.133554 25 C 4.981338 8.001698 9.000059 4.499698 6.108509 26 C 5.261464 2.376907 3.625450 2.355149 3.032578 27 C 6.423565 3.626473 2.347800 2.643857 3.670734 28 C 7.592380 4.081050 1.341955 4.029754 4.695450 29 C 7.833952 3.618052 2.350530 4.942725 5.176548 30 C 6.917099 2.344368 3.608288 4.794485 4.743190 31 C 5.596701 1.356071 4.067210 3.683607 3.709833 32 H 7.954257 6.967481 6.899098 4.785022 3.122804 33 H 6.805597 3.486282 4.993071 4.257187 2.137746 34 H 4.132655 4.786502 5.737791 0.975652 3.188604 35 H 2.838792 2.285958 6.226521 3.355552 4.123817 36 H 2.450924 7.239297 10.615439 6.058723 6.829365 37 H 4.426879 8.731064 11.375580 6.594123 7.267514 38 H 6.775035 10.816710 12.700919 8.005892 8.782184 39 H 7.122249 9.768117 9.788088 5.827881 7.466616 40 H 4.922786 7.383794 7.992939 3.651850 5.615040 41 H 6.564186 4.514709 2.591989 2.242774 3.770298 42 H 8.867646 4.506202 2.593014 5.986458 6.146334 43 H 7.354624 2.554323 4.508660 5.764023 5.476176 44 H 4.164295 2.314247 6.132161 3.359784 2.074627 45 H 3.481089 3.835659 6.773971 2.735916 2.038921 46 H 4.215622 4.653035 5.478078 2.613223 5.170096 47 H 3.470083 4.394504 6.577957 3.936961 5.960058 48 H 4.611223 3.475395 4.884455 3.350825 5.266378 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409203 6.406660 0.000000 9 N 9.158927 11.224312 7.634765 0.000000 10 C 1.321493 1.358091 5.699093 9.908399 0.000000 11 C 2.204736 1.319930 5.655031 11.321300 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467303 13 C 3.305712 4.411513 2.978561 10.030035 4.294135 14 C 4.601687 5.898795 2.479990 10.056641 5.722392 15 C 5.736606 6.932297 3.173273 10.363448 6.779838 16 C 4.681170 6.415650 1.303872 8.895480 5.954638 17 C 5.979689 8.013029 2.306442 7.761698 7.296493 18 C 5.196113 7.335214 1.378391 6.864399 6.497893 19 C 8.220278 10.347224 6.488971 1.162684 9.055897 20 C 5.585032 7.826853 2.462587 5.394848 6.797282 21 C 6.485829 8.745946 3.731878 4.832666 7.653241 22 C 7.216271 9.466076 4.877219 3.510044 8.270822 23 C 7.159008 9.356821 5.091051 2.592507 8.116375 24 C 6.348183 8.498201 4.251779 3.513082 7.307245 25 C 5.511289 7.695702 2.870737 4.835946 6.608233 26 C 4.061645 4.396078 4.436532 11.371204 4.692277 27 C 4.445009 4.492914 5.196914 11.546142 4.820963 28 C 5.540771 5.088470 6.546515 12.862522 5.686711 29 C 6.233801 5.569526 7.218165 13.948924 6.370602 30 C 5.967484 5.487230 6.696535 13.814739 6.273244 31 C 4.950145 4.922779 5.370146 12.591620 5.485177 32 H 2.100013 2.149920 6.310250 9.592469 1.081600 33 H 3.233526 2.147043 6.159783 12.272521 3.144870 34 H 3.195934 4.960891 1.948204 8.181633 4.320565 35 H 5.083247 6.149409 3.323126 10.952241 6.148005 36 H 6.845855 8.901773 3.349730 7.715262 8.146544 37 H 6.841760 9.064158 4.071616 5.636331 8.036672 38 H 8.041083 10.273475 5.836193 3.489287 9.063501 39 H 6.622166 8.649417 4.892462 3.495360 7.458099 40 H 5.113626 7.185504 2.522721 5.651199 6.186921 41 H 4.224864 4.530427 4.941351 10.740949 4.604357 42 H 7.184554 6.300259 8.291609 14.951843 7.201577 43 H 6.762878 6.169280 7.455340 14.724572 7.046111 44 H 3.255140 3.966813 4.099976 10.999743 4.117016 45 H 2.502611 4.183026 2.764903 9.243808 3.735768 46 H 5.630406 6.945449 2.992436 9.638442 6.652173 47 H 6.629849 7.923925 3.467626 10.533775 7.737183 48 H 6.094504 6.953721 4.181373 11.328570 6.997416 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447444 2.969356 2.523793 1.504031 2.481516 17 C 7.206082 4.787698 4.820754 3.915364 4.675145 18 C 6.660397 4.388100 4.276859 3.672043 4.348350 19 C 10.358169 8.983868 8.944989 8.925042 9.262461 20 C 7.370162 5.371394 5.292235 4.935459 5.478756 21 C 8.355620 6.411070 6.535334 6.147798 6.770608 22 C 9.234043 7.494130 7.604141 7.346407 7.885149 23 C 9.239047 7.691970 7.643399 7.547168 7.933276 24 C 8.355037 6.849501 6.613081 6.601598 6.869288 25 C 7.379509 5.649073 5.356430 5.239245 5.559545 26 C 3.316252 2.517183 1.524913 2.537657 2.999822 27 C 3.716687 3.582794 2.533334 3.623908 3.667928 28 C 4.391821 4.724887 3.809145 4.772101 4.662102 29 C 4.720398 5.084928 4.352898 5.125937 5.100761 30 C 4.405559 4.397897 3.851229 4.424037 4.641585 31 C 3.710749 3.113915 2.564684 3.126539 3.619521 32 H 3.128936 4.453168 5.221416 6.623565 7.629429 33 H 1.081168 2.865433 3.577862 4.880654 5.914856 34 H 4.332831 2.645472 1.924003 2.496191 3.096280 35 H 4.931217 2.743119 2.169646 1.093842 2.155545 36 H 8.126058 5.746091 5.880044 4.951643 5.674297 37 H 8.595710 6.557792 6.822909 6.312848 7.049854 38 H 10.069750 8.353929 8.565226 8.278073 8.865381 39 H 8.606195 7.310126 6.956993 7.078422 7.210530 40 H 6.832092 5.163027 4.640584 4.613823 4.785025 41 H 3.981554 3.819015 2.722644 3.864017 3.820956 42 H 5.553793 6.132875 5.436723 6.177140 6.065357 43 H 5.064023 5.079077 4.700319 5.098262 5.354074 44 H 2.736724 1.091636 2.188440 2.824579 4.233868 45 H 3.304696 1.091569 2.178221 2.725672 4.171981 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880576 4.242860 2.829183 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030870 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543670 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314053 6.775109 27 C 4.875677 7.243432 6.564562 10.553804 7.385976 28 C 6.130567 8.535671 7.917332 11.890652 8.766153 29 C 6.579042 8.991060 8.560670 12.937356 9.560423 30 C 5.872800 8.217203 7.969608 12.752479 9.104711 31 C 4.530560 6.854913 6.616141 11.508980 7.774887 32 H 6.732511 7.881478 6.995800 8.833129 7.081966 33 H 5.738243 7.638312 7.222409 11.280743 8.078411 34 H 2.456341 4.208234 3.193651 7.119451 3.801504 35 H 2.118838 4.260535 4.331867 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829093 2.744595 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893434 7.143097 6.287791 9.791637 6.922743 42 H 7.643648 10.057948 9.637377 13.955930 10.631108 43 H 6.516697 8.774825 8.669030 13.644157 9.878810 44 H 3.395149 5.153369 5.022548 9.905026 6.144476 45 H 2.546480 3.916779 3.536380 8.150692 4.488625 46 H 2.767615 4.804085 4.193194 8.574690 5.087848 47 H 2.691682 4.484084 4.393339 9.424752 5.576532 48 H 3.436137 5.708150 5.405114 10.243411 6.527933 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051074 7.944759 6.731762 27 C 8.715142 9.626732 9.389006 8.169849 7.082014 28 C 10.098549 11.010796 10.749374 9.508533 8.444371 29 C 10.856271 11.868250 11.733480 10.547273 9.401759 30 C 10.335029 11.446582 11.474311 10.382458 9.148599 31 C 8.979829 10.114781 10.203106 9.163140 7.898180 32 H 7.841779 8.290642 8.035506 7.286026 6.779461 33 H 9.094833 10.055940 10.113111 9.207928 8.153738 34 H 5.126630 6.019100 5.867294 4.751562 3.563626 35 H 6.803734 8.074425 8.405832 7.547950 6.172321 36 H 2.933475 4.253045 5.274657 5.284445 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269433 9.066400 8.697485 7.426855 6.440292 42 H 11.933866 12.934984 12.771595 11.564893 10.440971 43 H 11.062548 12.226342 12.337341 11.291445 10.024919 44 H 7.106654 8.266958 8.584621 7.808173 6.570871 45 H 5.425579 6.531685 6.839290 6.122475 4.929052 46 H 6.445988 7.431460 7.308714 6.148440 4.918948 47 H 6.776860 7.930188 8.081781 7.112775 5.802191 48 H 7.834093 8.936226 8.936443 7.821895 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665724 6.508013 7.280138 7.282977 33 H 3.139218 3.621657 4.036800 4.063080 3.627605 34 H 3.197134 3.610216 4.995923 5.879097 5.637520 35 H 2.761915 4.040597 4.998674 5.053847 4.100501 36 H 7.302254 8.319308 9.606206 10.030537 9.211750 37 H 8.342892 9.153840 10.523880 11.167569 10.521973 38 H 10.066870 10.649192 12.035370 12.863338 12.395635 39 H 8.171900 8.212941 9.498105 10.629506 10.606105 40 H 5.914407 6.148781 7.488467 8.494812 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730588 3.976080 4.913795 4.970033 4.038898 45 H 3.461929 4.492439 5.717571 6.137521 5.430520 46 H 3.323265 3.655695 4.738549 5.443704 5.226117 47 H 4.009957 4.730033 5.643924 5.965034 5.411112 48 H 2.667392 3.193278 3.931827 4.240541 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528041 0.000000 33 H 3.133157 4.160087 0.000000 34 H 4.437306 4.951172 4.913299 0.000000 35 H 2.828819 7.122946 4.811890 3.496324 0.000000 36 H 7.851833 8.679523 8.565710 5.249570 5.203897 37 H 9.143914 8.289922 9.273598 5.652637 6.815314 38 H 11.048054 9.038311 10.897426 7.041300 8.943659 39 H 9.463316 7.351626 9.479821 5.038515 8.087407 40 H 7.142079 6.430452 7.563310 2.781870 5.629948 41 H 3.369128 5.308145 4.159710 3.167092 4.521333 42 H 3.390762 8.069727 4.830284 6.932728 6.061386 43 H 2.135737 8.075743 4.155205 6.558952 4.571775 44 H 2.797203 5.152398 2.705772 3.635794 2.575764 45 H 4.102272 4.582244 3.800278 2.549822 3.015026 46 H 4.249159 7.395447 6.230511 2.672563 3.062344 47 H 4.431903 8.581354 6.845224 3.908538 2.517636 48 H 3.069272 7.893234 5.738731 3.764929 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316971 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220108 8.819082 10.110480 7.368297 5.462754 42 H 11.093419 12.250867 13.935311 11.605997 9.513803 43 H 9.719747 11.166018 13.144043 11.567543 9.251541 44 H 6.045255 7.113585 9.073866 8.325038 6.127935 45 H 4.822893 5.519198 7.348700 6.698144 4.618161 46 H 5.815416 6.883759 8.458297 6.373356 4.036097 47 H 5.374407 6.967077 8.861962 7.529222 5.141370 48 H 6.704211 8.114518 9.926690 8.087066 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460158 5.969713 4.518983 0.000000 45 H 4.568348 7.196537 6.079197 1.773519 0.000000 46 H 3.496667 6.399372 6.061004 4.768275 4.400707 47 H 4.899464 6.879772 5.990692 4.923655 4.818289 48 H 3.557235 5.138039 4.550286 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824693636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000005 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2114 1201. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2989 2786. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 -0.000000906 -0.000000737 2 9 0.000000044 -0.000000210 -0.000000160 3 9 0.000000948 0.000001262 0.000000539 4 8 0.000000237 0.000000337 0.000000201 5 7 -0.000000703 0.000000099 0.000000606 6 7 -0.000000721 0.000000442 0.000000497 7 7 -0.000000618 0.000000704 0.000001158 8 7 0.000000086 -0.000000364 -0.000000344 9 7 -0.000000341 -0.000000059 0.000000085 10 6 -0.000000767 0.000000725 0.000001056 11 6 -0.000000645 0.000000363 0.000000866 12 6 -0.000000395 0.000000010 0.000000166 13 6 0.000000126 0.000000067 0.000000007 14 6 0.000000234 -0.000000258 -0.000000394 15 6 0.000000806 -0.000000083 -0.000000532 16 6 0.000000088 -0.000000440 -0.000000426 17 6 -0.000000366 -0.000001051 -0.000000733 18 6 -0.000000094 -0.000000533 -0.000000521 19 6 -0.000000352 -0.000000142 -0.000000050 20 6 -0.000000183 -0.000000536 -0.000000266 21 6 -0.000000398 -0.000000685 -0.000000305 22 6 -0.000000431 -0.000000699 -0.000000320 23 6 -0.000000225 -0.000000296 -0.000000048 24 6 0.000000060 -0.000000037 0.000000059 25 6 0.000000074 -0.000000255 -0.000000216 26 6 0.000000256 0.000000355 0.000000092 27 6 0.000000579 0.000000691 0.000000262 28 6 0.000000730 0.000000896 0.000000387 29 6 0.000000652 0.000000769 0.000000252 30 6 0.000000405 0.000000390 0.000000088 31 6 0.000000192 0.000000160 0.000000019 32 1 -0.000000972 0.000000791 0.000001200 33 1 -0.000000612 0.000000426 0.000000631 34 1 0.000000154 0.000000108 0.000000081 35 1 0.000000123 -0.000000475 -0.000000512 36 1 -0.000000379 -0.000001262 -0.000000860 37 1 -0.000000619 -0.000001032 -0.000000534 38 1 -0.000000704 -0.000000840 -0.000000349 39 1 0.000000205 0.000000264 0.000000086 40 1 0.000000282 0.000000081 -0.000000126 41 1 0.000000582 0.000000825 0.000000355 42 1 0.000000789 0.000000929 0.000000333 43 1 0.000000346 0.000000245 0.000000006 44 1 -0.000000566 -0.000000245 0.000000106 45 1 -0.000000491 -0.000000238 0.000000081 46 1 0.000000885 0.000000049 -0.000000436 47 1 0.000000877 -0.000000364 -0.000000834 48 1 0.000000920 0.000000019 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000035 Search for a local minimum. Step number 185 out of a maximum of 270 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 185 DE= 5.91D-11 DEPred=-5.71D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.42298964D-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= 2.47670428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001372 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 0.00000 0.00000 -0.00000 -0.00000 1.91236 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 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D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.995425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975964 6.687833 2 9 0 -2.023074 10.801310 2.789513 3 9 0 2.366679 9.389052 -0.064356 4 8 0 1.086728 8.436993 4.451644 5 7 0 1.114470 11.198077 5.101789 6 7 0 2.091492 10.926236 5.993002 7 7 0 2.730206 12.591041 4.598076 8 7 0 -0.482871 7.381291 6.490172 9 7 0 3.758079 4.204118 11.986493 10 6 0 3.034037 11.786233 5.648971 11 6 0 1.514399 12.187880 4.279503 12 6 0 -0.113716 10.439113 5.102063 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334937 4.370521 15 6 0 -1.352036 7.106940 3.450613 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180347 7.281630 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978131 4.688862 11.273374 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105079 6.381602 10.065754 22 6 0 0.823505 5.805750 10.917169 23 6 0 2.016631 5.283161 10.397747 24 6 0 2.264230 5.348876 9.020066 25 6 0 1.326468 5.924101 8.176599 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174312 9.306645 1.956444 28 6 0 1.280406 9.737407 0.642399 29 6 0 0.304995 10.513590 0.034950 30 6 0 -0.814915 10.866133 0.781477 31 6 0 -0.918333 10.434429 2.093902 32 1 0 3.973738 11.838091 6.182011 33 1 0 0.894727 12.578359 3.484232 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212217 8.961757 4.133339 36 1 0 -2.730398 7.073625 8.954854 37 1 0 -1.012224 6.804164 10.485761 38 1 0 0.637308 5.764858 11.985030 39 1 0 3.188310 4.946593 8.618760 40 1 0 1.513929 5.969508 7.109687 41 1 0 1.956506 8.704830 2.401816 42 1 0 0.423443 10.832039 -0.994594 43 1 0 -1.610089 11.470834 0.359339 44 1 0 -0.937211 11.094420 4.812065 45 1 0 -0.271818 10.114800 6.132280 46 1 0 -0.462533 6.499243 3.630766 47 1 0 -2.238533 6.494185 3.634458 48 1 0 -1.357613 7.412360 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789462 0.000000 5 N 5.432454 3.917682 5.615128 2.836731 0.000000 6 N 5.892385 5.216091 6.255418 3.095427 1.350085 7 N 7.619856 5.391449 5.667730 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364283 9 N 9.351798 12.709411 13.192517 9.045845 10.163822 10 C 7.179453 5.892449 6.231690 4.054998 2.080883 11 C 6.601096 4.081221 5.237264 3.779111 1.347518 12 C 4.085581 3.020716 5.826395 2.423344 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718246 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994583 5.905706 18 C 2.544208 6.351225 8.793633 4.094435 5.323418 19 C 8.192199 11.590945 12.288605 8.010113 9.161418 20 C 3.984201 7.639254 9.498605 4.775619 6.034154 21 C 4.702320 8.726753 10.852349 6.096169 7.023296 22 C 6.076496 9.955774 11.653984 6.985395 7.936025 23 C 6.767348 10.230074 11.244397 6.794669 7.990450 24 C 6.296805 9.323616 9.942849 5.638569 7.133582 25 C 4.981337 8.001706 9.000070 4.499710 6.108537 26 C 5.261461 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029756 4.695450 29 C 7.833949 3.618052 2.350530 4.942726 5.176546 30 C 6.917095 2.344368 3.608288 4.794486 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954257 6.967476 6.899097 4.785025 3.122805 33 H 6.805588 3.486273 4.993075 4.257189 2.137746 34 H 4.132654 4.786502 5.737792 0.975652 3.188609 35 H 2.838792 2.285958 6.226517 3.355553 4.123818 36 H 2.450925 7.239294 10.615439 6.058723 6.829365 37 H 4.426880 8.731050 11.375570 6.594111 7.267493 38 H 6.775036 10.816701 12.700914 8.005885 8.782173 39 H 7.122248 9.768130 9.788106 5.827898 7.466655 40 H 4.922784 7.383808 7.992957 3.651873 5.615083 41 H 6.564185 4.514709 2.591989 2.242776 3.770300 42 H 8.867642 4.506202 2.593014 5.986459 6.146332 43 H 7.354620 2.554323 4.508660 5.764024 5.476172 44 H 4.164283 2.314246 6.132166 3.359784 2.074628 45 H 3.481085 3.835660 6.773971 2.735913 2.038921 46 H 4.215624 4.653040 5.478080 2.613221 5.170096 47 H 3.470091 4.394506 6.577953 3.936960 5.960058 48 H 4.611228 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158947 11.224336 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908425 0.000000 11 C 2.204736 1.319930 5.655037 11.321318 2.084721 12 C 2.427756 3.601762 3.378372 10.062869 3.467303 13 C 3.305712 4.411514 2.978562 10.030039 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173268 10.363440 6.779838 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979694 8.013031 2.306442 7.761697 7.296498 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220298 10.347247 6.488971 1.162684 9.055922 20 C 5.585046 7.826866 2.462587 5.394847 6.797297 21 C 6.485825 8.745941 3.731876 4.832666 7.653239 22 C 7.216272 9.466078 4.877217 3.510043 8.270824 23 C 7.159027 9.356841 5.091051 2.592507 8.116398 24 C 6.348220 8.498240 4.251781 3.513082 7.307287 25 C 5.511325 7.695739 2.870739 4.835946 6.608274 26 C 4.061642 4.396077 4.436533 11.371208 4.692275 27 C 4.445008 4.492915 5.196916 11.546147 4.820963 28 C 5.540769 5.088470 6.546516 12.862528 5.686710 29 C 6.233798 5.569522 7.218166 13.948929 6.370599 30 C 5.967480 5.487224 6.696535 13.814743 6.273238 31 C 4.950141 4.922774 5.370146 12.591623 5.485173 32 H 2.100013 2.149920 6.310261 9.592501 1.081600 33 H 3.233525 2.147043 6.159787 12.272537 3.144870 34 H 3.195941 4.960899 1.948206 8.181635 4.320573 35 H 5.083251 6.149410 3.323127 10.952242 6.148007 36 H 6.845860 8.901775 3.349730 7.715260 8.146548 37 H 6.841740 9.064136 4.071612 5.636331 8.036652 38 H 8.041074 10.273466 5.836191 3.489287 9.063493 39 H 6.622215 8.649471 4.892464 3.495359 7.458157 40 H 5.113679 7.185557 2.522725 5.651199 6.186979 41 H 4.224865 4.530432 4.941353 10.740955 4.604360 42 H 7.184550 6.300255 8.291610 14.951848 7.201573 43 H 6.762873 6.169272 7.455340 14.724575 7.046105 44 H 3.255140 3.966814 4.099975 10.999747 4.117017 45 H 2.502611 4.183026 2.764905 9.243811 3.735767 46 H 5.630406 6.945451 2.992428 9.638431 6.652174 47 H 6.629851 7.923925 3.467622 10.533767 7.737185 48 H 6.094501 6.953718 4.181368 11.328561 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969355 2.523793 1.504031 2.481515 17 C 7.206081 4.787695 4.820753 3.915364 4.675145 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358186 8.983874 8.944992 8.925041 9.262453 20 C 7.370171 5.371397 5.292237 4.935459 5.478751 21 C 8.355613 6.411061 6.535328 6.147795 6.770606 22 C 9.234041 7.494124 7.604138 7.346404 7.885146 23 C 9.239062 7.691975 7.643401 7.547167 7.933269 24 C 8.355067 6.849517 6.613091 6.601599 6.869278 25 C 7.379539 5.649091 5.356441 5.239247 5.559535 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772100 4.662100 29 C 4.720396 5.084929 4.352898 5.125935 5.100762 30 C 4.405554 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113914 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865433 3.577862 4.880652 5.914855 34 H 4.332837 2.645474 1.924004 2.496189 3.096275 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126057 5.746088 5.880043 4.951643 5.674298 37 H 8.595688 6.557772 6.822897 6.312843 7.049854 38 H 10.069739 8.353917 8.565219 8.278070 8.865379 39 H 8.606239 7.310150 6.957008 7.078424 7.210518 40 H 6.832136 5.163057 4.640603 4.613827 4.785011 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553791 6.132876 5.436723 6.177139 6.065357 43 H 5.064017 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178221 2.725674 4.171981 46 H 6.057203 4.220067 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314056 6.775111 27 C 4.875676 7.243432 6.564563 10.553809 7.385978 28 C 6.130567 8.535670 7.917332 11.890657 8.766155 29 C 6.579041 8.991058 8.560670 12.937361 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104712 31 C 4.530559 6.854911 6.616140 11.508983 7.774887 32 H 6.732516 7.881484 6.995812 8.833159 7.081984 33 H 5.738241 7.638309 7.222411 11.280757 8.078417 34 H 2.456341 4.208234 3.193652 7.119453 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672765 3.408477 39 H 6.186010 5.882184 4.633842 2.675366 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791643 6.922746 42 H 7.643647 10.057947 9.637377 13.955935 10.631109 43 H 6.516695 8.774822 8.669028 13.644160 9.878810 44 H 3.395144 5.153361 5.022544 9.905029 6.144475 45 H 2.546480 3.916778 3.536381 8.150695 4.488627 46 H 2.767614 4.804082 4.193188 8.574679 5.087840 47 H 2.691684 4.484087 4.393338 9.424745 5.576529 48 H 3.436137 5.708151 5.405110 10.243402 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045126 9.089731 9.051077 7.944769 6.731772 27 C 8.715138 9.626729 9.389010 8.169860 7.082025 28 C 10.098545 11.010794 10.749379 9.508544 8.444382 29 C 10.856266 11.868247 11.733483 10.547283 9.401768 30 C 10.335023 11.446579 11.474314 10.382467 9.148608 31 C 8.979823 10.114777 10.203108 9.163149 7.898189 32 H 7.841778 8.290647 8.035533 7.286074 6.779506 33 H 9.094826 10.055937 10.113124 9.207954 8.153763 34 H 5.126625 6.019097 5.867296 4.751572 3.563638 35 H 6.803733 8.074425 8.405833 7.547953 6.172325 36 H 2.933479 4.253048 5.274655 5.284442 4.287802 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269430 9.066399 8.697490 7.426867 6.440304 42 H 11.933861 12.934981 12.771598 11.564903 10.440981 43 H 11.062542 12.226338 12.337343 11.291453 10.024927 44 H 7.106641 8.266949 8.584623 7.808186 6.570884 45 H 5.425568 6.531677 6.839293 6.122489 4.929068 46 H 6.445983 7.431453 7.308703 6.148426 4.918933 47 H 6.776863 7.930189 8.081774 7.112762 5.802177 48 H 7.834090 8.936221 8.936435 7.821885 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508011 7.280133 7.282971 33 H 3.139217 3.621659 4.036802 4.063078 3.627599 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319307 9.606205 10.030536 9.211748 37 H 8.342880 9.153830 10.523870 11.167558 10.521961 38 H 10.066863 10.649186 12.035364 12.863331 12.395627 39 H 8.171915 8.212958 9.498122 10.629522 10.606119 40 H 5.914425 6.148799 7.488485 8.494828 8.333469 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323268 3.655697 4.738552 5.443709 5.226122 47 H 4.009956 4.730029 5.643921 5.965032 5.411112 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133152 4.160086 0.000000 34 H 4.437306 4.951181 4.913304 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851830 8.679530 8.565707 5.249570 5.203898 37 H 9.143901 8.289903 9.273575 5.652626 6.815310 38 H 11.048046 9.038305 10.897414 7.041294 8.943658 39 H 9.463330 7.351692 9.479860 5.038530 8.087412 40 H 7.142095 6.430514 7.563349 2.781893 5.629953 41 H 3.369128 5.308147 4.159715 3.167093 4.521331 42 H 3.390762 8.069721 4.830282 6.932729 6.061383 43 H 2.135737 8.075736 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249164 7.395448 6.230512 2.672556 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069275 7.893230 5.738729 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316982 0.000000 38 H 4.715537 2.459456 0.000000 39 H 6.298279 4.957898 4.302202 0.000000 40 H 4.757944 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819073 10.110475 7.368315 5.462774 42 H 11.093417 12.250856 13.935304 11.606013 9.513818 43 H 9.719744 11.166005 13.144035 11.567557 9.251555 44 H 6.045247 7.113561 9.073851 8.325059 6.127959 45 H 4.822892 5.519176 7.348686 6.698165 4.618188 46 H 5.815414 6.883756 8.458292 6.373339 4.036076 47 H 5.374410 6.967084 8.861965 7.529204 5.141349 48 H 6.704213 8.114517 9.926686 8.087053 5.700450 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496667 6.399377 6.061010 4.768275 4.400704 47 H 4.899460 6.879769 5.990692 4.923653 4.818291 48 H 3.557226 5.138038 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821538330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000002 0.000005 -0.000006 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2073 1018. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000000978 -0.000000768 2 9 0.000000017 -0.000000205 -0.000000189 3 9 0.000000941 0.000001277 0.000000554 4 8 0.000000254 0.000000336 0.000000121 5 7 -0.000000564 0.000000318 0.000000416 6 7 -0.000000583 0.000000338 0.000000911 7 7 -0.000000979 0.000000629 0.000001076 8 7 0.000000093 -0.000000301 -0.000000350 9 7 -0.000000327 -0.000000084 0.000000102 10 6 -0.000000835 0.000000565 0.000000986 11 6 -0.000000598 0.000000603 0.000000655 12 6 -0.000000384 -0.000000138 0.000000170 13 6 0.000000068 0.000000109 0.000000042 14 6 0.000000299 -0.000000221 -0.000000375 15 6 0.000000793 -0.000000161 -0.000000539 16 6 -0.000000004 -0.000000547 -0.000000515 17 6 -0.000000219 -0.000000956 -0.000000722 18 6 -0.000000154 -0.000000663 -0.000000393 19 6 -0.000000274 -0.000000173 0.000000022 20 6 -0.000000178 -0.000000479 -0.000000370 21 6 -0.000000435 -0.000000776 -0.000000362 22 6 -0.000000451 -0.000000656 -0.000000301 23 6 -0.000000256 -0.000000273 -0.000000118 24 6 0.000000014 -0.000000031 -0.000000004 25 6 0.000000102 -0.000000148 -0.000000149 26 6 0.000000341 0.000000298 0.000000082 27 6 0.000000552 0.000000689 0.000000284 28 6 0.000000731 0.000000886 0.000000384 29 6 0.000000649 0.000000751 0.000000268 30 6 0.000000403 0.000000372 0.000000099 31 6 0.000000186 0.000000212 0.000000026 32 1 -0.000000964 0.000000771 0.000001241 33 1 -0.000000565 0.000000403 0.000000710 34 1 0.000000149 0.000000175 0.000000051 35 1 0.000000167 -0.000000435 -0.000000466 36 1 -0.000000383 -0.000001236 -0.000000821 37 1 -0.000000664 -0.000001040 -0.000000529 38 1 -0.000000709 -0.000000860 -0.000000334 39 1 0.000000203 0.000000275 0.000000094 40 1 0.000000277 0.000000070 -0.000000124 41 1 0.000000597 0.000000829 0.000000372 42 1 0.000000794 0.000000933 0.000000339 43 1 0.000000354 0.000000245 0.000000010 44 1 -0.000000479 -0.000000190 0.000000082 45 1 -0.000000530 -0.000000263 0.000000125 46 1 0.000000855 0.000000074 -0.000000458 47 1 0.000000868 -0.000000368 -0.000000822 48 1 0.000000912 0.000000023 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000027 Search for a local minimum. Step number 186 out of a maximum of 270 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 186 DE= -3.09D-11 DEPred=-4.00D-12 R= 7.74D+00 Trust test= 7.74D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.26618669D-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= 2.47670431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 -0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 -0.00000 0.00000 -0.00000 -0.00000 3.11733 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23065 0.00000 0.00000 -0.00000 -0.00000 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00000 -0.00000 -0.87695 D7 -2.97333 0.00000 0.00000 -0.00000 -0.00000 -2.97333 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.689683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975956 6.687832 2 9 0 -2.023071 10.801317 2.789517 3 9 0 2.366673 9.389043 -0.064359 4 8 0 1.086724 8.436988 4.451641 5 7 0 1.114479 11.198072 5.101786 6 7 0 2.091504 10.926225 5.992995 7 7 0 2.730218 12.591030 4.598067 8 7 0 -0.482874 7.381296 6.490175 9 7 0 3.758084 4.204133 11.986497 10 6 0 3.034051 11.786219 5.648960 11 6 0 1.514408 12.187874 4.279500 12 6 0 -0.113710 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347737 8.334941 4.370524 15 6 0 -1.352047 7.106945 3.450614 16 6 0 -1.466695 7.890385 5.802421 17 6 0 -2.180352 7.281622 8.048477 18 6 0 -0.859632 7.036327 7.770414 19 6 0 2.978135 4.688874 11.273378 20 6 0 0.127337 6.443668 8.683992 21 6 0 -0.105097 6.381571 10.065752 22 6 0 0.823489 5.805722 10.917167 23 6 0 2.016633 5.283170 10.397750 24 6 0 2.264248 5.348918 9.020073 25 6 0 1.326483 5.924138 8.176605 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174309 9.306641 1.956443 28 6 0 1.280402 9.737402 0.642398 29 6 0 0.304993 10.513589 0.034951 30 6 0 -0.814914 10.866136 0.781479 31 6 0 -0.918332 10.434432 2.093904 32 1 0 3.973754 11.838073 6.181996 33 1 0 0.894734 12.578357 3.484232 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961765 4.133344 36 1 0 -2.730405 7.073614 8.954851 37 1 0 -1.012257 6.804103 10.485756 38 1 0 0.637279 5.764804 11.985025 39 1 0 3.188341 4.946663 8.618770 40 1 0 1.513957 5.969570 7.109697 41 1 0 1.956501 8.704822 2.401814 42 1 0 0.423441 10.832038 -0.994594 43 1 0 -1.610087 11.470840 0.359342 44 1 0 -0.937203 11.094422 4.812069 45 1 0 -0.271810 10.114799 6.132281 46 1 0 -0.462545 6.499244 3.630763 47 1 0 -2.238546 6.494193 3.634461 48 1 0 -1.357625 7.412366 2.401445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905130 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647766 4.245415 4.789461 0.000000 5 N 5.432466 3.917682 5.615125 2.836732 0.000000 6 N 5.892399 5.216091 6.255412 3.095425 1.350085 7 N 7.619868 5.391446 5.667725 4.469741 2.191957 8 N 2.556675 5.269120 7.423805 2.780961 4.364280 9 N 9.351799 12.709408 13.192515 9.045843 10.163812 10 C 7.179467 5.892447 6.231682 4.054997 2.080882 11 C 6.601108 4.081219 5.237262 3.779113 1.347518 12 C 4.085592 3.020717 5.826394 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718239 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253721 17 C 1.715735 6.330060 9.535973 4.994586 5.905716 18 C 2.544209 6.351227 8.793633 4.094436 5.323421 19 C 8.192200 11.590942 12.288603 8.010111 9.161409 20 C 3.984201 7.639254 9.498605 4.775619 6.034153 21 C 4.702319 8.726763 10.852359 6.096180 7.023319 22 C 6.076496 9.955781 11.653992 6.985404 7.936042 23 C 6.767349 10.230072 11.244396 6.794667 7.990443 24 C 6.296807 9.323605 9.942838 5.638555 7.133551 25 C 4.981339 8.001694 9.000059 4.499695 6.108505 26 C 5.261464 2.376907 3.625450 2.355150 3.032575 27 C 6.423565 3.626473 2.347800 2.643857 3.670732 28 C 7.592380 4.081050 1.341955 4.029755 4.695448 29 C 7.833951 3.618052 2.350530 4.942725 5.176544 30 C 6.917098 2.344368 3.608288 4.794485 4.743184 31 C 5.596701 1.356071 4.067210 3.683607 3.709828 32 H 7.954272 6.967474 6.899087 4.785023 3.122804 33 H 6.805598 3.486271 4.993078 4.257192 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239298 10.615440 6.058726 6.829377 37 H 4.426879 8.731069 11.375589 6.594132 7.267538 38 H 6.775035 10.816714 12.700928 8.005900 8.782203 39 H 7.122250 9.768111 9.788085 5.827874 7.466605 40 H 4.922787 7.383787 7.992935 3.651840 5.615027 41 H 6.564186 4.514709 2.591989 2.242775 3.770298 42 H 8.867644 4.506202 2.593014 5.986459 6.146329 43 H 7.354624 2.554323 4.508660 5.764023 5.476170 44 H 4.164295 2.314247 6.132166 3.359784 2.074627 45 H 3.481099 3.835662 6.773970 2.735913 2.038921 46 H 4.215618 4.653039 5.478078 2.613222 5.170096 47 H 3.470079 4.394506 6.577953 3.936960 5.960058 48 H 4.611221 3.475400 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406665 0.000000 9 N 9.158935 11.224324 7.634765 0.000000 10 C 1.321493 1.358091 5.699101 9.908412 0.000000 11 C 2.204736 1.319930 5.655034 11.321308 2.084722 12 C 2.427757 3.601762 3.378369 10.062861 3.467303 13 C 3.305711 4.411513 2.978561 10.030035 4.294135 14 C 4.601689 5.898795 2.479990 10.056641 5.722393 15 C 5.736606 6.932296 3.173273 10.363448 6.779837 16 C 4.681177 6.415654 1.303872 8.895480 5.954644 17 C 5.979707 8.013042 2.306442 7.761698 7.296511 18 C 5.196126 7.335226 1.378391 6.864399 6.497908 19 C 8.220287 10.347236 6.488971 1.162684 9.055910 20 C 5.585046 7.826866 2.462587 5.394848 6.797298 21 C 6.485853 8.745969 3.731879 4.832666 7.653269 22 C 7.216293 9.466099 4.877220 3.510043 8.270848 23 C 7.159018 9.356834 5.091051 2.592507 8.116390 24 C 6.348181 8.498203 4.251779 3.513082 7.307246 25 C 5.511287 7.695703 2.870736 4.835946 6.608235 26 C 4.061640 4.396074 4.436532 11.371205 4.692271 27 C 4.445003 4.492911 5.196915 11.546145 4.820957 28 C 5.540765 5.088465 6.546516 12.862525 5.686703 29 C 6.233793 5.569517 7.218165 13.948926 6.370592 30 C 5.967477 5.487219 6.696535 13.814740 6.273234 31 C 4.950139 4.922770 5.370145 12.591620 5.485169 32 H 2.100013 2.149920 6.310259 9.592486 1.081600 33 H 3.233526 2.147043 6.159784 12.272527 3.144870 34 H 3.195938 4.960897 1.948205 8.181633 4.320570 35 H 5.083250 6.149408 3.323126 10.952241 6.148006 36 H 6.845875 8.901789 3.349730 7.715263 8.146564 37 H 6.841793 9.064189 4.071617 5.636331 8.036709 38 H 8.041111 10.273505 5.836194 3.489286 9.063535 39 H 6.622153 8.649409 4.892460 3.495360 7.458090 40 H 5.113611 7.185493 2.522719 5.651199 6.186909 41 H 4.224860 4.530429 4.941352 10.740952 4.604354 42 H 7.184546 6.300249 8.291610 14.951846 7.201566 43 H 6.762870 6.169267 7.455340 14.724572 7.046101 44 H 3.255140 3.966813 4.099971 10.999737 4.117017 45 H 2.502612 4.183026 2.764900 9.243801 3.735768 46 H 5.630405 6.945450 2.992434 9.638440 6.652173 47 H 6.629851 7.923924 3.467627 10.533776 7.737184 48 H 6.094500 6.953716 4.181372 11.328569 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969357 2.523794 1.504031 2.481515 17 C 7.206091 4.787703 4.820756 3.915364 4.675142 18 C 6.660404 4.388102 4.276860 3.672043 4.348348 19 C 10.358177 8.983866 8.944989 8.925042 9.262460 20 C 7.370171 5.371395 5.292236 4.935460 5.478755 21 C 8.355637 6.411077 6.535339 6.147799 6.770606 22 C 9.234059 7.494135 7.604145 7.346408 7.885147 23 C 9.239055 7.691969 7.643399 7.547168 7.933275 24 C 8.355036 6.849493 6.613078 6.601597 6.869288 25 C 7.379507 5.649066 5.356426 5.239244 5.559545 26 C 3.316249 2.517183 1.524913 2.537656 2.999821 27 C 3.716687 3.582794 2.533334 3.623907 3.667926 28 C 4.391819 4.724888 3.809145 4.772100 4.662100 29 C 4.720393 5.084928 4.352898 5.125935 5.100761 30 C 4.405551 4.397897 3.851229 4.424036 4.641586 31 C 3.710742 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880652 5.914855 34 H 4.332836 2.645471 1.924003 2.496190 3.096278 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126069 5.746097 5.880047 4.951643 5.674293 37 H 8.595734 6.557806 6.822918 6.312850 7.049851 38 H 10.069771 8.353938 8.565232 8.278074 8.865378 39 H 8.606187 7.310113 6.956986 7.078420 7.210532 40 H 6.832080 5.163012 4.640575 4.613821 4.785028 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553788 6.132875 5.436723 6.177139 6.065356 43 H 5.064014 5.079077 4.700319 5.098261 5.354076 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171982 46 H 6.057203 4.220068 2.781305 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802349 24 C 5.543670 4.943057 3.763991 2.454113 2.424421 25 C 4.159894 3.762588 2.486173 3.720730 1.401893 26 C 3.865470 6.248567 5.763375 10.314053 6.775111 27 C 4.875677 7.243434 6.564564 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991060 8.560671 12.937358 9.560425 30 C 5.872799 8.217204 7.969608 12.752480 9.104712 31 C 4.530560 6.854914 6.616141 11.508980 7.774887 32 H 6.732518 7.881499 6.995817 8.833146 7.081985 33 H 5.738242 7.638317 7.222413 11.280749 8.078416 34 H 2.456342 4.208237 3.193653 7.119451 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938858 37 H 4.829094 2.744594 2.729525 4.584514 2.162162 38 H 6.867998 5.073084 4.649780 2.672765 3.408477 39 H 6.186007 5.882188 4.633842 2.675366 3.408082 40 H 3.779258 4.031217 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516696 8.774825 8.669030 13.644157 9.878810 44 H 3.395145 5.153368 5.022545 9.905020 6.144473 45 H 2.546483 3.916788 3.536383 8.150685 4.488624 46 H 2.767613 4.804079 4.193190 8.574688 5.087845 47 H 2.691683 4.484080 4.393338 9.424754 5.576532 48 H 3.436137 5.708148 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045136 9.089739 9.051075 7.944756 6.731759 27 C 8.715148 9.626737 9.389008 8.169848 7.082012 28 C 10.098555 11.010802 10.749377 9.508533 8.444370 29 C 10.856276 11.868255 11.733482 10.547272 9.401757 30 C 10.335033 11.446586 11.474312 10.382456 9.148597 31 C 8.979833 10.114784 10.203106 9.163138 7.898177 32 H 7.841811 8.290674 8.035524 7.286030 6.779464 33 H 9.094846 10.055953 10.113117 9.207926 8.153735 34 H 5.126635 6.019105 5.867295 4.751559 3.563622 35 H 6.803736 8.074427 8.405833 7.547949 6.172321 36 H 2.933474 4.253045 5.274658 5.284448 4.287808 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269440 9.066407 8.697489 7.426854 6.440290 42 H 11.933870 12.934989 12.771597 11.564892 10.440970 43 H 11.062552 12.226345 12.337341 11.291442 10.024916 44 H 7.106656 8.266959 8.584616 7.808163 6.570861 45 H 5.425585 6.531688 6.839285 6.122463 4.929040 46 H 6.445983 7.431455 7.308712 6.148440 4.918948 47 H 6.776857 7.930186 8.081782 7.112779 5.802195 48 H 7.834091 8.936223 8.936442 7.821894 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665716 6.508003 7.280126 7.282966 33 H 3.139218 3.621661 4.036803 4.063078 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342900 9.153849 10.523888 11.167577 10.521980 38 H 10.066876 10.649200 12.035378 12.863345 12.395640 39 H 8.171894 8.212937 9.498101 10.629502 10.606100 40 H 5.914400 6.148774 7.488462 8.494807 8.333448 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461930 4.492439 5.717570 6.137522 5.430521 46 H 3.323266 3.655696 4.738551 5.443707 5.226120 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193273 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951178 4.913304 0.000000 35 H 2.828817 7.122948 4.811886 3.496324 0.000000 36 H 7.851833 8.679547 8.565716 5.249573 5.203898 37 H 9.143921 8.289965 9.273617 5.652646 6.815317 38 H 11.048059 9.038352 10.897443 7.041307 8.943661 39 H 9.463311 7.351617 9.479814 5.038508 8.087406 40 H 7.142073 6.430440 7.563300 2.781859 5.629946 41 H 3.369128 5.308140 4.159718 3.167093 4.521332 42 H 3.390762 8.069713 4.830282 6.932728 6.061384 43 H 2.135737 8.075731 4.155196 6.558952 4.571774 44 H 2.797206 5.152399 2.705772 3.635793 2.575764 45 H 4.102273 4.582244 3.800278 2.549819 3.015033 46 H 4.249162 7.395446 6.230513 2.672560 3.062344 47 H 4.431903 8.581355 6.845222 3.908536 2.517635 48 H 3.069274 7.893228 5.738729 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316968 0.000000 38 H 4.715531 2.459455 0.000000 39 H 6.298287 4.957897 4.302202 0.000000 40 H 4.757953 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819092 10.110489 7.368293 5.462748 42 H 11.093419 12.250874 13.935318 11.605993 9.513798 43 H 9.719747 11.166024 13.144048 11.567538 9.251536 44 H 6.045256 7.113593 9.073870 8.325024 6.127919 45 H 4.822903 5.519213 7.348707 6.698126 4.618141 46 H 5.815410 6.883752 8.458292 6.373358 4.036099 47 H 5.374402 6.967071 8.861957 7.529229 5.141378 48 H 6.704208 8.114515 9.926687 8.087066 5.700464 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768274 4.400705 47 H 4.899460 6.879769 5.990691 4.923653 4.818292 48 H 3.557228 5.138037 4.550289 4.421017 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823009468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000011 -0.000007 0.000009 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1507. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 -0.000000946 -0.000000788 2 9 0.000000018 -0.000000208 -0.000000172 3 9 0.000000969 0.000001267 0.000000524 4 8 0.000000211 0.000000292 0.000000246 5 7 -0.000000500 0.000000176 0.000000668 6 7 -0.000000898 0.000000461 0.000000366 7 7 -0.000000591 0.000000884 0.000001002 8 7 -0.000000016 -0.000000391 -0.000000275 9 7 -0.000000276 -0.000000105 0.000000143 10 6 -0.000000822 0.000000547 0.000001220 11 6 -0.000000862 0.000000179 0.000000906 12 6 -0.000000339 0.000000031 0.000000201 13 6 0.000000127 0.000000179 -0.000000049 14 6 0.000000246 -0.000000241 -0.000000369 15 6 0.000000769 -0.000000142 -0.000000564 16 6 0.000000169 -0.000000500 -0.000000392 17 6 -0.000000228 -0.000001014 -0.000000647 18 6 -0.000000025 -0.000000560 -0.000000611 19 6 -0.000000352 -0.000000137 -0.000000041 20 6 -0.000000145 -0.000000533 -0.000000288 21 6 -0.000000474 -0.000000715 -0.000000487 22 6 -0.000000482 -0.000000631 -0.000000261 23 6 -0.000000204 -0.000000318 -0.000000066 24 6 -0.000000000 -0.000000033 -0.000000103 25 6 -0.000000004 -0.000000122 -0.000000160 26 6 0.000000254 0.000000325 0.000000086 27 6 0.000000489 0.000000714 0.000000330 28 6 0.000000701 0.000000913 0.000000389 29 6 0.000000635 0.000000775 0.000000263 30 6 0.000000412 0.000000373 0.000000092 31 6 0.000000321 0.000000101 0.000000046 32 1 -0.000000908 0.000000824 0.000001225 33 1 -0.000000565 0.000000440 0.000000656 34 1 0.000000174 0.000000172 0.000000012 35 1 0.000000169 -0.000000459 -0.000000476 36 1 -0.000000368 -0.000001239 -0.000000863 37 1 -0.000000591 -0.000001005 -0.000000522 38 1 -0.000000681 -0.000000813 -0.000000302 39 1 0.000000202 0.000000214 0.000000094 40 1 0.000000256 0.000000022 -0.000000066 41 1 0.000000596 0.000000831 0.000000355 42 1 0.000000790 0.000000927 0.000000340 43 1 0.000000347 0.000000244 -0.000000004 44 1 -0.000000483 -0.000000247 0.000000109 45 1 -0.000000522 -0.000000232 0.000000027 46 1 0.000000866 0.000000063 -0.000000458 47 1 0.000000878 -0.000000370 -0.000000831 48 1 0.000000914 0.000000007 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000055 Search for a local minimum. Step number 187 out of a maximum of 270 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 187 DE= -9.09D-13 DEPred=-5.69D-12 R= 1.60D-01 Trust test= 1.60D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.18124074D-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= 2.47670427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005000 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.234531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975978 6.687836 2 9 0 -2.023080 10.801298 2.789506 3 9 0 2.366690 9.389067 -0.064350 4 8 0 1.086732 8.437002 4.451647 5 7 0 1.114457 11.198085 5.101793 6 7 0 2.091474 10.926251 5.993013 7 7 0 2.730188 12.591058 4.598088 8 7 0 -0.482869 7.381282 6.490167 9 7 0 3.758070 4.204093 11.986487 10 6 0 3.034017 11.786252 5.648986 11 6 0 1.514384 12.187888 4.279508 12 6 0 -0.113726 10.439114 5.102062 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347729 8.334930 4.370518 15 6 0 -1.352020 7.106931 3.450612 16 6 0 -1.466688 7.890379 5.802416 17 6 0 -2.180338 7.281646 8.048483 18 6 0 -0.859623 7.036331 7.770411 19 6 0 2.978125 4.688842 11.273369 20 6 0 0.127343 6.443665 8.683987 21 6 0 -0.105053 6.381647 10.065758 22 6 0 0.823528 5.805789 10.917172 23 6 0 2.016628 5.283148 10.397742 24 6 0 2.264205 5.348817 9.020055 25 6 0 1.326446 5.924048 8.176589 26 6 0 0.056270 9.652059 2.717139 27 6 0 1.174318 9.306653 1.956447 28 6 0 1.280413 9.737415 0.642403 29 6 0 0.304998 10.513591 0.034950 30 6 0 -0.814915 10.866128 0.781473 31 6 0 -0.918335 10.434424 2.093899 32 1 0 3.973714 11.838117 6.182032 33 1 0 0.894715 12.578363 3.484232 34 1 0 0.938640 8.021956 5.322108 35 1 0 -2.212216 8.961744 4.133331 36 1 0 -2.730386 7.073648 8.954861 37 1 0 -1.012176 6.804252 10.485768 38 1 0 0.637350 5.764934 11.985037 39 1 0 3.188264 4.946493 8.618744 40 1 0 1.513889 5.969420 7.109672 41 1 0 1.956515 8.704843 2.401822 42 1 0 0.423447 10.832041 -0.994594 43 1 0 -1.610092 11.470823 0.359333 44 1 0 -0.937223 11.094417 4.812061 45 1 0 -0.271830 10.114800 6.132278 46 1 0 -0.462515 6.499239 3.630770 47 1 0 -2.238515 6.494172 3.634453 48 1 0 -1.357593 7.412350 2.401442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432433 3.917684 5.615128 2.836730 0.000000 6 N 5.892361 5.216093 6.255423 3.095428 1.350085 7 N 7.619834 5.391453 5.667733 4.469740 2.191958 8 N 2.556676 5.269122 7.423805 2.780963 4.364289 9 N 9.351796 12.709417 13.192519 9.045849 10.163839 10 C 7.179429 5.892452 6.231696 4.054999 2.080883 11 C 6.601076 4.081225 5.237263 3.779109 1.347518 12 C 4.085562 3.020716 5.826395 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718258 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226185 7.166575 2.939954 4.253716 17 C 1.715735 6.330049 9.535971 4.994579 5.905688 18 C 2.544208 6.351222 8.793631 4.094432 5.323412 19 C 8.192197 11.590949 12.288606 8.010116 9.161433 20 C 3.984200 7.639254 9.498604 4.775618 6.034155 21 C 4.702320 8.726739 10.852335 6.096152 7.023263 22 C 6.076496 9.955764 11.653971 6.985382 7.936001 23 C 6.767346 10.230077 11.244398 6.794671 7.990461 24 C 6.296802 9.323632 9.942864 5.638589 7.133627 25 C 4.981334 8.001722 9.000085 4.499732 6.108582 26 C 5.261455 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643858 3.670735 28 C 7.592376 4.081050 1.341955 4.029756 4.695451 29 C 7.833945 3.618052 2.350530 4.942726 5.176548 30 C 6.917089 2.344368 3.608288 4.794485 4.743188 31 C 5.596690 1.356071 4.067210 3.683607 3.709831 32 H 7.954233 6.967479 6.899106 4.785027 3.122805 33 H 6.805571 3.486278 4.993070 4.257186 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188612 35 H 2.838790 2.285957 6.226517 3.355553 4.123820 36 H 2.450926 7.239286 10.615438 6.058718 6.829343 37 H 4.426881 8.731022 11.375544 6.594081 7.267429 38 H 6.775037 10.816684 12.700893 8.005864 8.782130 39 H 7.122245 9.768156 9.788134 5.827931 7.466728 40 H 4.922780 7.383836 7.992987 3.651920 5.615163 41 H 6.564184 4.514709 2.591990 2.242776 3.770300 42 H 8.867639 4.506202 2.593014 5.986460 6.146333 43 H 7.354613 2.554323 4.508660 5.764023 5.476174 44 H 4.164264 2.314245 6.132164 3.359783 2.074628 45 H 3.481062 3.835659 6.773971 2.735913 2.038920 46 H 4.215635 4.653042 5.478086 2.613222 5.170097 47 H 3.470111 4.394506 6.577954 3.936961 5.960059 48 H 4.611240 3.475405 4.884447 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409218 6.406673 0.000000 9 N 9.158967 11.224356 7.634764 0.000000 10 C 1.321493 1.358091 5.699108 9.908446 0.000000 11 C 2.204736 1.319930 5.655042 11.321336 2.084722 12 C 2.427756 3.601762 3.378378 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173261 10.363429 6.779839 16 C 4.681171 6.415649 1.303872 8.895479 5.954638 17 C 5.979672 8.013010 2.306443 7.761694 7.296476 18 C 5.196113 7.335214 1.378391 6.864398 6.497894 19 C 8.220315 10.347264 6.488970 1.162684 9.055939 20 C 5.585046 7.826865 2.462587 5.394846 6.797296 21 C 6.485785 8.745901 3.731872 4.832666 7.653194 22 C 7.216242 9.466046 4.877214 3.510043 8.270790 23 C 7.159040 9.356853 5.091051 2.592507 8.116411 24 C 6.348275 8.498293 4.251784 3.513082 7.307345 25 C 5.511379 7.695789 2.870743 4.835946 6.608329 26 C 4.061646 4.396080 4.436534 11.371212 4.692279 27 C 4.445012 4.492917 5.196916 11.546151 4.820968 28 C 5.540774 5.088474 6.546516 12.862531 5.686716 29 C 6.233802 5.569527 7.218166 13.948932 6.370605 30 C 5.967483 5.487229 6.696536 13.814747 6.273244 31 C 4.950144 4.922778 5.370147 12.591627 5.485177 32 H 2.100013 2.149920 6.310266 9.592525 1.081600 33 H 3.233525 2.147043 6.159791 12.272552 3.144871 34 H 3.195946 4.960901 1.948207 8.181639 4.320577 35 H 5.083252 6.149412 3.323127 10.952243 6.148009 36 H 6.845833 8.901750 3.349730 7.715255 8.146520 37 H 6.841664 9.064060 4.071604 5.636332 8.036570 38 H 8.041021 10.273410 5.836187 3.489287 9.063434 39 H 6.622304 8.649559 4.892469 3.495359 7.458255 40 H 5.113776 7.185647 2.522733 5.651199 6.187078 41 H 4.224869 4.530433 4.941353 10.740957 4.604365 42 H 7.184555 6.300260 8.291610 14.951852 7.201580 43 H 6.762876 6.169279 7.455341 14.724580 7.046111 44 H 3.255139 3.966814 4.099981 10.999761 4.117016 45 H 2.502609 4.183025 2.764913 9.243826 3.735766 46 H 5.630407 6.945453 2.992418 9.638415 6.652176 47 H 6.629851 7.923926 3.467616 10.533754 7.737186 48 H 6.094501 6.953720 4.181361 11.328549 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206064 4.787681 4.820747 3.915364 4.675153 18 C 6.660395 4.388096 4.276857 3.672041 4.348345 19 C 10.358201 8.983886 8.944997 8.925040 9.262443 20 C 7.370171 5.371398 5.292236 4.935458 5.478746 21 C 8.355579 6.411037 6.535312 6.147790 6.770607 22 C 9.234016 7.494107 7.604126 7.346400 7.885144 23 C 9.239073 7.691984 7.643404 7.547166 7.933259 24 C 8.355113 6.849551 6.613110 6.601601 6.869261 25 C 7.379583 5.649126 5.356461 5.239250 5.559519 26 C 3.316252 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391821 4.724888 3.809145 4.772100 4.662102 29 C 4.720398 5.084928 4.352897 5.125935 5.100763 30 C 4.405557 4.397897 3.851229 4.424036 4.641588 31 C 3.710747 3.113914 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577861 4.880653 5.914855 34 H 4.332838 2.645477 1.924004 2.496189 3.096270 35 H 4.931219 2.743123 2.169647 1.093842 2.155545 36 H 8.126036 5.746072 5.880037 4.951644 5.674307 37 H 8.595621 6.557723 6.822866 6.312832 7.049860 38 H 10.069693 8.353887 8.565199 8.278063 8.865380 39 H 8.606314 7.310204 6.957038 7.078430 7.210497 40 H 6.832216 5.163119 4.640642 4.613834 4.784986 41 H 3.981556 3.819017 2.722644 3.864017 3.820954 42 H 5.553793 6.132875 5.436723 6.177139 6.065359 43 H 5.064021 5.079076 4.700319 5.098261 5.354079 44 H 2.736726 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057204 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613037 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722966 3.030875 2.503318 3.718858 1.402549 22 C 5.979242 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314059 6.775110 27 C 4.875676 7.243429 6.564561 10.553811 7.385977 28 C 6.130566 8.535668 7.917331 11.890659 8.766154 29 C 6.579040 8.991055 8.560668 12.937363 9.560424 30 C 5.872797 8.217197 7.969605 12.752486 9.104711 31 C 4.530557 6.854905 6.616137 11.508987 7.774887 32 H 6.732512 7.881460 6.995802 8.833179 7.081982 33 H 5.738239 7.638295 7.222406 11.280771 8.078418 34 H 2.456341 4.208230 3.193649 7.119456 3.801505 35 H 2.118839 4.260535 4.331867 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606805 2.938854 37 H 4.829083 2.744606 2.729523 4.584516 2.162161 38 H 6.867991 5.073090 4.649780 2.672765 3.408477 39 H 6.186013 5.882178 4.633841 2.675365 3.408082 40 H 3.779265 4.031205 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791644 6.922745 42 H 7.643646 10.057944 9.637375 13.955937 10.631108 43 H 6.516693 8.774817 8.669026 13.644163 9.878809 44 H 3.395143 5.153347 5.022541 9.905041 6.144478 45 H 2.546477 3.916760 3.536376 8.150708 4.488630 46 H 2.767613 4.804088 4.193184 8.574664 5.087831 47 H 2.691686 4.484100 4.393339 9.424733 5.576525 48 H 3.436137 5.708158 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045111 9.089720 9.051080 7.944785 6.731790 27 C 8.715123 9.626717 9.389012 8.169876 7.082042 28 C 10.098530 11.010781 10.749380 9.508560 8.444397 29 C 10.856252 11.868235 11.733485 10.547298 9.401784 30 C 10.335009 11.446567 11.474316 10.382482 9.148623 31 C 8.979808 10.114765 10.203110 9.163165 7.898205 32 H 7.841730 8.290609 8.035547 7.286138 6.779565 33 H 9.094795 10.055914 10.113134 9.207995 8.153803 34 H 5.126609 6.019085 5.867298 4.751590 3.563660 35 H 6.803728 8.074421 8.405834 7.547957 6.172330 36 H 2.933484 4.253050 5.274650 5.284433 4.287793 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269414 9.066386 8.697491 7.426883 6.440321 42 H 11.933847 12.934969 12.771600 11.564918 10.440995 43 H 11.062529 12.226327 12.337345 11.291468 10.024942 44 H 7.106619 8.266934 8.584633 7.808219 6.570917 45 H 5.425542 6.531660 6.839305 6.122526 4.929107 46 H 6.445981 7.431449 7.308690 6.148404 4.918912 47 H 6.776872 7.930193 8.081764 7.112738 5.802153 48 H 7.834089 8.936217 8.936425 7.821869 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668395 5.665730 6.508019 7.280142 7.282978 33 H 3.139216 3.621655 4.036798 4.063077 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302248 8.319304 9.606203 10.030532 9.211743 37 H 8.342851 9.153801 10.523842 11.167530 10.521933 38 H 10.066843 10.649166 12.035344 12.863312 12.395608 39 H 8.171944 8.212988 9.498150 10.629549 10.606146 40 H 5.914459 6.148834 7.488516 8.494857 8.333497 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970035 4.038899 45 H 3.461929 4.492439 5.717570 6.137522 5.430520 46 H 3.323271 3.655702 4.738558 5.443714 5.226127 47 H 4.009957 4.730030 5.643922 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528042 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951185 4.913305 0.000000 35 H 2.828816 7.122951 4.811890 3.496324 0.000000 36 H 7.851824 8.679499 8.565689 5.249565 5.203898 37 H 9.143873 8.289815 9.273516 5.652598 6.815300 38 H 11.048027 9.038238 10.897373 7.041275 8.943652 39 H 9.463358 7.351801 9.479927 5.038560 8.087419 40 H 7.142125 6.430619 7.563420 2.781942 5.629961 41 H 3.369128 5.308153 4.159710 3.167093 4.521331 42 H 3.390762 8.069730 4.830281 6.932728 6.061382 43 H 2.135737 8.075743 4.155201 6.558952 4.571771 44 H 2.797204 5.152398 2.705776 3.635798 2.575767 45 H 4.102272 4.582242 3.800279 2.549826 3.015033 46 H 4.249168 7.395451 6.230513 2.672551 3.062344 47 H 4.431903 8.581358 6.845223 3.908531 2.517634 48 H 3.069277 7.893232 5.738730 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.715543 2.459457 0.000000 39 H 6.298268 4.957898 4.302202 0.000000 40 H 4.757932 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819045 10.110454 7.368346 5.462812 42 H 11.093414 12.250829 13.935285 11.606039 9.513846 43 H 9.719738 11.165978 13.144017 11.567583 9.251582 44 H 6.045231 7.113514 9.073823 8.325109 6.128014 45 H 4.822871 5.519122 7.348655 6.698221 4.618254 46 H 5.815422 6.883760 8.458291 6.373311 4.036043 47 H 5.374427 6.967106 8.861977 7.529170 5.141308 48 H 6.704222 8.114519 9.926685 8.087033 5.700429 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518984 0.000000 45 H 4.568348 7.196537 6.079197 1.773519 0.000000 46 H 3.496671 6.399382 6.061014 4.768276 4.400703 47 H 4.899461 6.879769 5.990691 4.923654 4.818291 48 H 3.557225 5.138039 4.550294 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821316372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000026 0.000017 -0.000023 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2436 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000000996 -0.000000715 2 9 -0.000000033 -0.000000179 -0.000000172 3 9 0.000000941 0.000001267 0.000000566 4 8 0.000000254 0.000000329 0.000000099 5 7 -0.000000532 0.000000283 0.000000551 6 7 -0.000000651 0.000000241 0.000000914 7 7 -0.000000885 0.000000613 0.000001130 8 7 0.000000064 -0.000000258 -0.000000459 9 7 -0.000000327 -0.000000074 0.000000103 10 6 -0.000000876 0.000000715 0.000000840 11 6 -0.000000599 0.000000567 0.000000642 12 6 -0.000000355 -0.000000041 0.000000153 13 6 -0.000000018 -0.000000069 0.000000046 14 6 0.000000317 -0.000000180 -0.000000427 15 6 0.000000711 -0.000000116 -0.000000562 16 6 0.000000200 -0.000000513 -0.000000498 17 6 -0.000000285 -0.000000955 -0.000000705 18 6 -0.000000176 -0.000000654 -0.000000333 19 6 -0.000000330 -0.000000144 -0.000000030 20 6 -0.000000203 -0.000000487 -0.000000383 21 6 -0.000000430 -0.000000789 -0.000000298 22 6 -0.000000481 -0.000000677 -0.000000291 23 6 -0.000000180 -0.000000321 -0.000000068 24 6 0.000000078 -0.000000037 0.000000079 25 6 0.000000091 -0.000000121 -0.000000188 26 6 0.000000366 0.000000302 0.000000113 27 6 0.000000562 0.000000683 0.000000279 28 6 0.000000700 0.000000932 0.000000315 29 6 0.000000691 0.000000721 0.000000289 30 6 0.000000387 0.000000386 0.000000107 31 6 0.000000214 0.000000219 -0.000000069 32 1 -0.000001006 0.000000748 0.000001224 33 1 -0.000000561 0.000000422 0.000000708 34 1 0.000000132 0.000000174 0.000000051 35 1 0.000000195 -0.000000424 -0.000000458 36 1 -0.000000400 -0.000001225 -0.000000847 37 1 -0.000000656 -0.000001066 -0.000000521 38 1 -0.000000706 -0.000000858 -0.000000354 39 1 0.000000205 0.000000277 0.000000085 40 1 0.000000297 0.000000073 -0.000000153 41 1 0.000000606 0.000000812 0.000000373 42 1 0.000000791 0.000000929 0.000000348 43 1 0.000000358 0.000000243 0.000000016 44 1 -0.000000490 -0.000000208 0.000000105 45 1 -0.000000543 -0.000000257 0.000000162 46 1 0.000000915 0.000000051 -0.000000437 47 1 0.000000894 -0.000000357 -0.000000818 48 1 0.000000911 0.000000019 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000046 Search for a local minimum. Step number 188 out of a maximum of 270 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 188 DE= -6.82D-12 DEPred=-3.23D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.76128253D-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= 2.47670436D-03 Quartic linear search produced a step of -0.43364. Iteration 1 RMS(Cart)= 0.00002176 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 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2.64919 R35 2.61765 -0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 0.00000 2.64996 R38 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 -0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 -0.00000 0.00000 0.00000 1.56326 A2 1.86235 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2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 -0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 -0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 -0.00000 0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 -0.00000 0.00000 2.06347 A76 2.09850 -0.00000 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D101 -3.12636 -0.00000 -0.00000 -0.00000 -0.00000 -3.12636 D102 0.01108 -0.00000 -0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 -0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 -0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.843402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961555 7.975968 6.687834 2 9 0 -2.023076 10.801307 2.789511 3 9 0 2.366683 9.389056 -0.064354 4 8 0 1.086728 8.436995 4.451644 5 7 0 1.114467 11.198079 5.101790 6 7 0 2.091487 10.926240 5.993004 7 7 0 2.730200 12.591046 4.598078 8 7 0 -0.482871 7.381288 6.490170 9 7 0 3.758076 4.204111 11.986492 10 6 0 3.034032 11.786238 5.648973 11 6 0 1.514394 12.187882 4.279504 12 6 0 -0.113718 10.439113 5.102063 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347733 8.334935 4.370520 15 6 0 -1.352032 7.106937 3.450613 16 6 0 -1.466691 7.890382 5.802418 17 6 0 -2.180344 7.281635 8.048480 18 6 0 -0.859627 7.036329 7.770413 19 6 0 2.978130 4.688856 11.273373 20 6 0 0.127340 6.443666 8.683989 21 6 0 -0.105072 6.381614 10.065755 22 6 0 0.823511 5.805760 10.917170 23 6 0 2.016630 5.283158 10.397746 24 6 0 2.264224 5.348860 9.020063 25 6 0 1.326462 5.924087 8.176596 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174314 9.306648 1.956446 28 6 0 1.280409 9.737410 0.642401 29 6 0 0.304996 10.513591 0.034951 30 6 0 -0.814914 10.866132 0.781476 31 6 0 -0.918333 10.434428 2.093902 32 1 0 3.973732 11.838098 6.182014 33 1 0 0.894722 12.578360 3.484232 34 1 0 0.938637 8.021953 5.322107 35 1 0 -2.212217 8.961753 4.133337 36 1 0 -2.730395 7.073632 8.954856 37 1 0 -1.012212 6.804188 10.485763 38 1 0 0.637319 5.764878 11.985032 39 1 0 3.188297 4.946566 8.618755 40 1 0 1.513918 5.969484 7.109683 41 1 0 1.956508 8.704834 2.401819 42 1 0 0.423445 10.832040 -0.994594 43 1 0 -1.610089 11.470831 0.359337 44 1 0 -0.937214 11.094419 4.812065 45 1 0 -0.271820 10.114799 6.132280 46 1 0 -0.462528 6.499241 3.630767 47 1 0 -2.238529 6.494182 3.634457 48 1 0 -1.357607 7.412357 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905121 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647762 4.245414 4.789461 0.000000 5 N 5.432448 3.917683 5.615127 2.836731 0.000000 6 N 5.892379 5.216092 6.255417 3.095427 1.350085 7 N 7.619850 5.391449 5.667728 4.469740 2.191957 8 N 2.556675 5.269122 7.423805 2.780962 4.364285 9 N 9.351797 12.709413 13.192517 9.045846 10.163827 10 C 7.179447 5.892449 6.231688 4.054999 2.080882 11 C 6.601090 4.081221 5.237263 3.779111 1.347518 12 C 4.085576 3.020717 5.826395 2.423343 1.443769 13 C 4.035297 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718249 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330054 9.535972 4.994582 5.905701 18 C 2.544208 6.351225 8.793632 4.094434 5.323416 19 C 8.192199 11.590946 12.288604 8.010114 9.161423 20 C 3.984200 7.639254 9.498604 4.775619 6.034155 21 C 4.702319 8.726750 10.852345 6.096165 7.023288 22 C 6.076496 9.955771 11.653980 6.985392 7.936019 23 C 6.767348 10.230075 11.244397 6.794669 7.990453 24 C 6.296804 9.323620 9.942852 5.638575 7.133594 25 C 4.981336 8.001710 9.000073 4.499716 6.108549 26 C 5.261459 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670733 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833948 3.618052 2.350530 4.942726 5.176546 30 C 6.917094 2.344368 3.608288 4.794485 4.743186 31 C 5.596695 1.356071 4.067210 3.683607 3.709829 32 H 7.954251 6.967476 6.899096 4.785026 3.122804 33 H 6.805583 3.486273 4.993074 4.257189 2.137746 34 H 4.132653 4.786502 5.737791 0.975652 3.188610 35 H 2.838791 2.285958 6.226518 3.355553 4.123819 36 H 2.450925 7.239292 10.615439 6.058722 6.829359 37 H 4.426880 8.731043 11.375563 6.594103 7.267476 38 H 6.775036 10.816697 12.700908 8.005880 8.782162 39 H 7.122247 9.768137 9.788112 5.827907 7.466675 40 H 4.922783 7.383815 7.992964 3.651886 5.615105 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354618 2.554323 4.508660 5.764023 5.476171 44 H 4.164277 2.314247 6.132166 3.359784 2.074628 45 H 3.481079 3.835661 6.773970 2.735912 2.038921 46 H 4.215627 4.653041 5.478082 2.613222 5.170097 47 H 3.470097 4.394506 6.577953 3.936960 5.960058 48 H 4.611231 3.475403 4.884448 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409215 6.406670 0.000000 9 N 9.158953 11.224343 7.634765 0.000000 10 C 1.321493 1.358091 5.699105 9.908432 0.000000 11 C 2.204736 1.319930 5.655038 11.321324 2.084722 12 C 2.427756 3.601762 3.378374 10.062872 3.467303 13 C 3.305712 4.411514 2.978563 10.030040 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173266 10.363437 6.779838 16 C 4.681174 6.415651 1.303872 8.895479 5.954641 17 C 5.979689 8.013026 2.306442 7.761696 7.296493 18 C 5.196120 7.335220 1.378391 6.864398 6.497902 19 C 8.220303 10.347253 6.488971 1.162684 9.055928 20 C 5.585047 7.826867 2.462587 5.394847 6.797298 21 C 6.485815 8.745931 3.731875 4.832666 7.653228 22 C 7.216265 9.466070 4.877217 3.510043 8.270817 23 C 7.159031 9.356846 5.091051 2.592506 8.116403 24 C 6.348235 8.498255 4.251782 3.513082 7.307303 25 C 5.511340 7.695753 2.870740 4.835946 6.608289 26 C 4.061642 4.396076 4.436533 11.371209 4.692275 27 C 4.445007 4.492914 5.196916 11.546148 4.820962 28 C 5.540769 5.088469 6.546516 12.862528 5.686709 29 C 6.233797 5.569521 7.218166 13.948929 6.370598 30 C 5.967479 5.487223 6.696535 13.814744 6.273238 31 C 4.950142 4.922773 5.370146 12.591624 5.485173 32 H 2.100013 2.149920 6.310264 9.592509 1.081600 33 H 3.233526 2.147043 6.159788 12.272541 3.144870 34 H 3.195943 4.960900 1.948206 8.181636 4.320575 35 H 5.083251 6.149410 3.323127 10.952242 6.148008 36 H 6.845853 8.901768 3.349730 7.715259 8.146542 37 H 6.841721 9.064117 4.071610 5.636331 8.036632 38 H 8.041061 10.273452 5.836190 3.489287 9.063479 39 H 6.622239 8.649495 4.892465 3.495359 7.458184 40 H 5.113706 7.185582 2.522727 5.651199 6.187006 41 H 4.224864 4.530430 4.941352 10.740955 4.604359 42 H 7.184550 6.300253 8.291610 14.951849 7.201572 43 H 6.762873 6.169272 7.455341 14.724576 7.046105 44 H 3.255139 3.966814 4.099976 10.999749 4.117016 45 H 2.502610 4.183026 2.764907 9.243814 3.735767 46 H 5.630406 6.945451 2.992425 9.638426 6.652174 47 H 6.629851 7.923925 3.467621 10.533764 7.737185 48 H 6.094500 6.953718 4.181366 11.328557 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206076 4.787691 4.820751 3.915364 4.675148 18 C 6.660399 4.388099 4.276858 3.672042 4.348346 19 C 10.358191 8.983877 8.944993 8.925040 9.262450 20 C 7.370172 5.371397 5.292236 4.935459 5.478750 21 C 8.355604 6.411054 6.535324 6.147794 6.770606 22 C 9.234035 7.494119 7.604134 7.346403 7.885145 23 C 9.239066 7.691977 7.643402 7.547167 7.933266 24 C 8.355080 6.849526 6.613096 6.601600 6.869273 25 C 7.379551 5.649100 5.356446 5.239248 5.559530 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716687 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084929 4.352898 5.125936 5.100762 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623567 7.629430 33 H 1.081168 2.865434 3.577862 4.880652 5.914854 34 H 4.332838 2.645475 1.924004 2.496189 3.096273 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126051 5.746083 5.880041 4.951644 5.674301 37 H 8.595670 6.557758 6.822889 6.312840 7.049856 38 H 10.069727 8.353909 8.565213 8.278068 8.865379 39 H 8.606260 7.310164 6.957016 7.078426 7.210512 40 H 6.832158 5.163073 4.640613 4.613829 4.785004 41 H 3.981557 3.819016 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065358 43 H 5.064016 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722969 3.030873 2.503319 3.718857 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429825 2.802349 24 C 5.543672 4.943053 3.763990 2.454113 2.424421 25 C 4.159897 3.762584 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763373 10.314057 6.775111 27 C 4.875676 7.243431 6.564562 10.553809 7.385977 28 C 6.130567 8.535670 7.917332 11.890657 8.766154 29 C 6.579041 8.991057 8.560670 12.937361 9.560424 30 C 5.872799 8.217200 7.969607 12.752483 9.104711 31 C 4.530559 6.854910 6.616139 11.508984 7.774887 32 H 6.732515 7.881479 6.995810 8.833166 7.081985 33 H 5.738240 7.638305 7.222410 11.280762 8.078418 34 H 2.456341 4.208233 3.193651 7.119454 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606809 2.938856 37 H 4.829088 2.744601 2.729524 4.584515 2.162161 38 H 6.867994 5.073088 4.649780 2.672765 3.408477 39 H 6.186010 5.882182 4.633841 2.675365 3.408082 40 H 3.779262 4.031210 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791642 6.922746 42 H 7.643647 10.057946 9.637377 13.955935 10.631109 43 H 6.516695 8.774821 8.669028 13.644160 9.878810 44 H 3.395143 5.153356 5.022542 9.905031 6.144475 45 H 2.546480 3.916773 3.536379 8.150697 4.488627 46 H 2.767613 4.804084 4.193187 8.574674 5.087837 47 H 2.691684 4.484091 4.393338 9.424742 5.576528 48 H 3.436137 5.708153 5.405110 10.243398 6.527926 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045122 9.089728 9.051078 7.944773 6.731777 27 C 8.715134 9.626726 9.389010 8.169864 7.082029 28 C 10.098541 11.010790 10.749378 9.508548 8.444385 29 C 10.856262 11.868244 11.733484 10.547287 9.401772 30 C 10.335019 11.446575 11.474315 10.382471 9.148612 31 C 8.979819 10.114774 10.203109 9.163153 7.898193 32 H 7.841767 8.290639 8.035539 7.286093 6.779523 33 H 9.094818 10.055931 10.113127 9.207966 8.153774 34 H 5.126621 6.019094 5.867297 4.751577 3.563644 35 H 6.803732 8.074424 8.405833 7.547954 6.172326 36 H 2.933480 4.253048 5.274654 5.284439 4.287800 37 H 1.085300 2.133740 3.390451 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269425 9.066395 8.697490 7.426871 6.440308 42 H 11.933857 12.934977 12.771598 11.564907 10.440985 43 H 11.062539 12.226335 12.337343 11.291457 10.024931 44 H 7.106634 8.266944 8.584624 7.808194 6.570892 45 H 5.425560 6.531672 6.839295 6.122498 4.929077 46 H 6.445982 7.431452 7.308699 6.148420 4.918927 47 H 6.776866 7.930190 8.081772 7.112756 5.802171 48 H 7.834090 8.936220 8.936432 7.821880 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665722 6.508010 7.280133 7.282971 33 H 3.139216 3.621658 4.036800 4.063076 3.627599 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302252 8.319307 9.606205 10.030535 9.211746 37 H 8.342872 9.153822 10.523862 11.167550 10.521954 38 H 10.066857 10.649180 12.035358 12.863326 12.395622 39 H 8.171922 8.212966 9.498129 10.629529 10.606126 40 H 5.914434 6.148808 7.488493 8.494835 8.333476 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323269 3.655699 4.738554 5.443711 5.226124 47 H 4.009956 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193272 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951183 4.913305 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851829 8.679523 8.565701 5.249569 5.203898 37 H 9.143894 8.289882 9.273559 5.652619 6.815307 38 H 11.048041 9.038289 10.897403 7.041289 8.943656 39 H 9.463337 7.351723 9.479879 5.038538 8.087414 40 H 7.142103 6.430543 7.563369 2.781906 5.629955 41 H 3.369128 5.308146 4.159714 3.167092 4.521331 42 H 3.390762 8.069720 4.830281 6.932728 6.061383 43 H 2.135737 8.075736 4.155197 6.558952 4.571773 44 H 2.797206 5.152399 2.705774 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549822 3.015034 46 H 4.249165 7.395449 6.230513 2.672554 3.062344 47 H 4.431903 8.581356 6.845222 3.908533 2.517634 48 H 3.069276 7.893230 5.738729 3.764920 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.715538 2.459456 0.000000 39 H 6.298276 4.957898 4.302202 0.000000 40 H 4.757941 4.298369 4.957753 2.475319 0.000000 41 H 8.220108 8.819065 10.110469 7.368322 5.462784 42 H 11.093417 12.250848 13.935299 11.606019 9.513826 43 H 9.719743 11.165998 13.144030 11.567564 9.251563 44 H 6.045241 7.113547 9.073842 8.325072 6.127973 45 H 4.822886 5.519161 7.348677 6.698179 4.618205 46 H 5.815416 6.883757 8.458291 6.373331 4.036067 47 H 5.374416 6.967091 8.861969 7.529195 5.141339 48 H 6.704215 8.114517 9.926686 8.087048 5.700444 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399379 6.061011 4.768275 4.400704 47 H 4.899461 6.879769 5.990692 4.923653 4.818292 48 H 3.557226 5.138039 4.550292 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822013765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000011 -0.000008 0.000010 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2638 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2945 914. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 -0.000000980 -0.000000781 2 9 -0.000000002 -0.000000197 -0.000000156 3 9 0.000000947 0.000001270 0.000000551 4 8 0.000000251 0.000000318 0.000000130 5 7 -0.000000670 0.000000233 0.000000504 6 7 -0.000000643 0.000000334 0.000000768 7 7 -0.000000837 0.000000653 0.000001121 8 7 0.000000082 -0.000000365 -0.000000306 9 7 -0.000000281 -0.000000113 0.000000142 10 6 -0.000000777 0.000000699 0.000000973 11 6 -0.000000595 0.000000506 0.000000722 12 6 -0.000000434 -0.000000091 0.000000150 13 6 0.000000106 0.000000117 0.000000023 14 6 0.000000288 -0.000000252 -0.000000369 15 6 0.000000760 -0.000000146 -0.000000567 16 6 -0.000000011 -0.000000448 -0.000000521 17 6 -0.000000147 -0.000000970 -0.000000743 18 6 -0.000000183 -0.000000651 -0.000000322 19 6 -0.000000302 -0.000000159 0.000000006 20 6 -0.000000154 -0.000000485 -0.000000424 21 6 -0.000000438 -0.000000754 -0.000000401 22 6 -0.000000485 -0.000000634 -0.000000256 23 6 -0.000000246 -0.000000279 -0.000000143 24 6 -0.000000007 -0.000000023 -0.000000084 25 6 0.000000074 -0.000000156 -0.000000097 26 6 0.000000297 0.000000315 0.000000098 27 6 0.000000545 0.000000701 0.000000280 28 6 0.000000693 0.000000925 0.000000355 29 6 0.000000658 0.000000744 0.000000285 30 6 0.000000423 0.000000375 0.000000075 31 6 0.000000247 0.000000164 -0.000000005 32 1 -0.000000973 0.000000775 0.000001230 33 1 -0.000000569 0.000000403 0.000000706 34 1 0.000000153 0.000000163 0.000000079 35 1 0.000000175 -0.000000430 -0.000000468 36 1 -0.000000378 -0.000001232 -0.000000849 37 1 -0.000000646 -0.000001026 -0.000000514 38 1 -0.000000695 -0.000000840 -0.000000322 39 1 0.000000198 0.000000248 0.000000102 40 1 0.000000276 0.000000048 -0.000000114 41 1 0.000000600 0.000000823 0.000000366 42 1 0.000000789 0.000000927 0.000000350 43 1 0.000000351 0.000000242 0.000000010 44 1 -0.000000479 -0.000000223 0.000000095 45 1 -0.000000526 -0.000000245 0.000000100 46 1 0.000000879 0.000000063 -0.000000451 47 1 0.000000872 -0.000000371 -0.000000820 48 1 0.000000911 0.000000022 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 Search for a local minimum. Step number 189 out of a maximum of 270 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 189 DE= 3.68D-11 DEPred=-1.84D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.23908707D-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= 2.47670432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001063 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 -0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 0.00000 0.00000 -0.00000 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0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.404092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975975 6.687836 2 9 0 -2.023078 10.801302 2.789508 3 9 0 2.366687 9.389061 -0.064351 4 8 0 1.086731 8.436999 4.451646 5 7 0 1.114461 11.198084 5.101790 6 7 0 2.091482 10.926248 5.993005 7 7 0 2.730191 12.591055 4.598079 8 7 0 -0.482870 7.381285 6.490170 9 7 0 3.758071 4.204097 11.986489 10 6 0 3.034024 11.786249 5.648975 11 6 0 1.514386 12.187887 4.279504 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334933 4.370520 15 6 0 -1.352025 7.106934 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180341 7.281643 8.048483 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978126 4.688845 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105063 6.381628 10.065757 22 6 0 0.823518 5.805771 10.917171 23 6 0 2.016628 5.283151 10.397744 24 6 0 2.264214 5.348839 9.020060 25 6 0 1.326454 5.924068 8.176593 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174317 9.306650 1.956447 28 6 0 1.280411 9.737412 0.642402 29 6 0 0.304998 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918334 10.434425 2.093900 32 1 0 3.973724 11.838112 6.182017 33 1 0 0.894714 12.578363 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212216 8.961749 4.133334 36 1 0 -2.730390 7.073643 8.954860 37 1 0 -1.012196 6.804216 10.485766 38 1 0 0.637332 5.764900 11.985035 39 1 0 3.188281 4.946530 8.618750 40 1 0 1.513905 5.969455 7.109678 41 1 0 1.956512 8.704838 2.401821 42 1 0 0.423447 10.832039 -0.994594 43 1 0 -1.610090 11.470826 0.359335 44 1 0 -0.937219 11.094417 4.812064 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462521 6.499240 3.630770 47 1 0 -2.238521 6.494177 3.634457 48 1 0 -1.357599 7.412353 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432440 3.917682 5.615127 2.836731 0.000000 6 N 5.892371 5.216091 6.255418 3.095428 1.350085 7 N 7.619841 5.391448 5.667730 4.469742 2.191958 8 N 2.556675 5.269122 7.423805 2.780963 4.364289 9 N 9.351797 12.709416 13.192519 9.045848 10.163838 10 C 7.179439 5.892449 6.231689 4.055000 2.080883 11 C 6.601082 4.081220 5.237263 3.779112 1.347518 12 C 4.085568 3.020717 5.826395 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718254 3.812575 5.602848 2.952739 5.054448 16 C 1.739513 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330051 9.535972 4.994581 5.905695 18 C 2.544208 6.351224 8.793632 4.094434 5.323416 19 C 8.192198 11.590949 12.288606 8.010116 9.161432 20 C 3.984200 7.639254 9.498605 4.775619 6.034157 21 C 4.702320 8.726746 10.852341 6.096160 7.023280 22 C 6.076496 9.955769 11.653976 6.985388 7.936015 23 C 6.767347 10.230077 11.244398 6.794671 7.990461 24 C 6.296803 9.323626 9.942858 5.638582 7.133613 25 C 4.981335 8.001716 9.000079 4.499724 6.108567 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670734 28 C 7.592377 4.081050 1.341955 4.029755 4.695449 29 C 7.833947 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743186 31 C 5.596692 1.356071 4.067210 3.683607 3.709829 32 H 7.954243 6.967476 6.899097 4.785027 3.122805 33 H 6.805575 3.486273 4.993074 4.257190 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058720 6.829352 37 H 4.426881 8.731034 11.375555 6.594094 7.267458 38 H 6.775037 10.816692 12.700902 8.005874 8.782152 39 H 7.122246 9.768146 9.788123 5.827919 7.466703 40 H 4.922781 7.383825 7.992975 3.651902 5.615134 41 H 6.564184 4.514709 2.591989 2.242776 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354615 2.554323 4.508660 5.764023 5.476171 44 H 4.164267 2.314246 6.132166 3.359784 2.074628 45 H 3.481070 3.835661 6.773970 2.735912 2.038921 46 H 4.215632 4.653042 5.478084 2.613222 5.170097 47 H 3.470105 4.394506 6.577954 3.936960 5.960059 48 H 4.611236 3.475404 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406674 0.000000 9 N 9.158967 11.224358 7.634765 0.000000 10 C 1.321493 1.358091 5.699110 9.908448 0.000000 11 C 2.204736 1.319930 5.655042 11.321336 2.084722 12 C 2.427756 3.601762 3.378376 10.062879 3.467303 13 C 3.305713 4.411515 2.978564 10.030042 4.294137 14 C 4.601690 5.898797 2.479989 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363432 6.779839 16 C 4.681174 6.415651 1.303872 8.895479 5.954641 17 C 5.979683 8.013019 2.306442 7.761695 7.296487 18 C 5.196120 7.335220 1.378391 6.864398 6.497902 19 C 8.220315 10.347266 6.488970 1.162684 9.055942 20 C 5.585051 7.826870 2.462587 5.394847 6.797302 21 C 6.485807 8.745923 3.731873 4.832666 7.653219 22 C 7.216261 9.466066 4.877216 3.510043 8.270812 23 C 7.159041 9.356856 5.091051 2.592507 8.116415 24 C 6.348259 8.498279 4.251782 3.513082 7.307330 25 C 5.511363 7.695775 2.870741 4.835946 6.608314 26 C 4.061643 4.396077 4.436534 11.371211 4.692276 27 C 4.445008 4.492915 5.196916 11.546150 4.820963 28 C 5.540769 5.088470 6.546517 12.862530 5.686710 29 C 6.233797 5.569521 7.218166 13.948931 6.370598 30 C 5.967479 5.487223 6.696536 13.814746 6.273238 31 C 4.950142 4.922773 5.370147 12.591627 5.485173 32 H 2.100013 2.149920 6.310268 9.592527 1.081600 33 H 3.233526 2.147043 6.159791 12.272552 3.144870 34 H 3.195946 4.960903 1.948207 8.181638 4.320578 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845845 8.901760 3.349730 7.715258 8.146533 37 H 6.841700 9.064095 4.071607 5.636332 8.036609 38 H 8.041049 10.273440 5.836188 3.489287 9.063466 39 H 6.622275 8.649532 4.892467 3.495359 7.458224 40 H 5.113742 7.185616 2.522729 5.651199 6.187044 41 H 4.224865 4.530432 4.941353 10.740957 4.604361 42 H 7.184550 6.300254 8.291610 14.951851 7.201572 43 H 6.762873 6.169271 7.455341 14.724579 7.046105 44 H 3.255140 3.966814 4.099978 10.999756 4.117016 45 H 2.502610 4.183026 2.764910 9.243821 3.735767 46 H 5.630407 6.945453 2.992421 9.638419 6.652176 47 H 6.629852 7.923926 3.467617 10.533757 7.737186 48 H 6.094501 6.953719 4.181363 11.328552 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206070 4.787685 4.820749 3.915364 4.675150 18 C 6.660399 4.388098 4.276858 3.672042 4.348346 19 C 10.358201 8.983883 8.944996 8.925040 9.262445 20 C 7.370175 5.371398 5.292237 4.935458 5.478747 21 C 8.355596 6.411047 6.535319 6.147792 6.770606 22 C 9.234031 7.494115 7.604131 7.346402 7.885144 23 C 9.239075 7.691982 7.643404 7.547166 7.933261 24 C 8.355100 6.849539 6.613103 6.601600 6.869266 25 C 7.379570 5.649113 5.356453 5.239248 5.559524 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720395 5.084929 4.352898 5.125935 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641588 31 C 3.710744 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332840 2.645476 1.924004 2.496189 3.096272 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126043 5.746077 5.880039 4.951644 5.674304 37 H 8.595651 6.557743 6.822879 6.312837 7.049858 38 H 10.069716 8.353901 8.565208 8.278066 8.865379 39 H 8.606290 7.310183 6.957026 7.078427 7.210503 40 H 6.832188 5.163094 4.640626 4.613830 4.784994 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132875 5.436723 6.177139 6.065359 43 H 5.064016 5.079076 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917332 11.890658 8.766155 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752485 9.104712 31 C 4.530558 6.854907 6.616139 11.508986 7.774887 32 H 6.732516 7.881473 6.995811 8.833182 7.081990 33 H 5.738239 7.638299 7.222409 11.280771 8.078420 34 H 2.456341 4.208232 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584515 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684853 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395141 5.153349 5.022541 9.905037 6.144476 45 H 2.546478 3.916766 3.536378 8.150704 4.488629 46 H 2.767613 4.804086 4.193185 8.574668 5.087833 47 H 2.691685 4.484096 4.393338 9.424735 5.576525 48 H 3.436137 5.708156 5.405109 10.243393 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045118 9.089725 9.051080 7.944779 6.731783 27 C 8.715129 9.626723 9.389012 8.169870 7.082035 28 C 10.098537 11.010787 10.749380 9.508554 8.444391 29 C 10.856258 11.868241 11.733485 10.547292 9.401778 30 C 10.335015 11.446573 11.474316 10.382476 9.148617 31 C 8.979815 10.114771 10.203110 9.163159 7.898199 32 H 7.841757 8.290634 8.035552 7.286123 6.779549 33 H 9.094810 10.055927 10.113134 9.207983 8.153791 34 H 5.126616 6.019090 5.867298 4.751583 3.563651 35 H 6.803731 8.074423 8.405833 7.547955 6.172327 36 H 2.933482 4.253049 5.274653 5.284437 4.287797 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269421 9.066391 8.697491 7.426877 6.440314 42 H 11.933853 12.934974 12.771600 11.564912 10.440990 43 H 11.062535 12.226332 12.337345 11.291462 10.024936 44 H 7.106628 8.266940 8.584629 7.808206 6.570904 45 H 5.425553 6.531668 6.839301 6.122512 4.929091 46 H 6.445981 7.431449 7.308693 6.148410 4.918918 47 H 6.776868 7.930190 8.081766 7.112745 5.802161 48 H 7.834089 8.936218 8.936428 7.821873 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665724 6.508011 7.280133 7.282971 33 H 3.139217 3.621658 4.036801 4.063077 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319306 9.606204 10.030533 9.211744 37 H 8.342864 9.153813 10.523854 11.167542 10.521945 38 H 10.066852 10.649174 12.035353 12.863320 12.395617 39 H 8.171933 8.212976 9.498139 10.629538 10.606135 40 H 5.914445 6.148820 7.488504 8.494845 8.333486 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323270 3.655701 4.738556 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951186 4.913307 0.000000 35 H 2.828816 7.122950 4.811887 3.496324 0.000000 36 H 7.851826 8.679514 8.565694 5.249567 5.203898 37 H 9.143885 8.289858 9.273542 5.652611 6.815305 38 H 11.048036 9.038275 10.897393 7.041283 8.943655 39 H 9.463347 7.351768 9.479905 5.038548 8.087416 40 H 7.142113 6.430584 7.563395 2.781923 5.629957 41 H 3.369128 5.308148 4.159715 3.167092 4.521331 42 H 3.390762 8.069721 4.830281 6.932728 6.061382 43 H 2.135737 8.075736 4.155197 6.558952 4.571772 44 H 2.797205 5.152399 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015034 46 H 4.249167 7.395450 6.230514 2.672552 3.062344 47 H 4.431903 8.581358 6.845222 3.908532 2.517634 48 H 3.069277 7.893231 5.738729 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.715540 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475319 0.000000 41 H 8.220108 8.819057 10.110463 7.368334 5.462797 42 H 11.093415 12.250840 13.935293 11.606029 9.513835 43 H 9.719740 11.165990 13.144025 11.567573 9.251571 44 H 6.045234 7.113532 9.073834 8.325090 6.127991 45 H 4.822878 5.519145 7.348669 6.698199 4.618227 46 H 5.815419 6.883758 8.458290 6.373320 4.036054 47 H 5.374422 6.967097 8.861971 7.529181 5.141323 48 H 6.704219 8.114518 9.926685 8.087039 5.700436 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820855467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3097 743. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000185 -0.000000976 -0.000000747 2 9 -0.000000006 -0.000000191 -0.000000169 3 9 0.000000945 0.000001267 0.000000553 4 8 0.000000236 0.000000319 0.000000141 5 7 -0.000000558 0.000000260 0.000000567 6 7 -0.000000698 0.000000321 0.000000726 7 7 -0.000000808 0.000000703 0.000001070 8 7 0.000000051 -0.000000328 -0.000000355 9 7 -0.000000342 -0.000000064 0.000000087 10 6 -0.000000866 0.000000637 0.000000994 11 6 -0.000000647 0.000000450 0.000000738 12 6 -0.000000372 -0.000000047 0.000000177 13 6 0.000000076 0.000000057 0.000000034 14 6 0.000000287 -0.000000231 -0.000000406 15 6 0.000000763 -0.000000128 -0.000000555 16 6 0.000000180 -0.000000522 -0.000000411 17 6 -0.000000237 -0.000000987 -0.000000696 18 6 -0.000000111 -0.000000598 -0.000000498 19 6 -0.000000170 -0.000000248 0.000000118 20 6 -0.000000199 -0.000000495 -0.000000336 21 6 -0.000000443 -0.000000764 -0.000000396 22 6 -0.000000572 -0.000000619 -0.000000261 23 6 -0.000000272 -0.000000268 -0.000000111 24 6 0.000000064 -0.000000027 -0.000000094 25 6 0.000000028 -0.000000104 -0.000000196 26 6 0.000000315 0.000000309 0.000000108 27 6 0.000000544 0.000000690 0.000000291 28 6 0.000000714 0.000000916 0.000000344 29 6 0.000000660 0.000000743 0.000000282 30 6 0.000000403 0.000000380 0.000000095 31 6 0.000000241 0.000000181 -0.000000020 32 1 -0.000000954 0.000000775 0.000001234 33 1 -0.000000574 0.000000421 0.000000688 34 1 0.000000142 0.000000174 0.000000043 35 1 0.000000171 -0.000000426 -0.000000473 36 1 -0.000000397 -0.000001232 -0.000000842 37 1 -0.000000631 -0.000001056 -0.000000527 38 1 -0.000000692 -0.000000860 -0.000000314 39 1 0.000000240 0.000000254 0.000000094 40 1 0.000000287 0.000000065 -0.000000105 41 1 0.000000597 0.000000820 0.000000367 42 1 0.000000791 0.000000930 0.000000341 43 1 0.000000354 0.000000245 0.000000010 44 1 -0.000000489 -0.000000215 0.000000099 45 1 -0.000000528 -0.000000245 0.000000094 46 1 0.000000879 0.000000066 -0.000000447 47 1 0.000000875 -0.000000368 -0.000000821 48 1 0.000000909 0.000000021 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000026 Search for a local minimum. Step number 190 out of a maximum of 270 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 190 DE= -1.96D-11 DEPred=-1.40D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.59696666D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.316317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975960 6.687832 2 9 0 -2.023073 10.801314 2.789514 3 9 0 2.366676 9.389048 -0.064357 4 8 0 1.086726 8.436991 4.451643 5 7 0 1.114474 11.198075 5.101788 6 7 0 2.091497 10.926232 5.992999 7 7 0 2.730210 12.591037 4.598072 8 7 0 -0.482872 7.381292 6.490173 9 7 0 3.758081 4.204124 11.986495 10 6 0 3.034043 11.786227 5.648966 11 6 0 1.514401 12.187877 4.279502 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352040 7.106942 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180349 7.281627 8.048478 18 6 0 -0.859630 7.036327 7.770413 19 6 0 2.978133 4.688867 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105086 6.381591 10.065753 22 6 0 0.823499 5.805740 10.917168 23 6 0 2.016632 5.283165 10.397748 24 6 0 2.264237 5.348892 9.020069 25 6 0 1.326473 5.924115 8.176601 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306644 1.956444 28 6 0 1.280405 9.737405 0.642399 29 6 0 0.304994 10.513590 0.034951 30 6 0 -0.814914 10.866135 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973745 11.838084 6.182004 33 1 0 0.894728 12.578359 3.484232 34 1 0 0.938635 8.021951 5.322107 35 1 0 -2.212218 8.961760 4.133341 36 1 0 -2.730401 7.073620 8.954852 37 1 0 -1.012237 6.804142 10.485759 38 1 0 0.637297 5.764839 11.985028 39 1 0 3.188321 4.946619 8.618764 40 1 0 1.513940 5.969530 7.109691 41 1 0 1.956504 8.704826 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470837 0.359341 44 1 0 -0.937208 11.094420 4.812068 45 1 0 -0.271814 10.114798 6.132281 46 1 0 -0.462538 6.499243 3.630765 47 1 0 -2.238538 6.494188 3.634459 48 1 0 -1.357617 7.412363 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789461 0.000000 5 N 5.432459 3.917682 5.615127 2.836731 0.000000 6 N 5.892391 5.216091 6.255415 3.095426 1.350085 7 N 7.619861 5.391446 5.667728 4.469741 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364282 9 N 9.351798 12.709410 13.192516 9.045844 10.163818 10 C 7.179459 5.892448 6.231686 4.054998 2.080882 11 C 6.601101 4.081219 5.237263 3.779112 1.347518 12 C 4.085586 3.020717 5.826395 2.423343 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718243 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253720 17 C 1.715735 6.330058 9.535972 4.994584 5.905710 18 C 2.544209 6.351226 8.793633 4.094435 5.323419 19 C 8.192200 11.590944 12.288604 8.010112 9.161415 20 C 3.984201 7.639254 9.498605 4.775619 6.034154 21 C 4.702319 8.726757 10.852352 6.096173 7.023304 22 C 6.076496 9.955776 11.653986 6.985398 7.936031 23 C 6.767348 10.230073 11.244397 6.794668 7.990447 24 C 6.296806 9.323612 9.942845 5.638564 7.133570 25 C 4.981338 8.001702 9.000066 4.499704 6.108525 26 C 5.261462 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942725 5.176545 30 C 6.917096 2.344368 3.608288 4.794485 4.743185 31 C 5.596699 1.356071 4.067210 3.683607 3.709828 32 H 7.954263 6.967474 6.899092 4.785024 3.122804 33 H 6.805592 3.486271 4.993077 4.257191 2.137746 34 H 4.132655 4.786501 5.737791 0.975652 3.188609 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829370 37 H 4.426880 8.731057 11.375577 6.594119 7.267509 38 H 6.775036 10.816706 12.700919 8.005890 8.782184 39 H 7.122249 9.768123 9.788098 5.827889 7.466637 40 H 4.922785 7.383800 7.992949 3.651861 5.615063 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354621 2.554323 4.508660 5.764023 5.476170 44 H 4.164287 2.314247 6.132166 3.359784 2.074627 45 H 3.481091 3.835661 6.773970 2.735912 2.038921 46 H 4.215621 4.653040 5.478079 2.613221 5.170096 47 H 3.470086 4.394506 6.577952 3.936960 5.960058 48 H 4.611225 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406667 0.000000 9 N 9.158943 11.224332 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908421 0.000000 11 C 2.204736 1.319930 5.655036 11.321314 2.084722 12 C 2.427756 3.601762 3.378371 10.062865 3.467303 13 C 3.305712 4.411514 2.978561 10.030037 4.294135 14 C 4.601689 5.898796 2.479989 10.056641 5.722393 15 C 5.736606 6.932296 3.173270 10.363444 6.779837 16 C 4.681176 6.415652 1.303872 8.895480 5.954643 17 C 5.979699 8.013035 2.306442 7.761697 7.296504 18 C 5.196124 7.335223 1.378391 6.864399 6.497905 19 C 8.220294 10.347243 6.488971 1.162684 9.055918 20 C 5.585046 7.826866 2.462587 5.394848 6.797298 21 C 6.485836 8.745952 3.731877 4.832666 7.653250 22 C 7.216280 9.466086 4.877218 3.510044 8.270833 23 C 7.159024 9.356839 5.091051 2.592507 8.116396 24 C 6.348205 8.498227 4.251780 3.513082 7.307272 25 C 5.511311 7.695726 2.870738 4.835946 6.608260 26 C 4.061641 4.396075 4.436533 11.371207 4.692273 27 C 4.445005 4.492913 5.196915 11.546146 4.820960 28 C 5.540767 5.088467 6.546516 12.862527 5.686706 29 C 6.233795 5.569519 7.218165 13.948928 6.370595 30 C 5.967478 5.487221 6.696535 13.814742 6.273235 31 C 4.950140 4.922771 5.370146 12.591622 5.485170 32 H 2.100013 2.149920 6.310261 9.592496 1.081600 33 H 3.233526 2.147043 6.159786 12.272533 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320572 35 H 5.083251 6.149409 3.323127 10.952241 6.148007 36 H 6.845866 8.901781 3.349730 7.715261 8.146555 37 H 6.841760 9.064156 4.071614 5.636331 8.036673 38 H 8.041087 10.273480 5.836192 3.489287 9.063509 39 H 6.622192 8.649448 4.892463 3.495360 7.458133 40 H 5.113654 7.185534 2.522723 5.651199 6.186954 41 H 4.224863 4.530430 4.941352 10.740954 4.604358 42 H 7.184548 6.300251 8.291610 14.951847 7.201569 43 H 6.762871 6.169269 7.455340 14.724574 7.046102 44 H 3.255140 3.966814 4.099973 10.999742 4.117017 45 H 2.502611 4.183026 2.764903 9.243806 3.735767 46 H 5.630406 6.945450 2.992430 9.638435 6.652173 47 H 6.629851 7.923924 3.467624 10.533771 7.737185 48 H 6.094500 6.953717 4.181369 11.328564 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206085 4.787698 4.820754 3.915364 4.675144 18 C 6.660402 4.388100 4.276859 3.672043 4.348347 19 C 10.358183 8.983870 8.944991 8.925041 9.262457 20 C 7.370171 5.371395 5.292236 4.935459 5.478753 21 C 8.355622 6.411066 6.535332 6.147797 6.770606 22 C 9.234048 7.494127 7.604140 7.346406 7.885147 23 C 9.239060 7.691972 7.643400 7.547168 7.933271 24 C 8.355056 6.849508 6.613086 6.601598 6.869282 25 C 7.379527 5.649081 5.356435 5.239246 5.559539 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391820 4.724888 3.809145 4.772099 4.662100 29 C 4.720394 5.084929 4.352898 5.125935 5.100761 30 C 4.405552 4.397897 3.851229 4.424036 4.641586 31 C 3.710743 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865433 3.577862 4.880652 5.914854 34 H 4.332837 2.645473 1.924003 2.496190 3.096276 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746092 5.880045 4.951643 5.674296 37 H 8.595705 6.557784 6.822904 6.312846 7.049853 38 H 10.069750 8.353924 8.565223 8.278071 8.865379 39 H 8.606220 7.310136 6.957000 7.078423 7.210524 40 H 6.832116 5.163040 4.640593 4.613825 4.785017 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553789 6.132876 5.436723 6.177139 6.065357 43 H 5.064015 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454114 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130566 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937360 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104711 31 C 4.530559 6.854912 6.616141 11.508982 7.774887 32 H 6.732517 7.881491 6.995814 8.833155 7.081985 33 H 5.738241 7.638312 7.222412 11.280754 8.078417 34 H 2.456342 4.208235 3.193653 7.119453 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214514 6.606811 2.938857 37 H 4.829091 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186009 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637378 13.955934 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395144 5.153363 5.022544 9.905025 6.144473 45 H 2.546481 3.916782 3.536381 8.150690 4.488625 46 H 2.767613 4.804081 4.193189 8.574683 5.087842 47 H 2.691683 4.484084 4.393338 9.424749 5.576530 48 H 3.436137 5.708150 5.405111 10.243405 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051077 7.944764 6.731767 27 C 8.715141 9.626732 9.389009 8.169855 7.082020 28 C 10.098549 11.010796 10.749378 9.508540 8.444377 29 C 10.856269 11.868250 11.733483 10.547279 9.401764 30 C 10.335026 11.446581 11.474313 10.382463 9.148604 31 C 8.979826 10.114779 10.203107 9.163145 7.898184 32 H 7.841791 8.290657 8.035531 7.286058 6.779491 33 H 9.094833 10.055942 10.113121 9.207944 8.153753 34 H 5.126629 6.019100 5.867296 4.751567 3.563632 35 H 6.803734 8.074425 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274656 5.284444 4.287804 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269433 9.066401 8.697489 7.426862 6.440299 42 H 11.933864 12.934983 12.771598 11.564899 10.440977 43 H 11.062546 12.226340 12.337342 11.291449 10.024923 44 H 7.106645 8.266951 8.584619 7.808176 6.570875 45 H 5.425573 6.531680 6.839289 6.122478 4.929056 46 H 6.445983 7.431454 7.308707 6.148431 4.918939 47 H 6.776861 7.930188 8.081778 7.112769 5.802184 48 H 7.834090 8.936222 8.936438 7.821888 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508007 7.280129 7.282968 33 H 3.139217 3.621660 4.036803 4.063078 3.627599 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342887 9.153836 10.523876 11.167564 10.521967 38 H 10.066867 10.649191 12.035369 12.863336 12.395632 39 H 8.171907 8.212950 9.498114 10.629515 10.606112 40 H 5.914416 6.148790 7.488477 8.494820 8.333461 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443708 5.226122 47 H 4.009956 4.730029 5.643920 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133150 4.160086 0.000000 34 H 4.437306 4.951180 4.913305 0.000000 35 H 2.828817 7.122948 4.811886 3.496324 0.000000 36 H 7.851832 8.679537 8.565710 5.249571 5.203898 37 H 9.143908 8.289927 9.273590 5.652634 6.815312 38 H 11.048051 9.038323 10.897424 7.041298 8.943659 39 H 9.463323 7.351665 9.479843 5.038522 8.087410 40 H 7.142087 6.430487 7.563331 2.781881 5.629951 41 H 3.369128 5.308144 4.159717 3.167093 4.521331 42 H 3.390762 8.069717 4.830282 6.932728 6.061383 43 H 2.135737 8.075733 4.155196 6.558952 4.571773 44 H 2.797206 5.152399 2.705773 3.635794 2.575764 45 H 4.102273 4.582243 3.800278 2.549820 3.015033 46 H 4.249164 7.395447 6.230513 2.672557 3.062344 47 H 4.431903 8.581356 6.845221 3.908535 2.517635 48 H 3.069275 7.893229 5.738729 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819080 10.110480 7.368307 5.462765 42 H 11.093418 12.250862 13.935309 11.606005 9.513811 43 H 9.719745 11.166012 13.144039 11.567550 9.251548 44 H 6.045249 7.113571 9.073856 8.325045 6.127943 45 H 4.822896 5.519189 7.348692 6.698150 4.618170 46 H 5.815412 6.883755 8.458292 6.373347 4.036085 47 H 5.374407 6.967080 8.861963 7.529214 5.141361 48 H 6.704211 8.114516 9.926687 8.087059 5.700455 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768274 4.400704 47 H 4.899460 6.879769 5.990692 4.923653 4.818292 48 H 3.557227 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822308444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000010 0.000013 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2456 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2605 481. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000000976 -0.000000784 2 9 0.000000021 -0.000000206 -0.000000178 3 9 0.000000937 0.000001279 0.000000547 4 8 0.000000234 0.000000335 0.000000147 5 7 -0.000000617 0.000000234 0.000000470 6 7 -0.000000660 0.000000379 0.000000719 7 7 -0.000000855 0.000000671 0.000001082 8 7 0.000000103 -0.000000350 -0.000000350 9 7 -0.000000331 -0.000000079 0.000000096 10 6 -0.000000798 0.000000637 0.000001034 11 6 -0.000000573 0.000000502 0.000000796 12 6 -0.000000430 -0.000000107 0.000000168 13 6 0.000000150 0.000000131 -0.000000007 14 6 0.000000245 -0.000000298 -0.000000337 15 6 0.000000786 -0.000000124 -0.000000541 16 6 -0.000000045 -0.000000446 -0.000000524 17 6 -0.000000296 -0.000000953 -0.000000699 18 6 -0.000000142 -0.000000631 -0.000000431 19 6 -0.000000306 -0.000000158 -0.000000005 20 6 -0.000000133 -0.000000520 -0.000000290 21 6 -0.000000447 -0.000000740 -0.000000395 22 6 -0.000000418 -0.000000664 -0.000000297 23 6 -0.000000261 -0.000000276 -0.000000117 24 6 0.000000007 -0.000000041 -0.000000012 25 6 0.000000093 -0.000000174 -0.000000134 26 6 0.000000280 0.000000330 0.000000096 27 6 0.000000549 0.000000703 0.000000272 28 6 0.000000735 0.000000883 0.000000395 29 6 0.000000638 0.000000771 0.000000265 30 6 0.000000414 0.000000377 0.000000078 31 6 0.000000232 0.000000158 0.000000042 32 1 -0.000000960 0.000000790 0.000001226 33 1 -0.000000582 0.000000398 0.000000688 34 1 0.000000157 0.000000159 0.000000077 35 1 0.000000170 -0.000000443 -0.000000474 36 1 -0.000000357 -0.000001245 -0.000000845 37 1 -0.000000634 -0.000001011 -0.000000524 38 1 -0.000000693 -0.000000833 -0.000000321 39 1 0.000000196 0.000000242 0.000000097 40 1 0.000000267 0.000000049 -0.000000129 41 1 0.000000594 0.000000831 0.000000364 42 1 0.000000790 0.000000928 0.000000341 43 1 0.000000348 0.000000243 0.000000003 44 1 -0.000000493 -0.000000215 0.000000083 45 1 -0.000000525 -0.000000242 0.000000109 46 1 0.000000863 0.000000062 -0.000000460 47 1 0.000000872 -0.000000373 -0.000000828 48 1 0.000000912 0.000000016 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000024 Search for a local minimum. Step number 191 out of a maximum of 270 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 191 DE= -1.82D-11 DEPred=-8.32D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.42118601D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 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2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 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0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.448986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975975 6.687836 2 9 0 -2.023077 10.801303 2.789509 3 9 0 2.366686 9.389060 -0.064352 4 8 0 1.086731 8.436998 4.451646 5 7 0 1.114462 11.198083 5.101790 6 7 0 2.091483 10.926247 5.993005 7 7 0 2.730192 12.591055 4.598079 8 7 0 -0.482870 7.381286 6.490170 9 7 0 3.758072 4.204098 11.986489 10 6 0 3.034025 11.786248 5.648974 11 6 0 1.514387 12.187887 4.279504 12 6 0 -0.113721 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334933 4.370520 15 6 0 -1.352026 7.106934 3.450614 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180341 7.281642 8.048483 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978126 4.688846 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105065 6.381626 10.065757 22 6 0 0.823517 5.805769 10.917171 23 6 0 2.016628 5.283151 10.397745 24 6 0 2.264215 5.348841 9.020060 25 6 0 1.326455 5.924071 8.176594 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174317 9.306650 1.956447 28 6 0 1.280411 9.737412 0.642402 29 6 0 0.304997 10.513590 0.034951 30 6 0 -0.814915 10.866129 0.781475 31 6 0 -0.918333 10.434426 2.093901 32 1 0 3.973725 11.838111 6.182016 33 1 0 0.894715 12.578364 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212216 8.961749 4.133335 36 1 0 -2.730391 7.073642 8.954860 37 1 0 -1.012198 6.804212 10.485766 38 1 0 0.637330 5.764897 11.985034 39 1 0 3.188283 4.946535 8.618751 40 1 0 1.513907 5.969459 7.109679 41 1 0 1.956512 8.704838 2.401820 42 1 0 0.423446 10.832039 -0.994594 43 1 0 -1.610090 11.470827 0.359335 44 1 0 -0.937218 11.094417 4.812064 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462522 6.499240 3.630770 47 1 0 -2.238522 6.494177 3.634457 48 1 0 -1.357600 7.412353 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432441 3.917682 5.615127 2.836732 0.000000 6 N 5.892372 5.216091 6.255418 3.095428 1.350085 7 N 7.619842 5.391448 5.667730 4.469742 2.191958 8 N 2.556675 5.269122 7.423805 2.780963 4.364288 9 N 9.351797 12.709416 13.192519 9.045848 10.163838 10 C 7.179440 5.892449 6.231689 4.055000 2.080883 11 C 6.601083 4.081220 5.237264 3.779112 1.347518 12 C 4.085568 3.020717 5.826395 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718254 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535972 4.994581 5.905696 18 C 2.544208 6.351224 8.793632 4.094434 5.323416 19 C 8.192198 11.590948 12.288606 8.010116 9.161432 20 C 3.984200 7.639254 9.498605 4.775619 6.034158 21 C 4.702320 8.726746 10.852342 6.096161 7.023281 22 C 6.076496 9.955769 11.653977 6.985389 7.936017 23 C 6.767347 10.230077 11.244398 6.794671 7.990461 24 C 6.296804 9.323625 9.942858 5.638581 7.133611 25 C 4.981336 8.001715 9.000079 4.499723 6.108565 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670734 28 C 7.592377 4.081050 1.341955 4.029755 4.695449 29 C 7.833947 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709829 32 H 7.954244 6.967475 6.899097 4.785027 3.122805 33 H 6.805575 3.486272 4.993075 4.257190 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615439 6.058720 6.829353 37 H 4.426881 8.731036 11.375556 6.594095 7.267461 38 H 6.775037 10.816693 12.700903 8.005875 8.782154 39 H 7.122247 9.768144 9.788122 5.827917 7.466700 40 H 4.922782 7.383823 7.992974 3.651900 5.615131 41 H 6.564184 4.514709 2.591989 2.242776 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354615 2.554323 4.508660 5.764023 5.476171 44 H 4.164268 2.314246 6.132166 3.359784 2.074628 45 H 3.481071 3.835661 6.773970 2.735912 2.038921 46 H 4.215631 4.653042 5.478084 2.613222 5.170097 47 H 3.470104 4.394506 6.577954 3.936960 5.960059 48 H 4.611236 3.475405 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406674 0.000000 9 N 9.158966 11.224357 7.634765 0.000000 10 C 1.321493 1.358091 5.699110 9.908448 0.000000 11 C 2.204736 1.319930 5.655042 11.321336 2.084722 12 C 2.427756 3.601762 3.378376 10.062879 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601690 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173264 10.363432 6.779839 16 C 4.681175 6.415651 1.303872 8.895480 5.954641 17 C 5.979684 8.013020 2.306443 7.761696 7.296488 18 C 5.196121 7.335220 1.378391 6.864398 6.497902 19 C 8.220315 10.347266 6.488971 1.162684 9.055942 20 C 5.585051 7.826871 2.462587 5.394847 6.797303 21 C 6.485809 8.745925 3.731874 4.832666 7.653221 22 C 7.216262 9.466068 4.877216 3.510043 8.270814 23 C 7.159041 9.356856 5.091051 2.592507 8.116415 24 C 6.348256 8.498277 4.251782 3.513082 7.307328 25 C 5.511361 7.695773 2.870741 4.835946 6.608311 26 C 4.061643 4.396077 4.436534 11.371211 4.692275 27 C 4.445007 4.492915 5.196916 11.546150 4.820963 28 C 5.540769 5.088470 6.546517 12.862530 5.686710 29 C 6.233797 5.569521 7.218166 13.948932 6.370598 30 C 5.967479 5.487223 6.696536 13.814747 6.273238 31 C 4.950141 4.922773 5.370147 12.591627 5.485172 32 H 2.100013 2.149920 6.310268 9.592527 1.081600 33 H 3.233526 2.147043 6.159791 12.272552 3.144870 34 H 3.195945 4.960903 1.948207 8.181638 4.320578 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845847 8.901761 3.349730 7.715258 8.146535 37 H 6.841704 9.064099 4.071608 5.636332 8.036614 38 H 8.041052 10.273443 5.836189 3.489287 9.063469 39 H 6.622271 8.649528 4.892467 3.495359 7.458220 40 H 5.113737 7.185612 2.522729 5.651199 6.187039 41 H 4.224865 4.530432 4.941353 10.740957 4.604361 42 H 7.184550 6.300254 8.291610 14.951851 7.201572 43 H 6.762873 6.169271 7.455341 14.724579 7.046104 44 H 3.255140 3.966814 4.099978 10.999756 4.117017 45 H 2.502610 4.183026 2.764910 9.243821 3.735767 46 H 5.630407 6.945453 2.992421 9.638419 6.652176 47 H 6.629852 7.923926 3.467618 10.533757 7.737186 48 H 6.094501 6.953718 4.181363 11.328552 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206071 4.787686 4.820749 3.915364 4.675150 18 C 6.660399 4.388098 4.276858 3.672042 4.348346 19 C 10.358201 8.983883 8.944996 8.925040 9.262446 20 C 7.370175 5.371398 5.292237 4.935458 5.478747 21 C 8.355598 6.411049 6.535320 6.147793 6.770606 22 C 9.234032 7.494116 7.604132 7.346402 7.885144 23 C 9.239075 7.691982 7.643404 7.547166 7.933262 24 C 8.355098 6.849537 6.613102 6.601600 6.869267 25 C 7.379568 5.649111 5.356452 5.239248 5.559524 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391821 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084929 4.352898 5.125935 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641588 31 C 3.710744 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332840 2.645475 1.924004 2.496189 3.096272 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126044 5.746077 5.880039 4.951644 5.674304 37 H 8.595655 6.557746 6.822881 6.312838 7.049857 38 H 10.069719 8.353902 8.565209 8.278067 8.865379 39 H 8.606287 7.310181 6.957025 7.078427 7.210504 40 H 6.832185 5.163091 4.640625 4.613830 4.784995 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132875 5.436723 6.177139 6.065359 43 H 5.064016 5.079076 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243431 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917332 11.890659 8.766155 29 C 6.579040 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752485 9.104712 31 C 4.530558 6.854907 6.616139 11.508986 7.774887 32 H 6.732516 7.881474 6.995811 8.833182 7.081991 33 H 5.738239 7.638299 7.222409 11.280771 8.078420 34 H 2.456341 4.208232 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395141 5.153350 5.022541 9.905037 6.144476 45 H 2.546479 3.916767 3.536378 8.150703 4.488628 46 H 2.767613 4.804086 4.193185 8.574668 5.087834 47 H 2.691685 4.484095 4.393338 9.424736 5.576525 48 H 3.436137 5.708156 5.405109 10.243394 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045118 9.089726 9.051080 7.944778 6.731782 27 C 8.715130 9.626723 9.389012 8.169870 7.082035 28 C 10.098538 11.010788 10.749380 9.508553 8.444391 29 C 10.856259 11.868241 11.733485 10.547292 9.401777 30 C 10.335016 11.446573 11.474316 10.382476 9.148617 31 C 8.979816 10.114771 10.203110 9.163159 7.898198 32 H 7.841760 8.290636 8.035552 7.286120 6.779546 33 H 9.094812 10.055928 10.113134 9.207982 8.153789 34 H 5.126617 6.019091 5.867298 4.751583 3.563650 35 H 6.803731 8.074423 8.405834 7.547955 6.172327 36 H 2.933482 4.253049 5.274653 5.284437 4.287798 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269422 9.066392 8.697492 7.426877 6.440314 42 H 11.933854 12.934975 12.771600 11.564912 10.440989 43 H 11.062536 12.226333 12.337345 11.291462 10.024935 44 H 7.106629 8.266941 8.584629 7.808204 6.570902 45 H 5.425555 6.531669 6.839300 6.122510 4.929089 46 H 6.445981 7.431449 7.308693 6.148411 4.918919 47 H 6.776867 7.930190 8.081766 7.112747 5.802162 48 H 7.834089 8.936218 8.936428 7.821874 6.539992 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508011 7.280133 7.282971 33 H 3.139217 3.621659 4.036802 4.063077 3.627599 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319306 9.606204 10.030533 9.211744 37 H 8.342865 9.153815 10.523855 11.167543 10.521946 38 H 10.066853 10.649176 12.035354 12.863321 12.395618 39 H 8.171931 8.212975 9.498138 10.629537 10.606134 40 H 5.914444 6.148819 7.488502 8.494844 8.333484 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738556 5.443713 5.226126 47 H 4.009957 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951186 4.913307 0.000000 35 H 2.828816 7.122950 4.811887 3.496324 0.000000 36 H 7.851826 8.679516 8.565694 5.249567 5.203898 37 H 9.143887 8.289863 9.273544 5.652612 6.815306 38 H 11.048037 9.038279 10.897396 7.041284 8.943655 39 H 9.463346 7.351763 9.479903 5.038547 8.087416 40 H 7.142111 6.430579 7.563392 2.781921 5.629957 41 H 3.369128 5.308148 4.159715 3.167093 4.521331 42 H 3.390762 8.069721 4.830282 6.932728 6.061382 43 H 2.135737 8.075735 4.155197 6.558952 4.571772 44 H 2.797205 5.152399 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395450 6.230514 2.672552 3.062344 47 H 4.431903 8.581358 6.845222 3.908532 2.517634 48 H 3.069277 7.893230 5.738729 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.715540 2.459457 0.000000 39 H 6.298274 4.957898 4.302202 0.000000 40 H 4.757938 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819058 10.110464 7.368332 5.462795 42 H 11.093415 12.250842 13.935294 11.606028 9.513834 43 H 9.719740 11.165991 13.144026 11.567572 9.251570 44 H 6.045234 7.113535 9.073836 8.325087 6.127989 45 H 4.822878 5.519148 7.348670 6.698196 4.618224 46 H 5.815419 6.883758 8.458290 6.373321 4.036056 47 H 5.374421 6.967096 8.861971 7.529183 5.141325 48 H 6.704218 8.114518 9.926685 8.087040 5.700436 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400703 47 H 4.899461 6.879769 5.990692 4.923653 4.818292 48 H 3.557225 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820612961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000009 0.000009 -0.000012 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3108 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2989 2786. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000328 -0.000000952 -0.000000740 2 9 -0.000000020 -0.000000184 -0.000000165 3 9 0.000000942 0.000001265 0.000000556 4 8 0.000000221 0.000000304 0.000000165 5 7 -0.000000450 0.000000214 0.000000686 6 7 -0.000000804 0.000000374 0.000000581 7 7 -0.000000687 0.000000801 0.000001042 8 7 -0.000000030 -0.000000352 -0.000000215 9 7 -0.000000296 -0.000000091 0.000000130 10 6 -0.000000897 0.000000549 0.000001078 11 6 -0.000000810 0.000000330 0.000000754 12 6 -0.000000309 0.000000035 0.000000204 13 6 0.000000078 0.000000048 0.000000045 14 6 0.000000303 -0.000000215 -0.000000468 15 6 0.000000765 -0.000000131 -0.000000555 16 6 0.000000358 -0.000000591 -0.000000314 17 6 -0.000000163 -0.000001019 -0.000000667 18 6 -0.000000027 -0.000000548 -0.000000705 19 6 -0.000000424 -0.000000090 -0.000000120 20 6 -0.000000226 -0.000000495 -0.000000310 21 6 -0.000000410 -0.000000789 -0.000000383 22 6 -0.000000450 -0.000000678 -0.000000318 23 6 -0.000000191 -0.000000320 -0.000000014 24 6 0.000000049 -0.000000033 0.000000057 25 6 0.000000030 -0.000000100 -0.000000205 26 6 0.000000309 0.000000298 0.000000123 27 6 0.000000556 0.000000681 0.000000288 28 6 0.000000699 0.000000931 0.000000328 29 6 0.000000658 0.000000740 0.000000293 30 6 0.000000418 0.000000376 0.000000088 31 6 0.000000244 0.000000186 -0.000000049 32 1 -0.000000939 0.000000788 0.000001225 33 1 -0.000000573 0.000000449 0.000000660 34 1 0.000000140 0.000000181 0.000000015 35 1 0.000000151 -0.000000409 -0.000000478 36 1 -0.000000408 -0.000001230 -0.000000847 37 1 -0.000000631 -0.000001068 -0.000000534 38 1 -0.000000706 -0.000000857 -0.000000366 39 1 0.000000202 0.000000283 0.000000089 40 1 0.000000284 0.000000070 -0.000000072 41 1 0.000000596 0.000000817 0.000000369 42 1 0.000000790 0.000000927 0.000000350 43 1 0.000000356 0.000000244 0.000000013 44 1 -0.000000495 -0.000000222 0.000000102 45 1 -0.000000534 -0.000000242 0.000000063 46 1 0.000000879 0.000000071 -0.000000443 47 1 0.000000869 -0.000000370 -0.000000818 48 1 0.000000908 0.000000023 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000046 Search for a local minimum. Step number 192 out of a maximum of 270 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 192 DE= 1.96D-11 DEPred=-7.45D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.20605582D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004080 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 -0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 -0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 -0.00000 0.00000 -0.00001 -0.00001 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 0.00000 -0.00001 -0.00001 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00001 -0.00001 -0.87695 D7 -2.97332 0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 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0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.038258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961565 7.975950 6.687830 2 9 0 -2.023071 10.801321 2.789518 3 9 0 2.366669 9.389041 -0.064362 4 8 0 1.086723 8.436987 4.451640 5 7 0 1.114482 11.198069 5.101788 6 7 0 2.091504 10.926220 5.992997 7 7 0 2.730224 12.591024 4.598071 8 7 0 -0.482874 7.381297 6.490174 9 7 0 3.758086 4.204143 11.986499 10 6 0 3.034054 11.786212 5.648964 11 6 0 1.514413 12.187870 4.279502 12 6 0 -0.113709 10.439112 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347738 8.334942 4.370523 15 6 0 -1.352050 7.106947 3.450613 16 6 0 -1.466695 7.890385 5.802420 17 6 0 -2.180354 7.281616 8.048475 18 6 0 -0.859633 7.036325 7.770413 19 6 0 2.978137 4.688882 11.273379 20 6 0 0.127337 6.443668 8.683991 21 6 0 -0.105099 6.381568 10.065751 22 6 0 0.823487 5.805722 10.917166 23 6 0 2.016634 5.283175 10.397750 24 6 0 2.264251 5.348925 9.020075 25 6 0 1.326485 5.924144 8.176606 26 6 0 0.056266 9.652057 2.717140 27 6 0 1.174306 9.306639 1.956442 28 6 0 1.280400 9.737401 0.642397 29 6 0 0.304991 10.513589 0.034950 30 6 0 -0.814915 10.866138 0.781479 31 6 0 -0.918333 10.434434 2.093905 32 1 0 3.973757 11.838063 6.182001 33 1 0 0.894740 12.578355 3.484234 34 1 0 0.938633 8.021949 5.322105 35 1 0 -2.212220 8.961767 4.133345 36 1 0 -2.730407 7.073605 8.954847 37 1 0 -1.012262 6.804097 10.485754 38 1 0 0.637276 5.764802 11.985024 39 1 0 3.188346 4.946675 8.618772 40 1 0 1.513961 5.969577 7.109698 41 1 0 1.956498 8.704819 2.401812 42 1 0 0.423438 10.832038 -0.994594 43 1 0 -1.610087 11.470844 0.359344 44 1 0 -0.937201 11.094423 4.812069 45 1 0 -0.271810 10.114798 6.132281 46 1 0 -0.462548 6.499246 3.630761 47 1 0 -2.238549 6.494196 3.634460 48 1 0 -1.357629 7.412369 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905133 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647767 4.245414 4.789461 0.000000 5 N 5.432471 3.917682 5.615128 2.836731 0.000000 6 N 5.892402 5.216091 6.255416 3.095424 1.350085 7 N 7.619873 5.391448 5.667729 4.469739 2.191957 8 N 2.556676 5.269120 7.423804 2.780960 4.364277 9 N 9.351799 12.709406 13.192515 9.045841 10.163804 10 C 7.179470 5.892449 6.231687 4.054996 2.080882 11 C 6.601113 4.081221 5.237264 3.779111 1.347518 12 C 4.085597 3.020717 5.826395 2.423344 1.443769 13 C 4.035305 2.888579 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880149 2.437949 3.846397 15 C 3.718236 3.812573 5.602844 2.952740 5.054448 16 C 1.739513 4.226190 7.166574 2.939954 4.253721 17 C 1.715735 6.330062 9.535972 4.994586 5.905718 18 C 2.544209 6.351227 8.793633 4.094436 5.323420 19 C 8.192200 11.590940 12.288602 8.010110 9.161401 20 C 3.984201 7.639253 9.498605 4.775618 6.034150 21 C 4.702319 8.726763 10.852359 6.096181 7.023317 22 C 6.076495 9.955780 11.653992 6.985404 7.936039 23 C 6.767349 10.230071 11.244396 6.794666 7.990436 24 C 6.296807 9.323603 9.942837 5.638554 7.133542 25 C 4.981339 8.001693 9.000057 4.499693 6.108498 26 C 5.261466 2.376907 3.625450 2.355150 3.032577 27 C 6.423566 3.626473 2.347800 2.643857 3.670734 28 C 7.592380 4.081050 1.341955 4.029755 4.695450 29 C 7.833952 3.618052 2.350530 4.942725 5.176547 30 C 6.917100 2.344368 3.608288 4.794485 4.743186 31 C 5.596703 1.356071 4.067210 3.683607 3.709829 32 H 7.954274 6.967475 6.899093 4.785022 3.122804 33 H 6.805605 3.486274 4.993078 4.257190 2.137746 34 H 4.132658 4.786501 5.737792 0.975652 3.188605 35 H 2.838793 2.285959 6.226518 3.355552 4.123818 36 H 2.450924 7.239300 10.615439 6.058726 6.829380 37 H 4.426878 8.731070 11.375590 6.594133 7.267539 38 H 6.775034 10.816713 12.700929 8.005900 8.782201 39 H 7.122250 9.768109 9.788084 5.827872 7.466594 40 H 4.922788 7.383786 7.992932 3.651837 5.615017 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867645 4.506202 2.593014 5.986459 6.146332 43 H 7.354625 2.554323 4.508660 5.764023 5.476172 44 H 4.164302 2.314246 6.132166 3.359784 2.074627 45 H 3.481104 3.835660 6.773971 2.735913 2.038921 46 H 4.215615 4.653039 5.478076 2.613222 5.170096 47 H 3.470074 4.394506 6.577951 3.936960 5.960058 48 H 4.611219 3.475400 4.884447 3.350822 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406661 0.000000 9 N 9.158924 11.224311 7.634765 0.000000 10 C 1.321493 1.358091 5.699096 9.908398 0.000000 11 C 2.204736 1.319930 5.655031 11.321298 2.084722 12 C 2.427756 3.601762 3.378367 10.062856 3.467303 13 C 3.305711 4.411513 2.978560 10.030034 4.294134 14 C 4.601688 5.898795 2.479990 10.056641 5.722392 15 C 5.736605 6.932296 3.173275 10.363451 6.779836 16 C 4.681175 6.415653 1.303872 8.895480 5.954642 17 C 5.979707 8.013044 2.306442 7.761697 7.296512 18 C 5.196123 7.335223 1.378391 6.864399 6.497905 19 C 8.220276 10.347224 6.488971 1.162684 9.055897 20 C 5.585040 7.826861 2.462587 5.394848 6.797291 21 C 6.485850 8.745966 3.731878 4.832666 7.653265 22 C 7.216288 9.466094 4.877219 3.510043 8.270842 23 C 7.159009 9.356824 5.091051 2.592506 8.116379 24 C 6.348170 8.498190 4.251779 3.513082 7.307232 25 C 5.511277 7.695693 2.870736 4.835946 6.608223 26 C 4.061641 4.396075 4.436532 11.371203 4.692273 27 C 4.445006 4.492913 5.196915 11.546144 4.820960 28 C 5.540768 5.088469 6.546516 12.862525 5.686707 29 C 6.233797 5.569521 7.218165 13.948925 6.370597 30 C 5.967479 5.487223 6.696535 13.814738 6.273237 31 C 4.950141 4.922773 5.370145 12.591618 5.485172 32 H 2.100013 2.149920 6.310253 9.592469 1.081600 33 H 3.233526 2.147043 6.159782 12.272518 3.144870 34 H 3.195935 4.960894 1.948205 8.181632 4.320567 35 H 5.083249 6.149409 3.323126 10.952240 6.148006 36 H 6.845877 8.901792 3.349730 7.715263 8.146566 37 H 6.841793 9.064190 4.071617 5.636330 8.036708 38 H 8.041107 10.273500 5.836194 3.489286 9.063530 39 H 6.622139 8.649393 4.892460 3.495360 7.458072 40 H 5.113599 7.185480 2.522719 5.651199 6.186895 41 H 4.224863 4.530430 4.941352 10.740952 4.604357 42 H 7.184549 6.300254 8.291609 14.951845 7.201571 43 H 6.762873 6.169272 7.455340 14.724570 7.046104 44 H 3.255140 3.966814 4.099971 10.999733 4.117017 45 H 2.502611 4.183026 2.764898 9.243797 3.735768 46 H 5.630404 6.945448 2.992436 9.638445 6.652171 47 H 6.629849 7.923924 3.467629 10.533781 7.737183 48 H 6.094500 6.953717 4.181373 11.328572 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969357 2.523794 1.504031 2.481515 17 C 7.206094 4.787707 4.820757 3.915363 4.675140 18 C 6.660403 4.388102 4.276860 3.672043 4.348348 19 C 10.358168 8.983862 8.944988 8.925042 9.262464 20 C 7.370167 5.371393 5.292236 4.935460 5.478756 21 C 8.355635 6.411078 6.535339 6.147799 6.770607 22 C 9.234055 7.494134 7.604145 7.346408 7.885149 23 C 9.239048 7.691965 7.643398 7.547168 7.933278 24 C 8.355026 6.849489 6.613076 6.601598 6.869292 25 C 7.379499 5.649062 5.356424 5.239245 5.559549 26 C 3.316250 2.517184 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667924 28 C 4.391821 4.724889 3.809145 4.772099 4.662098 29 C 4.720396 5.084929 4.352898 5.125935 5.100759 30 C 4.405554 4.397897 3.851229 4.424036 4.641585 31 C 3.710744 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221414 6.623565 7.629427 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332833 2.645471 1.924003 2.496190 3.096279 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126073 5.746101 5.880048 4.951643 5.674291 37 H 8.595735 6.557808 6.822919 6.312850 7.049850 38 H 10.069768 8.353938 8.565232 8.278074 8.865379 39 H 8.606174 7.310107 6.956983 7.078421 7.210537 40 H 6.832070 5.163007 4.640572 4.613822 4.785032 41 H 3.981558 3.819017 2.722644 3.864015 3.820951 42 H 5.553791 6.132876 5.436723 6.177139 6.065355 43 H 5.064017 5.079077 4.700319 5.098261 5.354075 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171982 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718857 1.402549 22 C 5.979246 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543670 4.943057 3.763990 2.454113 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248567 5.763375 10.314052 6.775110 27 C 4.875676 7.243434 6.564563 10.553806 7.385978 28 C 6.130566 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991060 8.560671 12.937357 9.560425 30 C 5.872800 8.217204 7.969608 12.752478 9.104711 31 C 4.530560 6.854915 6.616141 11.508979 7.774887 32 H 6.732516 7.881498 6.995813 8.833131 7.081977 33 H 5.738243 7.638321 7.222413 11.280741 8.078414 34 H 2.456342 4.208237 3.193653 7.119450 3.801506 35 H 2.118839 4.260535 4.331867 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829094 2.744594 2.729525 4.584514 2.162162 38 H 6.867997 5.073084 4.649780 2.672765 3.408477 39 H 6.186007 5.882187 4.633842 2.675366 3.408082 40 H 3.779258 4.031217 2.684855 4.595675 2.150788 41 H 4.893434 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057949 9.637378 13.955932 10.631109 43 H 6.516696 8.774826 8.669030 13.644155 9.878810 44 H 3.395147 5.153373 5.022546 9.905017 6.144472 45 H 2.546483 3.916791 3.536383 8.150682 4.488623 46 H 2.767613 4.804077 4.193191 8.574692 5.087847 47 H 2.691682 4.484077 4.393338 9.424758 5.576534 48 H 3.436137 5.708146 5.405112 10.243412 6.527933 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045137 9.089739 9.051075 7.944755 6.731758 27 C 8.715148 9.626738 9.389008 8.169846 7.082011 28 C 10.098556 11.010802 10.749377 9.508532 8.444369 29 C 10.856276 11.868255 11.733481 10.547270 9.401756 30 C 10.335033 11.446586 11.474311 10.382454 9.148596 31 C 8.979833 10.114784 10.203105 9.163136 7.898176 32 H 7.841806 8.290665 8.035511 7.286013 6.779450 33 H 9.094845 10.055950 10.113111 9.207918 8.153729 34 H 5.126636 6.019105 5.867294 4.751557 3.563620 35 H 6.803736 8.074426 8.405832 7.547949 6.172321 36 H 2.933473 4.253045 5.274657 5.284447 4.287808 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269440 9.066407 8.697488 7.426853 6.440289 42 H 11.933871 12.934989 12.771596 11.564891 10.440969 43 H 11.062552 12.226345 12.337340 11.291441 10.024915 44 H 7.106657 8.266958 8.584613 7.808159 6.570858 45 H 5.425586 6.531687 6.839282 6.122459 4.929036 46 H 6.445985 7.431458 7.308716 6.148445 4.918952 47 H 6.776857 7.930187 8.081785 7.112784 5.802199 48 H 7.834091 8.936225 8.936445 7.821898 6.540014 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665720 6.508008 7.280131 7.282970 33 H 3.139218 3.621661 4.036804 4.063080 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100500 36 H 7.302257 8.319309 9.606207 10.030538 9.211751 37 H 8.342901 9.153850 10.523890 11.167577 10.521981 38 H 10.066876 10.649200 12.035379 12.863345 12.395640 39 H 8.171892 8.212935 9.498099 10.629500 10.606098 40 H 5.914398 6.148772 7.488460 8.494805 8.333447 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323265 3.655694 4.738548 5.443705 5.226119 47 H 4.009955 4.730028 5.643919 5.965030 5.411110 48 H 2.667389 3.193272 3.931821 4.240538 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951174 4.913302 0.000000 35 H 2.828818 7.122947 4.811887 3.496324 0.000000 36 H 7.851835 8.679548 8.565721 5.249573 5.203898 37 H 9.143922 8.289963 9.273619 5.652647 6.815316 38 H 11.048059 9.038345 10.897441 7.041307 8.943660 39 H 9.463309 7.351596 9.479803 5.038505 8.087406 40 H 7.142071 6.430424 7.563291 2.781856 5.629947 41 H 3.369128 5.308143 4.159717 3.167093 4.521331 42 H 3.390762 8.069719 4.830285 6.932728 6.061384 43 H 2.135737 8.075735 4.155199 6.558952 4.571774 44 H 2.797205 5.152399 2.705773 3.635792 2.575765 45 H 4.102273 4.582244 3.800278 2.549818 3.015031 46 H 4.249162 7.395445 6.230512 2.672561 3.062344 47 H 4.431903 8.581354 6.845222 3.908537 2.517635 48 H 3.069273 7.893228 5.738729 3.764927 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316967 0.000000 38 H 4.715530 2.459455 0.000000 39 H 6.298287 4.957897 4.302202 0.000000 40 H 4.757953 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819093 10.110490 7.368290 5.462745 42 H 11.093419 12.250875 13.935318 11.605992 9.513796 43 H 9.719748 11.166025 13.144048 11.567537 9.251535 44 H 6.045261 7.113595 9.073870 8.325019 6.127915 45 H 4.822907 5.519215 7.348707 6.698121 4.618136 46 H 5.815408 6.883753 8.458294 6.373364 4.036105 47 H 5.374398 6.967069 8.861958 7.529235 5.141385 48 H 6.704206 8.114515 9.926688 8.087071 5.700468 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496664 6.399373 6.061007 4.768275 4.400705 47 H 4.899459 6.879767 5.990691 4.923654 4.818291 48 H 3.557227 5.138036 4.550288 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823737278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000014 -0.000015 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3569. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3140. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1507. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 -0.000000987 -0.000000829 2 9 0.000000038 -0.000000216 -0.000000192 3 9 0.000000947 0.000001281 0.000000535 4 8 0.000000224 0.000000348 0.000000133 5 7 -0.000000664 0.000000271 0.000000364 6 7 -0.000000574 0.000000352 0.000000828 7 7 -0.000000960 0.000000621 0.000001065 8 7 0.000000099 -0.000000329 -0.000000409 9 7 -0.000000314 -0.000000094 0.000000110 10 6 -0.000000784 0.000000656 0.000001017 11 6 -0.000000473 0.000000603 0.000000790 12 6 -0.000000510 -0.000000187 0.000000159 13 6 0.000000181 0.000000172 -0.000000035 14 6 0.000000215 -0.000000331 -0.000000259 15 6 0.000000785 -0.000000124 -0.000000539 16 6 -0.000000202 -0.000000368 -0.000000672 17 6 -0.000000331 -0.000000935 -0.000000696 18 6 -0.000000174 -0.000000683 -0.000000272 19 6 -0.000000277 -0.000000171 0.000000027 20 6 -0.000000101 -0.000000523 -0.000000345 21 6 -0.000000481 -0.000000717 -0.000000380 22 6 -0.000000405 -0.000000664 -0.000000266 23 6 -0.000000255 -0.000000279 -0.000000153 24 6 -0.000000026 -0.000000028 -0.000000071 25 6 0.000000145 -0.000000215 -0.000000091 26 6 0.000000292 0.000000337 0.000000078 27 6 0.000000532 0.000000716 0.000000275 28 6 0.000000738 0.000000862 0.000000442 29 6 0.000000642 0.000000782 0.000000242 30 6 0.000000404 0.000000381 0.000000081 31 6 0.000000234 0.000000142 0.000000095 32 1 -0.000000974 0.000000791 0.000001222 33 1 -0.000000565 0.000000368 0.000000721 34 1 0.000000171 0.000000154 0.000000092 35 1 0.000000188 -0.000000462 -0.000000466 36 1 -0.000000345 -0.000001255 -0.000000834 37 1 -0.000000650 -0.000000983 -0.000000514 38 1 -0.000000698 -0.000000819 -0.000000301 39 1 0.000000185 0.000000230 0.000000100 40 1 0.000000257 0.000000043 -0.000000153 41 1 0.000000590 0.000000839 0.000000359 42 1 0.000000790 0.000000930 0.000000334 43 1 0.000000342 0.000000246 -0.000000003 44 1 -0.000000477 -0.000000217 0.000000083 45 1 -0.000000520 -0.000000231 0.000000132 46 1 0.000000859 0.000000058 -0.000000467 47 1 0.000000880 -0.000000371 -0.000000834 48 1 0.000000914 0.000000010 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000050 Search for a local minimum. Step number 193 out of a maximum of 270 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 193 DE= 1.36D-12 DEPred=-2.04D-11 R=-6.69D-02 Trust test=-6.69D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.65575446D-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= 2.47670425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004860 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.880398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975979 6.687838 2 9 0 -2.023079 10.801300 2.789507 3 9 0 2.366690 9.389064 -0.064350 4 8 0 1.086732 8.437001 4.451647 5 7 0 1.114459 11.198086 5.101790 6 7 0 2.091480 10.926252 5.993006 7 7 0 2.730186 12.591061 4.598079 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758068 4.204089 11.986488 10 6 0 3.034020 11.786255 5.648976 11 6 0 1.514382 12.187891 4.279504 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347728 8.334931 4.370519 15 6 0 -1.352021 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802417 17 6 0 -2.180338 7.281647 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688839 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105058 6.381637 10.065758 22 6 0 0.823522 5.805778 10.917172 23 6 0 2.016627 5.283146 10.397744 24 6 0 2.264208 5.348825 9.020058 25 6 0 1.326449 5.924057 8.176591 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956448 28 6 0 1.280413 9.737414 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918334 10.434424 2.093900 32 1 0 3.973719 11.838121 6.182018 33 1 0 0.894709 12.578366 3.484231 34 1 0 0.938640 8.021956 5.322109 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730387 7.073649 8.954862 37 1 0 -1.012186 6.804234 10.485768 38 1 0 0.637340 5.764915 11.985036 39 1 0 3.188271 4.946508 8.618747 40 1 0 1.513896 5.969436 7.109676 41 1 0 1.956514 8.704841 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610091 11.470824 0.359334 44 1 0 -0.937221 11.094416 4.812063 45 1 0 -0.271824 10.114800 6.132280 46 1 0 -0.462516 6.499239 3.630772 47 1 0 -2.238517 6.494174 3.634456 48 1 0 -1.357594 7.412350 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432435 3.917681 5.615126 2.836732 0.000000 6 N 5.892368 5.216091 6.255417 3.095428 1.350085 7 N 7.619836 5.391447 5.667730 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351796 12.709417 13.192520 9.045850 10.163844 10 C 7.179435 5.892448 6.231689 4.055001 2.080883 11 C 6.601077 4.081219 5.237264 3.779113 1.347518 12 C 4.085563 3.020717 5.826395 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812576 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330049 9.535972 4.994580 5.905692 18 C 2.544208 6.351223 8.793632 4.094433 5.323416 19 C 8.192198 11.590950 12.288607 8.010117 9.161438 20 C 3.984200 7.639254 9.498605 4.775619 6.034159 21 C 4.702320 8.726743 10.852339 6.096157 7.023275 22 C 6.076496 9.955767 11.653975 6.985386 7.936013 23 C 6.767347 10.230078 11.244399 6.794672 7.990466 24 C 6.296803 9.323630 9.942862 5.638586 7.133625 25 C 4.981335 8.001719 9.000083 4.499729 6.108579 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833945 3.618052 2.350530 4.942726 5.176545 30 C 6.917089 2.344368 3.608288 4.794485 4.743185 31 C 5.596690 1.356071 4.067210 3.683607 3.709828 32 H 7.954240 6.967475 6.899097 4.785028 3.122805 33 H 6.805569 3.486271 4.993075 4.257190 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058719 6.829348 37 H 4.426881 8.731029 11.375550 6.594088 7.267446 38 H 6.775037 10.816689 12.700899 8.005870 8.782146 39 H 7.122246 9.768151 9.788129 5.827926 7.466720 40 H 4.922781 7.383830 7.992982 3.651912 5.615153 41 H 6.564184 4.514709 2.591989 2.242776 3.770299 42 H 8.867639 4.506202 2.593014 5.986459 6.146330 43 H 7.354613 2.554323 4.508660 5.764023 5.476170 44 H 4.164262 2.314246 6.132166 3.359783 2.074628 45 H 3.481065 3.835662 6.773970 2.735912 2.038921 46 H 4.215634 4.653043 5.478086 2.613222 5.170098 47 H 3.470110 4.394506 6.577954 3.936961 5.960059 48 H 4.611239 3.475406 4.884447 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158975 11.224367 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908458 0.000000 11 C 2.204736 1.319930 5.655044 11.321343 2.084722 12 C 2.427756 3.601762 3.378378 10.062883 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173262 10.363428 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979680 8.013016 2.306443 7.761695 7.296484 18 C 5.196121 7.335220 1.378391 6.864398 6.497903 19 C 8.220323 10.347275 6.488970 1.162684 9.055951 20 C 5.585054 7.826873 2.462587 5.394847 6.797306 21 C 6.485802 8.745918 3.731873 4.832666 7.653214 22 C 7.216258 9.466064 4.877215 3.510043 8.270810 23 C 7.159048 9.356863 5.091051 2.592506 8.116422 24 C 6.348274 8.498295 4.251783 3.513082 7.307347 25 C 5.511377 7.695789 2.870742 4.835945 6.608329 26 C 4.061642 4.396077 4.436534 11.371213 4.692275 27 C 4.445007 4.492915 5.196917 11.546151 4.820963 28 C 5.540769 5.088470 6.546517 12.862531 5.686709 29 C 6.233797 5.569521 7.218166 13.948933 6.370597 30 C 5.967479 5.487222 6.696536 13.814748 6.273237 31 C 4.950141 4.922773 5.370147 12.591628 5.485172 32 H 2.100013 2.149920 6.310272 9.592540 1.081600 33 H 3.233526 2.147043 6.159792 12.272559 3.144870 34 H 3.195948 4.960905 1.948208 8.181640 4.320580 35 H 5.083253 6.149410 3.323127 10.952243 6.148009 36 H 6.845842 8.901756 3.349730 7.715256 8.146529 37 H 6.841687 9.064082 4.071606 5.636332 8.036596 38 H 8.041042 10.273432 5.836188 3.489287 9.063459 39 H 6.622296 8.649555 4.892468 3.495359 7.458249 40 H 5.113764 7.185638 2.522731 5.651199 6.187068 41 H 4.224865 4.530433 4.941354 10.740958 4.604361 42 H 7.184549 6.300253 8.291610 14.951852 7.201571 43 H 6.762872 6.169270 7.455341 14.724580 7.046103 44 H 3.255140 3.966814 4.099979 10.999760 4.117016 45 H 2.502610 4.183025 2.764912 9.243825 3.735767 46 H 5.630408 6.945454 2.992418 9.638414 6.652177 47 H 6.629852 7.923926 3.467616 10.533753 7.737187 48 H 6.094500 6.953718 4.181362 11.328548 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787682 4.820748 3.915364 4.675152 18 C 6.660399 4.388097 4.276857 3.672041 4.348345 19 C 10.358208 8.983886 8.944997 8.925040 9.262442 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355591 6.411043 6.535317 6.147791 6.770606 22 C 9.234028 7.494113 7.604130 7.346401 7.885143 23 C 9.239080 7.691985 7.643405 7.547166 7.933259 24 C 8.355113 6.849547 6.613107 6.601601 6.869262 25 C 7.379582 5.649121 5.356458 5.239249 5.559520 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391821 4.724888 3.809145 4.772100 4.662102 29 C 4.720395 5.084929 4.352897 5.125935 5.100764 30 C 4.405553 4.397897 3.851229 4.424036 4.641589 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496189 3.096270 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126039 5.746073 5.880038 4.951644 5.674306 37 H 8.595639 6.557734 6.822874 6.312835 7.049859 38 H 10.069710 8.353895 8.565204 8.278065 8.865379 39 H 8.606309 7.310195 6.957033 7.078428 7.210498 40 H 6.832207 5.163107 4.640635 4.613832 4.784988 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553790 6.132875 5.436723 6.177139 6.065359 43 H 5.064015 5.079076 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188439 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720729 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130566 8.535668 7.917331 11.890660 8.766155 29 C 6.579040 8.991055 8.560669 12.937364 9.560425 30 C 5.872797 8.217197 7.969605 12.752487 9.104712 31 C 4.530557 6.854906 6.616138 11.508988 7.774888 32 H 6.732517 7.881471 6.995812 8.833193 7.081994 33 H 5.738239 7.638295 7.222408 11.280777 8.078422 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744605 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791645 6.922746 42 H 7.643646 10.057944 9.637376 13.955938 10.631109 43 H 6.516693 8.774817 8.669026 13.644164 9.878810 44 H 3.395140 5.153345 5.022540 9.905040 6.144477 45 H 2.546478 3.916762 3.536377 8.150707 4.488629 46 H 2.767613 4.804087 4.193184 8.574663 5.087831 47 H 2.691685 4.484099 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051081 7.944783 6.731787 27 C 8.715127 9.626721 9.389013 8.169874 7.082039 28 C 10.098534 11.010785 10.749381 9.508558 8.444395 29 C 10.856256 11.868239 11.733486 10.547296 9.401781 30 C 10.335013 11.446571 11.474317 10.382480 9.148621 31 C 8.979812 10.114769 10.203111 9.163163 7.898202 32 H 7.841753 8.290632 8.035561 7.286141 6.779566 33 H 9.094805 10.055924 10.113139 9.207995 8.153801 34 H 5.126613 6.019088 5.867299 4.751588 3.563656 35 H 6.803730 8.074423 8.405834 7.547956 6.172329 36 H 2.933483 4.253049 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269418 9.066389 8.697492 7.426881 6.440319 42 H 11.933850 12.934973 12.771601 11.564916 10.440993 43 H 11.062532 12.226330 12.337346 11.291466 10.024939 44 H 7.106623 8.266937 8.584631 7.808213 6.570911 45 H 5.425548 6.531665 6.839303 6.122520 4.929099 46 H 6.445980 7.431447 7.308689 6.148405 4.918913 47 H 6.776869 7.930190 8.081763 7.112740 5.802156 48 H 7.834088 8.936217 8.936425 7.821870 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508011 7.280132 7.282970 33 H 3.139217 3.621659 4.036801 4.063077 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342858 9.153808 10.523849 11.167537 10.521940 38 H 10.066848 10.649171 12.035349 12.863317 12.395613 39 H 8.171939 8.212983 9.498145 10.629545 10.606141 40 H 5.914453 6.148828 7.488511 8.494852 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323272 3.655702 4.738558 5.443714 5.226127 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193271 3.931822 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133150 4.160086 0.000000 34 H 4.437306 4.951188 4.913308 0.000000 35 H 2.828816 7.122951 4.811886 3.496324 0.000000 36 H 7.851825 8.679511 8.565689 5.249566 5.203898 37 H 9.143880 8.289845 9.273530 5.652605 6.815303 38 H 11.048033 9.038268 10.897387 7.041280 8.943654 39 H 9.463353 7.351796 9.479922 5.038555 8.087417 40 H 7.142119 6.430609 7.563411 2.781933 5.629959 41 H 3.369128 5.308148 4.159715 3.167092 4.521331 42 H 3.390762 8.069720 4.830281 6.932728 6.061381 43 H 2.135737 8.075735 4.155196 6.558952 4.571771 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549824 3.015036 46 H 4.249168 7.395451 6.230515 2.672551 3.062344 47 H 4.431903 8.581358 6.845222 3.908531 2.517634 48 H 3.069278 7.893230 5.738729 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819052 10.110459 7.368341 5.462805 42 H 11.093415 12.250835 13.935290 11.606035 9.513841 43 H 9.719739 11.165985 13.144022 11.567579 9.251577 44 H 6.045229 7.113523 9.073829 8.325100 6.128003 45 H 4.822873 5.519134 7.348663 6.698210 4.618241 46 H 5.815421 6.883758 8.458289 6.373313 4.036046 47 H 5.374426 6.967101 8.861973 7.529173 5.141314 48 H 6.704221 8.114519 9.926684 8.087034 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820199973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000017 0.000018 -0.000023 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2125 322. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000250 -0.000000995 -0.000000670 2 9 -0.000000022 -0.000000186 -0.000000159 3 9 0.000000952 0.000001260 0.000000557 4 8 0.000000263 0.000000310 0.000000135 5 7 -0.000000564 0.000000186 0.000000708 6 7 -0.000000806 0.000000326 0.000000609 7 7 -0.000000654 0.000000719 0.000001161 8 7 0.000000122 -0.000000333 -0.000000422 9 7 -0.000000350 -0.000000047 0.000000081 10 6 -0.000000851 0.000000717 0.000000940 11 6 -0.000000740 0.000000329 0.000000742 12 6 -0.000000249 0.000000070 0.000000170 13 6 -0.000000014 -0.000000041 0.000000052 14 6 0.000000335 -0.000000165 -0.000000480 15 6 0.000000709 -0.000000113 -0.000000560 16 6 0.000000265 -0.000000573 -0.000000302 17 6 -0.000000315 -0.000000973 -0.000000727 18 6 -0.000000143 -0.000000554 -0.000000531 19 6 -0.000000269 -0.000000194 0.000000019 20 6 -0.000000232 -0.000000489 -0.000000282 21 6 -0.000000433 -0.000000796 -0.000000314 22 6 -0.000000537 -0.000000645 -0.000000318 23 6 -0.000000222 -0.000000305 -0.000000019 24 6 0.000000113 -0.000000054 0.000000059 25 6 0.000000049 -0.000000081 -0.000000279 26 6 0.000000294 0.000000313 0.000000123 27 6 0.000000558 0.000000676 0.000000295 28 6 0.000000694 0.000000956 0.000000290 29 6 0.000000656 0.000000733 0.000000305 30 6 0.000000412 0.000000372 0.000000108 31 6 0.000000240 0.000000204 -0.000000088 32 1 -0.000000966 0.000000765 0.000001232 33 1 -0.000000600 0.000000462 0.000000640 34 1 0.000000133 0.000000166 0.000000046 35 1 0.000000176 -0.000000415 -0.000000472 36 1 -0.000000391 -0.000001217 -0.000000867 37 1 -0.000000614 -0.000001078 -0.000000546 38 1 -0.000000698 -0.000000856 -0.000000352 39 1 0.000000235 0.000000264 0.000000070 40 1 0.000000290 0.000000070 -0.000000126 41 1 0.000000613 0.000000804 0.000000378 42 1 0.000000792 0.000000927 0.000000351 43 1 0.000000364 0.000000239 0.000000018 44 1 -0.000000515 -0.000000209 0.000000103 45 1 -0.000000543 -0.000000262 0.000000095 46 1 0.000000913 0.000000055 -0.000000433 47 1 0.000000889 -0.000000360 -0.000000819 48 1 0.000000911 0.000000023 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000045 Search for a local minimum. Step number 194 out of a maximum of 270 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 194 DE= -3.96D-11 DEPred=-2.88D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.55737611D-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= 2.47670435D-03 Quartic linear search produced a step of -0.17814. Iteration 1 RMS(Cart)= 0.00000879 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 -0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 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2.64919 R35 2.61765 -0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 -0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 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-0.00000 0.00432 D101 -3.12636 -0.00000 -0.00000 -0.00000 -0.00000 -3.12636 D102 0.01108 -0.00000 -0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 -0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 -0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.738604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961552 7.975972 6.687835 2 9 0 -2.023077 10.801306 2.789510 3 9 0 2.366684 9.389059 -0.064353 4 8 0 1.086731 8.436999 4.451646 5 7 0 1.114463 11.198083 5.101790 6 7 0 2.091485 10.926246 5.993004 7 7 0 2.730194 12.591053 4.598077 8 7 0 -0.482870 7.381286 6.490170 9 7 0 3.758072 4.204102 11.986491 10 6 0 3.034028 11.786246 5.648973 11 6 0 1.514388 12.187887 4.279504 12 6 0 -0.113720 10.439114 5.102064 13 6 0 -0.055711 9.197589 4.168442 14 6 0 -1.347730 8.334934 4.370520 15 6 0 -1.352024 7.106935 3.450614 16 6 0 -1.466689 7.890382 5.802418 17 6 0 -2.180343 7.281637 8.048481 18 6 0 -0.859626 7.036329 7.770412 19 6 0 2.978126 4.688849 11.273373 20 6 0 0.127340 6.443664 8.683989 21 6 0 -0.105066 6.381626 10.065757 22 6 0 0.823516 5.805770 10.917171 23 6 0 2.016628 5.283152 10.397745 24 6 0 2.264216 5.348842 9.020061 25 6 0 1.326455 5.924070 8.176594 26 6 0 0.056270 9.652059 2.717140 27 6 0 1.174315 9.306650 1.956446 28 6 0 1.280409 9.737412 0.642401 29 6 0 0.304996 10.513591 0.034951 30 6 0 -0.814915 10.866131 0.781476 31 6 0 -0.918334 10.434428 2.093901 32 1 0 3.973728 11.838109 6.182013 33 1 0 0.894715 12.578363 3.484231 34 1 0 0.938639 8.021954 5.322107 35 1 0 -2.212216 8.961749 4.133334 36 1 0 -2.730393 7.073635 8.954857 37 1 0 -1.012199 6.804212 10.485765 38 1 0 0.637329 5.764898 11.985035 39 1 0 3.188284 4.946537 8.618752 40 1 0 1.513907 5.969458 7.109680 41 1 0 1.956510 8.704837 2.401819 42 1 0 0.423445 10.832040 -0.994594 43 1 0 -1.610090 11.470830 0.359337 44 1 0 -0.937217 11.094418 4.812066 45 1 0 -0.271821 10.114800 6.132281 46 1 0 -0.462520 6.499240 3.630772 47 1 0 -2.238521 6.494178 3.634455 48 1 0 -1.357596 7.412353 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905118 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432444 3.917681 5.615127 2.836731 0.000000 6 N 5.892376 5.216090 6.255418 3.095427 1.350085 7 N 7.619845 5.391446 5.667730 4.469741 2.191958 8 N 2.556676 5.269123 7.423805 2.780963 4.364288 9 N 9.351797 12.709415 13.192520 9.045848 10.163835 10 C 7.179443 5.892447 6.231689 4.054999 2.080882 11 C 6.601086 4.081219 5.237264 3.779111 1.347518 12 C 4.085571 3.020717 5.826395 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880149 2.437949 3.846398 15 C 3.718253 3.812577 5.602845 2.952738 5.054447 16 C 1.739513 4.226187 7.166574 2.939954 4.253718 17 C 1.715735 6.330053 9.535971 4.994582 5.905699 18 C 2.544208 6.351225 8.793632 4.094435 5.323418 19 C 8.192198 11.590948 12.288607 8.010116 9.161430 20 C 3.984200 7.639255 9.498605 4.775620 6.034158 21 C 4.702320 8.726746 10.852342 6.096161 7.023282 22 C 6.076496 9.955769 11.653978 6.985390 7.936016 23 C 6.767347 10.230077 11.244399 6.794671 7.990460 24 C 6.296804 9.323626 9.942859 5.638582 7.133611 25 C 4.981336 8.001716 9.000079 4.499724 6.108566 26 C 5.261458 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670734 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833947 3.618052 2.350530 4.942726 5.176545 30 C 6.917092 2.344368 3.608288 4.794485 4.743185 31 C 5.596693 1.356071 4.067210 3.683607 3.709828 32 H 7.954248 6.967474 6.899096 4.785025 3.122804 33 H 6.805578 3.486271 4.993076 4.257189 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285958 6.226516 3.355553 4.123820 36 H 2.450925 7.239290 10.615438 6.058722 6.829357 37 H 4.426881 8.731035 11.375556 6.594096 7.267461 38 H 6.775036 10.816692 12.700904 8.005875 8.782154 39 H 7.122247 9.768145 9.788123 5.827918 7.466699 40 H 4.922782 7.383825 7.992975 3.651901 5.615131 41 H 6.564184 4.514709 2.591989 2.242775 3.770300 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354616 2.554323 4.508660 5.764023 5.476171 44 H 4.164271 2.314247 6.132167 3.359784 2.074628 45 H 3.481075 3.835662 6.773970 2.735912 2.038921 46 H 4.215629 4.653045 5.478084 2.613220 5.170096 47 H 3.470103 4.394508 6.577950 3.936959 5.960058 48 H 4.611235 3.475408 4.884443 3.350815 5.266374 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406674 0.000000 9 N 9.158964 11.224355 7.634765 0.000000 10 C 1.321493 1.358091 5.699110 9.908445 0.000000 11 C 2.204736 1.319930 5.655041 11.321333 2.084722 12 C 2.427756 3.601762 3.378376 10.062877 3.467303 13 C 3.305712 4.411514 2.978564 10.030042 4.294136 14 C 4.601690 5.898796 2.479989 10.056640 5.722394 15 C 5.736605 6.932296 3.173263 10.363432 6.779837 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979688 8.013024 2.306443 7.761695 7.296492 18 C 5.196123 7.335222 1.378391 6.864398 6.497904 19 C 8.220313 10.347264 6.488970 1.162684 9.055940 20 C 5.585052 7.826872 2.462587 5.394847 6.797304 21 C 6.485810 8.745926 3.731873 4.832666 7.653223 22 C 7.216263 9.466068 4.877216 3.510043 8.270815 23 C 7.159040 9.356856 5.091051 2.592506 8.116414 24 C 6.348255 8.498277 4.251783 3.513082 7.307327 25 C 5.511361 7.695774 2.870742 4.835946 6.608312 26 C 4.061642 4.396076 4.436534 11.371211 4.692274 27 C 4.445007 4.492914 5.196916 11.546150 4.820962 28 C 5.540769 5.088469 6.546516 12.862531 5.686709 29 C 6.233797 5.569520 7.218166 13.948932 6.370597 30 C 5.967479 5.487221 6.696536 13.814746 6.273237 31 C 4.950141 4.922772 5.370147 12.591626 5.485171 32 H 2.100013 2.149920 6.310268 9.592524 1.081600 33 H 3.233526 2.147043 6.159790 12.272550 3.144870 34 H 3.195946 4.960903 1.948207 8.181639 4.320578 35 H 5.083253 6.149411 3.323127 10.952242 6.148009 36 H 6.845852 8.901767 3.349730 7.715258 8.146540 37 H 6.841705 9.064100 4.071607 5.636332 8.036615 38 H 8.041052 10.273443 5.836188 3.489286 9.063470 39 H 6.622269 8.649526 4.892467 3.495359 7.458218 40 H 5.113737 7.185612 2.522730 5.651199 6.187039 41 H 4.224865 4.530432 4.941353 10.740958 4.604360 42 H 7.184550 6.300253 8.291610 14.951851 7.201571 43 H 6.762872 6.169270 7.455341 14.724579 7.046103 44 H 3.255140 3.966814 4.099977 10.999753 4.117017 45 H 2.502610 4.183026 2.764909 9.243818 3.735767 46 H 5.630405 6.945451 2.992419 9.638418 6.652174 47 H 6.629851 7.923925 3.467618 10.533759 7.737185 48 H 6.094498 6.953715 4.181362 11.328551 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969353 2.523793 1.504031 2.481515 17 C 7.206074 4.787689 4.820750 3.915364 4.675148 18 C 6.660401 4.388099 4.276858 3.672042 4.348344 19 C 10.358200 8.983881 8.944995 8.925040 9.262445 20 C 7.370176 5.371399 5.292238 4.935458 5.478746 21 C 8.355599 6.411048 6.535320 6.147792 6.770605 22 C 9.234032 7.494115 7.604132 7.346402 7.885143 23 C 9.239074 7.691981 7.643404 7.547166 7.933261 24 C 8.355098 6.849537 6.613102 6.601600 6.869266 25 C 7.379568 5.649112 5.356453 5.239248 5.559524 26 C 3.316249 2.517184 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391821 4.724889 3.809145 4.772099 4.662100 29 C 4.720394 5.084929 4.352898 5.125935 5.100762 30 C 4.405552 4.397897 3.851229 4.424036 4.641589 31 C 3.710743 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221416 6.623568 7.629428 33 H 1.081168 2.865434 3.577861 4.880652 5.914854 34 H 4.332840 2.645476 1.924004 2.496188 3.096269 35 H 4.931218 2.743124 2.169647 1.093842 2.155545 36 H 8.126049 5.746081 5.880040 4.951644 5.674302 37 H 8.595655 6.557745 6.822881 6.312837 7.049856 38 H 10.069718 8.353901 8.565209 8.278066 8.865378 39 H 8.606286 7.310180 6.957026 7.078427 7.210504 40 H 6.832185 5.163092 4.640626 4.613831 4.784995 41 H 3.981558 3.819017 2.722644 3.864015 3.820950 42 H 5.553790 6.132876 5.436723 6.177139 6.065358 43 H 5.064015 5.079077 4.700319 5.098261 5.354080 44 H 2.736726 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057204 4.220067 2.781307 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829179 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429824 2.802349 24 C 5.543673 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314059 6.775112 27 C 4.875676 7.243431 6.564562 10.553811 7.385978 28 C 6.130566 8.535669 7.917332 11.890659 8.766155 29 C 6.579040 8.991056 8.560670 12.937363 9.560425 30 C 5.872798 8.217199 7.969606 12.752485 9.104712 31 C 4.530558 6.854908 6.616139 11.508986 7.774888 32 H 6.732516 7.881479 6.995814 8.833180 7.081992 33 H 5.738240 7.638302 7.222410 11.280769 8.078421 34 H 2.456341 4.208233 3.193652 7.119456 3.801507 35 H 2.118839 4.260536 4.331868 9.807011 5.702871 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744604 2.729523 4.584515 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779264 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791645 6.922747 42 H 7.643646 10.057945 9.637377 13.955937 10.631109 43 H 6.516694 8.774820 8.669027 13.644163 9.878810 44 H 3.395142 5.153352 5.022541 9.905035 6.144476 45 H 2.546479 3.916770 3.536379 8.150701 4.488628 46 H 2.767612 4.804082 4.193182 8.574666 5.087831 47 H 2.691685 4.484094 4.393338 9.424737 5.576526 48 H 3.436137 5.708154 5.405108 10.243392 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045119 9.089726 9.051080 7.944779 6.731783 27 C 8.715131 9.626724 9.389012 8.169870 7.082035 28 C 10.098538 11.010788 10.749381 9.508554 8.444392 29 C 10.856259 11.868242 11.733486 10.547293 9.401778 30 C 10.335016 11.446573 11.474316 10.382477 9.148618 31 C 8.979816 10.114771 10.203110 9.163159 7.898199 32 H 7.841762 8.290637 8.035551 7.286119 6.779547 33 H 9.094812 10.055928 10.113133 9.207981 8.153789 34 H 5.126618 6.019092 5.867299 4.751584 3.563651 35 H 6.803731 8.074424 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274653 5.284437 4.287797 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269422 9.066393 8.697492 7.426877 6.440315 42 H 11.933854 12.934975 12.771600 11.564913 10.440990 43 H 11.062535 12.226333 12.337345 11.291463 10.024936 44 H 7.106628 8.266940 8.584627 7.808203 6.570902 45 H 5.425554 6.531667 6.839299 6.122509 4.929089 46 H 6.445978 7.431446 7.308691 6.148410 4.918917 47 H 6.776868 7.930190 8.081767 7.112748 5.802163 48 H 7.834087 8.936217 8.936427 7.821873 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280132 7.282969 33 H 3.139216 3.621659 4.036801 4.063077 3.627598 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040593 4.998670 5.053842 4.100497 36 H 7.302251 8.319306 9.606204 10.030534 9.211745 37 H 8.342865 9.153815 10.523855 11.167543 10.521946 38 H 10.066853 10.649176 12.035354 12.863321 12.395618 39 H 8.171932 8.212976 9.498139 10.629538 10.606135 40 H 5.914445 6.148820 7.488503 8.494845 8.333486 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038902 45 H 3.461930 4.492439 5.717571 6.137523 5.430522 46 H 3.323272 3.655701 4.738557 5.443714 5.226128 47 H 4.009956 4.730028 5.643919 5.965031 5.411111 48 H 2.667389 3.193267 3.931819 4.240540 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951185 4.913307 0.000000 35 H 2.828816 7.122951 4.811887 3.496324 0.000000 36 H 7.851828 8.679522 8.565698 5.249569 5.203899 37 H 9.143886 8.289865 9.273544 5.652612 6.815305 38 H 11.048037 9.038280 10.897395 7.041285 8.943655 39 H 9.463347 7.351760 9.479902 5.038548 8.087416 40 H 7.142113 6.430579 7.563392 2.781922 5.629958 41 H 3.369128 5.308147 4.159715 3.167092 4.521330 42 H 3.390762 8.069719 4.830281 6.932728 6.061381 43 H 2.135737 8.075734 4.155196 6.558952 4.571772 44 H 2.797206 5.152399 2.705775 3.635796 2.575767 45 H 4.102273 4.582243 3.800278 2.549823 3.015037 46 H 4.249169 7.395447 6.230514 2.672549 3.062344 47 H 4.431903 8.581356 6.845221 3.908530 2.517633 48 H 3.069278 7.893227 5.738728 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459456 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475319 0.000000 41 H 8.220108 8.819058 10.110465 7.368333 5.462796 42 H 11.093415 12.250841 13.935294 11.606029 9.513835 43 H 9.719741 11.165991 13.144026 11.567573 9.251571 44 H 6.045237 7.113533 9.073834 8.325086 6.127989 45 H 4.822883 5.519147 7.348669 6.698194 4.618224 46 H 5.815415 6.883755 8.458287 6.373319 4.036053 47 H 5.374419 6.967096 8.861971 7.529184 5.141325 48 H 6.704217 8.114517 9.926684 8.087039 5.700435 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399383 6.061016 4.768276 4.400702 47 H 4.899458 6.879767 5.990692 4.923654 4.818292 48 H 3.557220 5.138038 4.550295 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820496438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000003 -0.000003 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2656 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2358 1320. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 -0.000001021 -0.000000820 2 9 0.000000014 -0.000000206 -0.000000167 3 9 0.000000949 0.000001274 0.000000547 4 8 0.000000237 0.000000297 0.000000167 5 7 -0.000000606 0.000000308 0.000000501 6 7 -0.000000646 0.000000332 0.000000773 7 7 -0.000000890 0.000000670 0.000001056 8 7 0.000000022 -0.000000339 -0.000000328 9 7 -0.000000280 -0.000000114 0.000000141 10 6 -0.000000799 0.000000633 0.000001030 11 6 -0.000000629 0.000000497 0.000000710 12 6 -0.000000416 -0.000000104 0.000000148 13 6 0.000000093 0.000000080 -0.000000009 14 6 0.000000292 -0.000000248 -0.000000367 15 6 0.000000728 -0.000000169 -0.000000574 16 6 0.000000015 -0.000000464 -0.000000532 17 6 -0.000000117 -0.000000920 -0.000000703 18 6 -0.000000137 -0.000000701 -0.000000318 19 6 -0.000000237 -0.000000197 0.000000069 20 6 -0.000000135 -0.000000481 -0.000000423 21 6 -0.000000486 -0.000000794 -0.000000484 22 6 -0.000000529 -0.000000602 -0.000000232 23 6 -0.000000247 -0.000000279 -0.000000174 24 6 -0.000000019 -0.000000015 -0.000000153 25 6 0.000000052 -0.000000065 -0.000000083 26 6 0.000000324 0.000000318 0.000000073 27 6 0.000000519 0.000000707 0.000000303 28 6 0.000000716 0.000000899 0.000000385 29 6 0.000000664 0.000000752 0.000000264 30 6 0.000000396 0.000000380 0.000000093 31 6 0.000000250 0.000000150 0.000000036 32 1 -0.000000954 0.000000784 0.000001241 33 1 -0.000000552 0.000000400 0.000000732 34 1 0.000000176 0.000000193 0.000000059 35 1 0.000000205 -0.000000401 -0.000000445 36 1 -0.000000378 -0.000001223 -0.000000830 37 1 -0.000000650 -0.000001031 -0.000000508 38 1 -0.000000690 -0.000000844 -0.000000290 39 1 0.000000206 0.000000237 0.000000106 40 1 0.000000271 0.000000031 -0.000000092 41 1 0.000000591 0.000000836 0.000000359 42 1 0.000000791 0.000000933 0.000000337 43 1 0.000000346 0.000000247 0.000000002 44 1 -0.000000475 -0.000000220 0.000000091 45 1 -0.000000532 -0.000000241 0.000000097 46 1 0.000000865 0.000000075 -0.000000466 47 1 0.000000879 -0.000000373 -0.000000819 48 1 0.000000906 0.000000015 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000026 Search for a local minimum. Step number 195 out of a maximum of 270 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 195 DE= -1.77D-11 DEPred=-7.74D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-7.37459385D-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= 2.47670433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000305 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 -0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00000 0.00000 3.11733 D3 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 -0.00000 0.00000 -0.00000 -0.00000 1.23066 D6 -0.87694 0.00000 0.00000 -0.00000 -0.00000 -0.87694 D7 -2.97332 -0.00000 0.00000 -0.00000 -0.00000 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11116 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 0.00000 0.00000 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3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.538812D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961552 7.975974 6.687836 2 9 0 -2.023077 10.801304 2.789509 3 9 0 2.366686 9.389060 -0.064352 4 8 0 1.086730 8.436997 4.451646 5 7 0 1.114463 11.198083 5.101789 6 7 0 2.091485 10.926245 5.993003 7 7 0 2.730194 12.591053 4.598077 8 7 0 -0.482870 7.381286 6.490170 9 7 0 3.758072 4.204100 11.986490 10 6 0 3.034027 11.786246 5.648973 11 6 0 1.514388 12.187887 4.279504 12 6 0 -0.113720 10.439114 5.102063 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347731 8.334934 4.370520 15 6 0 -1.352028 7.106935 3.450614 16 6 0 -1.466690 7.890382 5.802418 17 6 0 -2.180342 7.281641 8.048483 18 6 0 -0.859626 7.036330 7.770413 19 6 0 2.978127 4.688848 11.273372 20 6 0 0.127340 6.443665 8.683989 21 6 0 -0.105067 6.381621 10.065757 22 6 0 0.823515 5.805765 10.917170 23 6 0 2.016629 5.283152 10.397745 24 6 0 2.264218 5.348847 9.020061 25 6 0 1.326457 5.924076 8.176594 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174316 9.306649 1.956447 28 6 0 1.280411 9.737411 0.642402 29 6 0 0.304997 10.513590 0.034951 30 6 0 -0.814914 10.866130 0.781475 31 6 0 -0.918333 10.434426 2.093901 32 1 0 3.973727 11.838109 6.182013 33 1 0 0.894715 12.578364 3.484232 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212216 8.961750 4.133335 36 1 0 -2.730391 7.073641 8.954860 37 1 0 -1.012203 6.804203 10.485765 38 1 0 0.637326 5.764889 11.985034 39 1 0 3.188287 4.946545 8.618752 40 1 0 1.513910 5.969467 7.109681 41 1 0 1.956511 8.704837 2.401820 42 1 0 0.423446 10.832039 -0.994594 43 1 0 -1.610090 11.470828 0.359336 44 1 0 -0.937217 11.094417 4.812065 45 1 0 -0.271821 10.114800 6.132280 46 1 0 -0.462524 6.499240 3.630770 47 1 0 -2.238524 6.494179 3.634457 48 1 0 -1.357601 7.412354 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432442 3.917682 5.615126 2.836732 0.000000 6 N 5.892374 5.216091 6.255416 3.095427 1.350085 7 N 7.619844 5.391447 5.667729 4.469742 2.191957 8 N 2.556675 5.269122 7.423805 2.780963 4.364288 9 N 9.351797 12.709415 13.192519 9.045848 10.163836 10 C 7.179442 5.892448 6.231687 4.055000 2.080883 11 C 6.601084 4.081220 5.237263 3.779113 1.347518 12 C 4.085570 3.020717 5.826394 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718253 3.812575 5.602848 2.952740 5.054448 16 C 1.739513 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330052 9.535972 4.994581 5.905697 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590948 12.288606 8.010115 9.161430 20 C 3.984200 7.639254 9.498605 4.775619 6.034157 21 C 4.702320 8.726748 10.852343 6.096162 7.023285 22 C 6.076496 9.955770 11.653978 6.985390 7.936019 23 C 6.767347 10.230076 11.244398 6.794670 7.990460 24 C 6.296804 9.323623 9.942856 5.638579 7.133607 25 C 4.981336 8.001713 9.000077 4.499721 6.108561 26 C 5.261458 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942726 5.176545 30 C 6.917092 2.344368 3.608288 4.794485 4.743185 31 C 5.596693 1.356071 4.067210 3.683607 3.709828 32 H 7.954246 6.967475 6.899094 4.785027 3.122805 33 H 6.805576 3.486272 4.993076 4.257191 2.137746 34 H 4.132652 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239289 10.615439 6.058720 6.829354 37 H 4.426881 8.731038 11.375559 6.594098 7.267467 38 H 6.775036 10.816694 12.700905 8.005877 8.782158 39 H 7.122247 9.768141 9.788118 5.827914 7.466693 40 H 4.922782 7.383820 7.992971 3.651895 5.615123 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867641 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476171 44 H 4.164269 2.314246 6.132166 3.359784 2.074628 45 H 3.481073 3.835661 6.773970 2.735912 2.038921 46 H 4.215631 4.653042 5.478085 2.613222 5.170098 47 H 3.470103 4.394506 6.577954 3.936961 5.960059 48 H 4.611235 3.475404 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406674 0.000000 9 N 9.158964 11.224356 7.634765 0.000000 10 C 1.321493 1.358091 5.699110 9.908446 0.000000 11 C 2.204736 1.319930 5.655041 11.321334 2.084722 12 C 2.427756 3.601762 3.378376 10.062877 3.467303 13 C 3.305712 4.411515 2.978563 10.030042 4.294136 14 C 4.601690 5.898797 2.479989 10.056640 5.722395 15 C 5.736607 6.932298 3.173264 10.363433 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979685 8.013021 2.306442 7.761696 7.296489 18 C 5.196122 7.335221 1.378391 6.864398 6.497903 19 C 8.220313 10.347264 6.488971 1.162684 9.055940 20 C 5.585051 7.826871 2.462587 5.394847 6.797303 21 C 6.485813 8.745929 3.731874 4.832666 7.653226 22 C 7.216265 9.466071 4.877216 3.510043 8.270818 23 C 7.159040 9.356855 5.091051 2.592507 8.116413 24 C 6.348251 8.498272 4.251782 3.513082 7.307322 25 C 5.511355 7.695768 2.870741 4.835946 6.608306 26 C 4.061642 4.396076 4.436534 11.371210 4.692275 27 C 4.445006 4.492914 5.196916 11.546149 4.820962 28 C 5.540768 5.088469 6.546517 12.862530 5.686708 29 C 6.233796 5.569520 7.218166 13.948931 6.370596 30 C 5.967478 5.487222 6.696535 13.814746 6.273237 31 C 4.950141 4.922773 5.370147 12.591626 5.485172 32 H 2.100013 2.149920 6.310268 9.592525 1.081600 33 H 3.233526 2.147043 6.159791 12.272550 3.144870 34 H 3.195945 4.960903 1.948207 8.181638 4.320578 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845848 8.901762 3.349730 7.715258 8.146536 37 H 6.841711 9.064107 4.071609 5.636332 8.036622 38 H 8.041057 10.273448 5.836189 3.489287 9.063475 39 H 6.622262 8.649519 4.892466 3.495359 7.458210 40 H 5.113727 7.185603 2.522728 5.651199 6.187030 41 H 4.224864 4.530431 4.941353 10.740956 4.604359 42 H 7.184549 6.300252 8.291610 14.951850 7.201570 43 H 6.762872 6.169270 7.455341 14.724578 7.046103 44 H 3.255140 3.966814 4.099977 10.999754 4.117016 45 H 2.502610 4.183026 2.764909 9.243819 3.735767 46 H 5.630407 6.945453 2.992422 9.638421 6.652176 47 H 6.629852 7.923926 3.467618 10.533759 7.737186 48 H 6.094500 6.953718 4.181364 11.328553 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969353 2.523793 1.504031 2.481515 17 C 7.206072 4.787687 4.820750 3.915364 4.675150 18 C 6.660400 4.388098 4.276858 3.672042 4.348346 19 C 10.358200 8.983881 8.944995 8.925040 9.262447 20 C 7.370175 5.371398 5.292237 4.935458 5.478748 21 C 8.355601 6.411051 6.535322 6.147793 6.770606 22 C 9.234035 7.494118 7.604133 7.346402 7.885144 23 C 9.239073 7.691981 7.643403 7.547166 7.933263 24 C 8.355094 6.849534 6.613100 6.601600 6.869268 25 C 7.379563 5.649108 5.356450 5.239248 5.559526 26 C 3.316250 2.517183 1.524913 2.537656 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084928 4.352897 5.125935 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332840 2.645475 1.924004 2.496189 3.096272 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126045 5.746078 5.880039 4.951644 5.674303 37 H 8.595661 6.557750 6.822884 6.312839 7.049857 38 H 10.069723 8.353905 8.565211 8.278067 8.865379 39 H 8.606279 7.310176 6.957022 7.078426 7.210506 40 H 6.832177 5.163085 4.640620 4.613829 4.784998 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553789 6.132875 5.436723 6.177139 6.065359 43 H 5.064015 5.079076 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030873 2.503319 3.718858 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314058 6.775111 27 C 4.875677 7.243431 6.564562 10.553810 7.385978 28 C 6.130567 8.535669 7.917332 11.890658 8.766155 29 C 6.579041 8.991056 8.560669 12.937362 9.560425 30 C 5.872798 8.217198 7.969606 12.752485 9.104711 31 C 4.530558 6.854908 6.616139 11.508986 7.774887 32 H 6.732517 7.881476 6.995812 8.833180 7.081991 33 H 5.738240 7.638300 7.222409 11.280770 8.078420 34 H 2.456342 4.208232 3.193651 7.119455 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829087 2.744602 2.729523 4.584515 2.162161 38 H 6.867994 5.073088 4.649780 2.672765 3.408477 39 H 6.186011 5.882182 4.633841 2.675365 3.408082 40 H 3.779262 4.031209 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287793 9.791644 6.922746 42 H 7.643646 10.057945 9.637377 13.955936 10.631109 43 H 6.516694 8.774819 8.669027 13.644162 9.878810 44 H 3.395141 5.153351 5.022541 9.905035 6.144476 45 H 2.546479 3.916768 3.536378 8.150702 4.488628 46 H 2.767613 4.804085 4.193185 8.574669 5.087834 47 H 2.691685 4.484095 4.393339 9.424738 5.576526 48 H 3.436137 5.708155 5.405110 10.243394 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045120 9.089727 9.051079 7.944777 6.731780 27 C 8.715132 9.626724 9.389011 8.169868 7.082033 28 C 10.098539 11.010789 10.749380 9.508551 8.444389 29 C 10.856260 11.868242 11.733485 10.547290 9.401775 30 C 10.335017 11.446574 11.474316 10.382474 9.148615 31 C 8.979817 10.114772 10.203110 9.163157 7.898196 32 H 7.841765 8.290640 8.035551 7.286114 6.779541 33 H 9.094814 10.055930 10.113133 9.207978 8.153785 34 H 5.126618 6.019092 5.867298 4.751581 3.563648 35 H 6.803731 8.074424 8.405833 7.547955 6.172327 36 H 2.933481 4.253048 5.274653 5.284438 4.287799 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269423 9.066393 8.697491 7.426875 6.440312 42 H 11.933855 12.934976 12.771600 11.564910 10.440988 43 H 11.062537 12.226334 12.337345 11.291460 10.024934 44 H 7.106631 8.266942 8.584628 7.808201 6.570899 45 H 5.425557 6.531670 6.839299 6.122506 4.929085 46 H 6.445980 7.431449 7.308695 6.148413 4.918921 47 H 6.776867 7.930190 8.081768 7.112749 5.802165 48 H 7.834089 8.936218 8.936429 7.821875 6.539993 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280131 7.282970 33 H 3.139217 3.621660 4.036802 4.063077 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319306 9.606204 10.030534 9.211744 37 H 8.342868 9.153817 10.523858 11.167546 10.521949 38 H 10.066855 10.649177 12.035356 12.863323 12.395620 39 H 8.171928 8.212972 9.498134 10.629534 10.606131 40 H 5.914440 6.148815 7.488499 8.494841 8.333481 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951185 4.913307 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851827 8.679518 8.565695 5.249568 5.203898 37 H 9.143889 8.289872 9.273550 5.652615 6.815306 38 H 11.048039 9.038286 10.897399 7.041286 8.943656 39 H 9.463343 7.351752 9.479896 5.038544 8.087415 40 H 7.142108 6.430569 7.563385 2.781916 5.629956 41 H 3.369128 5.308146 4.159716 3.167092 4.521331 42 H 3.390762 8.069719 4.830281 6.932728 6.061382 43 H 2.135737 8.075734 4.155197 6.558952 4.571772 44 H 2.797206 5.152399 2.705774 3.635796 2.575765 45 H 4.102273 4.582243 3.800278 2.549823 3.015035 46 H 4.249167 7.395450 6.230515 2.672553 3.062344 47 H 4.431903 8.581358 6.845222 3.908532 2.517634 48 H 3.069277 7.893230 5.738730 3.764918 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.715539 2.459456 0.000000 39 H 6.298275 4.957898 4.302202 0.000000 40 H 4.757939 4.298369 4.957753 2.475319 0.000000 41 H 8.220108 8.819061 10.110466 7.368329 5.462791 42 H 11.093415 12.250844 13.935296 11.606025 9.513831 43 H 9.719740 11.165994 13.144028 11.567569 9.251567 44 H 6.045235 7.113539 9.073838 8.325082 6.127983 45 H 4.822879 5.519153 7.348673 6.698190 4.618217 46 H 5.815419 6.883757 8.458290 6.373323 4.036059 47 H 5.374420 6.967094 8.861970 7.529186 5.141329 48 H 6.704218 8.114518 9.926685 8.087042 5.700438 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399381 6.061013 4.768275 4.400704 47 H 4.899462 6.879770 5.990691 4.923653 4.818292 48 H 3.557226 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821122550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000001 -0.000000 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000992 -0.000000793 2 9 0.000000024 -0.000000201 -0.000000195 3 9 0.000000958 0.000001263 0.000000533 4 8 0.000000223 0.000000317 0.000000123 5 7 -0.000000613 0.000000298 0.000000480 6 7 -0.000000649 0.000000294 0.000000785 7 7 -0.000000881 0.000000691 0.000001051 8 7 0.000000104 -0.000000354 -0.000000364 9 7 -0.000000257 -0.000000116 0.000000161 10 6 -0.000000850 0.000000660 0.000000987 11 6 -0.000000556 0.000000478 0.000000758 12 6 -0.000000460 -0.000000074 0.000000185 13 6 0.000000124 0.000000065 0.000000004 14 6 0.000000254 -0.000000268 -0.000000336 15 6 0.000000748 -0.000000108 -0.000000569 16 6 0.000000001 -0.000000402 -0.000000503 17 6 -0.000000240 -0.000000979 -0.000000732 18 6 -0.000000139 -0.000000645 -0.000000303 19 6 -0.000000416 -0.000000099 -0.000000089 20 6 -0.000000114 -0.000000521 -0.000000415 21 6 -0.000000461 -0.000000733 -0.000000427 22 6 -0.000000461 -0.000000668 -0.000000239 23 6 -0.000000170 -0.000000319 -0.000000119 24 6 0.000000003 -0.000000014 -0.000000049 25 6 0.000000053 -0.000000151 -0.000000093 26 6 0.000000337 0.000000319 0.000000066 27 6 0.000000507 0.000000705 0.000000314 28 6 0.000000716 0.000000898 0.000000397 29 6 0.000000666 0.000000752 0.000000252 30 6 0.000000383 0.000000392 0.000000105 31 6 0.000000241 0.000000156 0.000000051 32 1 -0.000000965 0.000000774 0.000001226 33 1 -0.000000557 0.000000395 0.000000715 34 1 0.000000142 0.000000176 0.000000049 35 1 0.000000197 -0.000000441 -0.000000471 36 1 -0.000000384 -0.000001239 -0.000000851 37 1 -0.000000633 -0.000001034 -0.000000507 38 1 -0.000000697 -0.000000835 -0.000000319 39 1 0.000000191 0.000000255 0.000000108 40 1 0.000000278 0.000000051 -0.000000103 41 1 0.000000589 0.000000826 0.000000354 42 1 0.000000789 0.000000931 0.000000334 43 1 0.000000350 0.000000247 0.000000001 44 1 -0.000000471 -0.000000225 0.000000110 45 1 -0.000000519 -0.000000234 0.000000100 46 1 0.000000892 0.000000057 -0.000000445 47 1 0.000000888 -0.000000365 -0.000000824 48 1 0.000000910 0.000000015 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000018 Search for a local minimum. Step number 196 out of a maximum of 270 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 196 Trust test= 0.00D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.34884751D-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= 2.47670433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000246 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.672690D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961553 7.975970 6.687834 2 9 0 -2.023076 10.801306 2.789511 3 9 0 2.366685 9.389059 -0.064353 4 8 0 1.086730 8.436997 4.451645 5 7 0 1.114464 11.198082 5.101790 6 7 0 2.091486 10.926245 5.993003 7 7 0 2.730193 12.591053 4.598076 8 7 0 -0.482870 7.381286 6.490170 9 7 0 3.758073 4.204105 11.986491 10 6 0 3.034028 11.786246 5.648971 11 6 0 1.514388 12.187886 4.279503 12 6 0 -0.113719 10.439112 5.102064 13 6 0 -0.055710 9.197587 4.168441 14 6 0 -1.347730 8.334934 4.370520 15 6 0 -1.352027 7.106935 3.450613 16 6 0 -1.466690 7.890381 5.802417 17 6 0 -2.180343 7.281637 8.048481 18 6 0 -0.859626 7.036329 7.770413 19 6 0 2.978127 4.688851 11.273373 20 6 0 0.127340 6.443665 8.683989 21 6 0 -0.105067 6.381624 10.065757 22 6 0 0.823516 5.805769 10.917171 23 6 0 2.016628 5.283154 10.397746 24 6 0 2.264217 5.348845 9.020062 25 6 0 1.326456 5.924073 8.176594 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174316 9.306649 1.956446 28 6 0 1.280410 9.737412 0.642402 29 6 0 0.304997 10.513592 0.034952 30 6 0 -0.814914 10.866132 0.781477 31 6 0 -0.918333 10.434428 2.093902 32 1 0 3.973728 11.838109 6.182011 33 1 0 0.894714 12.578362 3.484232 34 1 0 0.938639 8.021953 5.322107 35 1 0 -2.212216 8.961750 4.133335 36 1 0 -2.730393 7.073635 8.954857 37 1 0 -1.012201 6.804208 10.485765 38 1 0 0.637328 5.764896 11.985034 39 1 0 3.188285 4.946541 8.618753 40 1 0 1.513908 5.969462 7.109680 41 1 0 1.956510 8.704835 2.401819 42 1 0 0.423446 10.832042 -0.994593 43 1 0 -1.610089 11.470831 0.359338 44 1 0 -0.937217 11.094416 4.812068 45 1 0 -0.271819 10.114798 6.132281 46 1 0 -0.462523 6.499240 3.630768 47 1 0 -2.238523 6.494179 3.634456 48 1 0 -1.357601 7.412355 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905118 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647761 4.245414 4.789462 0.000000 5 N 5.432445 3.917680 5.615127 2.836732 0.000000 6 N 5.892378 5.216090 6.255417 3.095428 1.350085 7 N 7.619846 5.391444 5.667728 4.469742 2.191957 8 N 2.556675 5.269122 7.423805 2.780963 4.364288 9 N 9.351797 12.709413 13.192519 9.045847 10.163833 10 C 7.179445 5.892446 6.231687 4.055001 2.080882 11 C 6.601086 4.081217 5.237263 3.779113 1.347518 12 C 4.085572 3.020717 5.826395 2.423343 1.443769 13 C 4.035295 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437950 3.846398 15 C 3.718252 3.812576 5.602847 2.952739 5.054448 16 C 1.739512 4.226187 7.166574 2.939954 4.253719 17 C 1.715735 6.330052 9.535972 4.994582 5.905699 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590946 12.288606 8.010115 9.161428 20 C 3.984200 7.639254 9.498605 4.775619 6.034157 21 C 4.702320 8.726746 10.852342 6.096161 7.023282 22 C 6.076496 9.955768 11.653978 6.985389 7.936016 23 C 6.767347 10.230075 11.244399 6.794670 7.990458 24 C 6.296804 9.323624 9.942857 5.638580 7.133608 25 C 4.981336 8.001714 9.000078 4.499722 6.108562 26 C 5.261458 2.376907 3.625450 2.355150 3.032575 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942726 5.176544 30 C 6.917092 2.344368 3.608288 4.794485 4.743184 31 C 5.596693 1.356071 4.067210 3.683607 3.709827 32 H 7.954251 6.967473 6.899094 4.785028 3.122804 33 H 6.805577 3.486268 4.993075 4.257190 2.137746 34 H 4.132653 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226516 3.355553 4.123819 36 H 2.450925 7.239290 10.615438 6.058721 6.829357 37 H 4.426881 8.731035 11.375557 6.594097 7.267463 38 H 6.775037 10.816692 12.700904 8.005875 8.782154 39 H 7.122246 9.768143 9.788121 5.827915 7.466695 40 H 4.922782 7.383822 7.992973 3.651898 5.615127 41 H 6.564184 4.514709 2.591989 2.242775 3.770300 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354616 2.554323 4.508660 5.764023 5.476169 44 H 4.164270 2.314247 6.132168 3.359784 2.074628 45 H 3.481077 3.835662 6.773970 2.735911 2.038921 46 H 4.215629 4.653043 5.478083 2.613221 5.170097 47 H 3.470100 4.394507 6.577952 3.936960 5.960059 48 H 4.611234 3.475405 4.884446 3.350818 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406674 0.000000 9 N 9.158962 11.224354 7.634765 0.000000 10 C 1.321493 1.358091 5.699111 9.908444 0.000000 11 C 2.204736 1.319930 5.655041 11.321332 2.084722 12 C 2.427756 3.601762 3.378374 10.062874 3.467303 13 C 3.305713 4.411514 2.978563 10.030041 4.294136 14 C 4.601691 5.898796 2.479989 10.056640 5.722395 15 C 5.736607 6.932297 3.173265 10.363435 6.779839 16 C 4.681177 6.415652 1.303872 8.895479 5.954643 17 C 5.979689 8.013024 2.306442 7.761695 7.296493 18 C 5.196124 7.335222 1.378391 6.864398 6.497905 19 C 8.220312 10.347263 6.488970 1.162684 9.055939 20 C 5.585052 7.826871 2.462587 5.394847 6.797304 21 C 6.485811 8.745927 3.731874 4.832666 7.653224 22 C 7.216263 9.466069 4.877216 3.510043 8.270816 23 C 7.159039 9.356855 5.091051 2.592506 8.116413 24 C 6.348253 8.498274 4.251782 3.513082 7.307324 25 C 5.511358 7.695771 2.870741 4.835946 6.608309 26 C 4.061642 4.396075 4.436534 11.371210 4.692273 27 C 4.445007 4.492913 5.196916 11.546149 4.820962 28 C 5.540768 5.088467 6.546516 12.862530 5.686707 29 C 6.233795 5.569517 7.218166 13.948931 6.370595 30 C 5.967477 5.487218 6.696535 13.814745 6.273234 31 C 4.950140 4.922770 5.370146 12.591625 5.485170 32 H 2.100013 2.149920 6.310269 9.592524 1.081600 33 H 3.233526 2.147043 6.159789 12.272548 3.144870 34 H 3.195946 4.960904 1.948207 8.181637 4.320579 35 H 5.083252 6.149409 3.323127 10.952242 6.148008 36 H 6.845853 8.901767 3.349730 7.715258 8.146541 37 H 6.841708 9.064103 4.071608 5.636332 8.036619 38 H 8.041053 10.273444 5.836189 3.489287 9.063472 39 H 6.622265 8.649523 4.892467 3.495359 7.458214 40 H 5.113733 7.185609 2.522729 5.651199 6.187036 41 H 4.224865 4.530432 4.941353 10.740957 4.604360 42 H 7.184548 6.300250 8.291610 14.951850 7.201568 43 H 6.762870 6.169266 7.455340 14.724577 7.046100 44 H 3.255139 3.966814 4.099975 10.999750 4.117016 45 H 2.502610 4.183026 2.764908 9.243814 3.735767 46 H 5.630408 6.945452 2.992423 9.638422 6.652176 47 H 6.629852 7.923925 3.467619 10.533761 7.737186 48 H 6.094501 6.953717 4.181364 11.328555 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523793 1.504031 2.481515 17 C 7.206074 4.787688 4.820750 3.915364 4.675149 18 C 6.660400 4.388097 4.276858 3.672042 4.348346 19 C 10.358198 8.983878 8.944994 8.925040 9.262448 20 C 7.370175 5.371396 5.292237 4.935458 5.478748 21 C 8.355599 6.411047 6.535320 6.147793 6.770607 22 C 9.234032 7.494114 7.604132 7.346402 7.885145 23 C 9.239072 7.691978 7.643403 7.547166 7.933264 24 C 8.355095 6.849533 6.613100 6.601600 6.869269 25 C 7.379565 5.649108 5.356451 5.239248 5.559527 26 C 3.316248 2.517183 1.524913 2.537656 2.999823 27 C 3.716687 3.582795 2.533334 3.623906 3.667926 28 C 4.391819 4.724888 3.809145 4.772099 4.662100 29 C 4.720392 5.084929 4.352898 5.125935 5.100763 30 C 4.405550 4.397897 3.851229 4.424036 4.641588 31 C 3.710741 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577861 4.880651 5.914853 34 H 4.332840 2.645475 1.924004 2.496189 3.096272 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126048 5.746080 5.880040 4.951644 5.674302 37 H 8.595657 6.557746 6.822881 6.312838 7.049857 38 H 10.069719 8.353900 8.565208 8.278066 8.865380 39 H 8.606282 7.310176 6.957023 7.078427 7.210507 40 H 6.832181 5.163087 4.640623 4.613831 4.784998 41 H 3.981559 3.819017 2.722644 3.864016 3.820952 42 H 5.553787 6.132876 5.436723 6.177139 6.065358 43 H 5.064012 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057204 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543672 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248562 5.763373 10.314058 6.775111 27 C 4.875676 7.243431 6.564562 10.553810 7.385978 28 C 6.130566 8.535669 7.917332 11.890658 8.766155 29 C 6.579040 8.991056 8.560670 12.937362 9.560425 30 C 5.872798 8.217199 7.969606 12.752484 9.104711 31 C 4.530558 6.854908 6.616139 11.508985 7.774887 32 H 6.732518 7.881481 6.995815 8.833180 7.081993 33 H 5.738239 7.638301 7.222409 11.280767 8.078419 34 H 2.456342 4.208233 3.193652 7.119455 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744603 2.729523 4.584515 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882181 4.633841 2.675365 3.408082 40 H 3.779263 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287793 9.791644 6.922746 42 H 7.643646 10.057945 9.637377 13.955936 10.631109 43 H 6.516694 8.774819 8.669027 13.644161 9.878810 44 H 3.395140 5.153350 5.022539 9.905031 6.144473 45 H 2.546479 3.916770 3.536377 8.150697 4.488626 46 H 2.767613 4.804085 4.193186 8.574671 5.087835 47 H 2.691684 4.484093 4.393339 9.424739 5.576527 48 H 3.436137 5.708155 5.405110 10.243396 6.527925 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045118 9.089725 9.051079 7.944777 6.731782 27 C 8.715131 9.626723 9.389011 8.169869 7.082034 28 C 10.098538 11.010788 10.749380 9.508553 8.444390 29 C 10.856259 11.868241 11.733485 10.547291 9.401777 30 C 10.335016 11.446573 11.474315 10.382475 9.148616 31 C 8.979815 10.114771 10.203109 9.163157 7.898197 32 H 7.841764 8.290639 8.035551 7.286117 6.779545 33 H 9.094811 10.055927 10.113132 9.207978 8.153786 34 H 5.126618 6.019091 5.867298 4.751582 3.563649 35 H 6.803731 8.074423 8.405833 7.547955 6.172327 36 H 2.933482 4.253049 5.274653 5.284437 4.287798 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269422 9.066393 8.697491 7.426876 6.440313 42 H 11.933854 12.934975 12.771600 11.564912 10.440989 43 H 11.062535 12.226332 12.337344 11.291461 10.024935 44 H 7.106626 8.266937 8.584624 7.808199 6.570898 45 H 5.425553 6.531665 6.839295 6.122504 4.929084 46 H 6.445982 7.431451 7.308696 6.148414 4.918922 47 H 6.776868 7.930191 8.081769 7.112750 5.802165 48 H 7.834089 8.936219 8.936430 7.821877 6.539994 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508008 7.280129 7.282967 33 H 3.139215 3.621659 4.036801 4.063075 3.627595 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040593 4.998670 5.053842 4.100497 36 H 7.302251 8.319306 9.606204 10.030534 9.211745 37 H 8.342866 9.153815 10.523856 11.167544 10.521946 38 H 10.066853 10.649176 12.035354 12.863321 12.395617 39 H 8.171930 8.212974 9.498137 10.629536 10.606133 40 H 5.914443 6.148818 7.488502 8.494844 8.333484 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492439 5.717570 6.137522 5.430522 46 H 3.323270 3.655700 4.738555 5.443712 5.226126 47 H 4.009956 4.730029 5.643921 5.965032 5.411112 48 H 2.667390 3.193270 3.931821 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437306 4.951187 4.913307 0.000000 35 H 2.828816 7.122950 4.811884 3.496324 0.000000 36 H 7.851827 8.679524 8.565697 5.249569 5.203898 37 H 9.143887 8.289870 9.273545 5.652613 6.815305 38 H 11.048036 9.038283 10.897395 7.041285 8.943655 39 H 9.463344 7.351757 9.479898 5.038545 8.087415 40 H 7.142111 6.430576 7.563388 2.781919 5.629957 41 H 3.369128 5.308147 4.159716 3.167092 4.521330 42 H 3.390762 8.069716 4.830279 6.932728 6.061382 43 H 2.135737 8.075731 4.155193 6.558952 4.571772 44 H 2.797207 5.152398 2.705775 3.635795 2.575765 45 H 4.102274 4.582242 3.800278 2.549821 3.015036 46 H 4.249167 7.395450 6.230513 2.672552 3.062344 47 H 4.431904 8.581358 6.845220 3.908532 2.517634 48 H 3.069277 7.893230 5.738727 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.715540 2.459456 0.000000 39 H 6.298274 4.957898 4.302202 0.000000 40 H 4.757938 4.298369 4.957753 2.475319 0.000000 41 H 8.220108 8.819059 10.110465 7.368331 5.462794 42 H 11.093416 12.250842 13.935294 11.606027 9.513834 43 H 9.719741 11.165991 13.144025 11.567571 9.251570 44 H 6.045235 7.113533 9.073832 8.325082 6.127985 45 H 4.822882 5.519147 7.348667 6.698189 4.618218 46 H 5.815417 6.883758 8.458292 6.373324 4.036059 47 H 5.374419 6.967096 8.861972 7.529187 5.141328 48 H 6.704217 8.114518 9.926686 8.087043 5.700439 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460163 5.969719 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496668 6.399381 6.061013 4.768275 4.400703 47 H 4.899460 6.879769 5.990692 4.923652 4.818292 48 H 3.557224 5.138039 4.550294 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821358508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000004 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3171 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3512. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3110 755. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000000959 -0.000000746 2 9 -0.000000005 -0.000000194 -0.000000162 3 9 0.000000943 0.000001275 0.000000556 4 8 0.000000236 0.000000330 0.000000156 5 7 -0.000000586 0.000000202 0.000000549 6 7 -0.000000701 0.000000393 0.000000668 7 7 -0.000000782 0.000000716 0.000001076 8 7 0.000000075 -0.000000348 -0.000000299 9 7 -0.000000348 -0.000000068 0.000000081 10 6 -0.000000807 0.000000602 0.000001056 11 6 -0.000000675 0.000000443 0.000000778 12 6 -0.000000352 -0.000000059 0.000000168 13 6 0.000000117 0.000000086 0.000000033 14 6 0.000000278 -0.000000269 -0.000000404 15 6 0.000000765 -0.000000131 -0.000000552 16 6 0.000000107 -0.000000535 -0.000000422 17 6 -0.000000206 -0.000000970 -0.000000699 18 6 -0.000000129 -0.000000609 -0.000000521 19 6 -0.000000127 -0.000000269 0.000000160 20 6 -0.000000198 -0.000000486 -0.000000333 21 6 -0.000000447 -0.000000750 -0.000000418 22 6 -0.000000589 -0.000000606 -0.000000258 23 6 -0.000000291 -0.000000259 -0.000000124 24 6 0.000000052 -0.000000022 -0.000000135 25 6 0.000000026 -0.000000110 -0.000000190 26 6 0.000000280 0.000000315 0.000000112 27 6 0.000000560 0.000000696 0.000000273 28 6 0.000000709 0.000000915 0.000000348 29 6 0.000000644 0.000000751 0.000000285 30 6 0.000000423 0.000000370 0.000000078 31 6 0.000000235 0.000000174 -0.000000021 32 1 -0.000000948 0.000000788 0.000001232 33 1 -0.000000587 0.000000425 0.000000669 34 1 0.000000150 0.000000169 0.000000062 35 1 0.000000156 -0.000000420 -0.000000476 36 1 -0.000000384 -0.000001228 -0.000000847 37 1 -0.000000629 -0.000001050 -0.000000524 38 1 -0.000000689 -0.000000859 -0.000000308 39 1 0.000000243 0.000000241 0.000000095 40 1 0.000000285 0.000000060 -0.000000105 41 1 0.000000604 0.000000824 0.000000370 42 1 0.000000791 0.000000928 0.000000350 43 1 0.000000354 0.000000240 0.000000010 44 1 -0.000000505 -0.000000211 0.000000080 45 1 -0.000000535 -0.000000248 0.000000087 46 1 0.000000872 0.000000068 -0.000000451 47 1 0.000000871 -0.000000373 -0.000000822 48 1 0.000000909 0.000000021 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000020 Search for a local minimum. Step number 197 out of a maximum of 270 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 197 Trust test= 0.00D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.82162164D-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= 2.47670433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001093 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.041813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961554 7.975971 6.687836 2 9 0 -2.023076 10.801306 2.789511 3 9 0 2.366683 9.389055 -0.064354 4 8 0 1.086729 8.436996 4.451645 5 7 0 1.114468 11.198081 5.101788 6 7 0 2.091490 10.926241 5.993000 7 7 0 2.730199 12.591049 4.598074 8 7 0 -0.482871 7.381289 6.490172 9 7 0 3.758074 4.204105 11.986491 10 6 0 3.034034 11.786241 5.648968 11 6 0 1.514393 12.187885 4.279502 12 6 0 -0.113717 10.439114 5.102063 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347732 8.334936 4.370522 15 6 0 -1.352032 7.106938 3.450615 16 6 0 -1.466691 7.890384 5.802419 17 6 0 -2.180344 7.281638 8.048482 18 6 0 -0.859627 7.036330 7.770414 19 6 0 2.978128 4.688852 11.273373 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105076 6.381606 10.065756 22 6 0 0.823507 5.805751 10.917169 23 6 0 2.016629 5.283155 10.397746 24 6 0 2.264226 5.348866 9.020065 25 6 0 1.326464 5.924094 8.176598 26 6 0 0.056270 9.652057 2.717140 27 6 0 1.174314 9.306647 1.956446 28 6 0 1.280408 9.737408 0.642400 29 6 0 0.304996 10.513588 0.034950 30 6 0 -0.814915 10.866130 0.781475 31 6 0 -0.918333 10.434427 2.093901 32 1 0 3.973735 11.838101 6.182007 33 1 0 0.894719 12.578363 3.484231 34 1 0 0.938638 8.021954 5.322108 35 1 0 -2.212216 8.961754 4.133338 36 1 0 -2.730395 7.073636 8.954858 37 1 0 -1.012218 6.804174 10.485763 38 1 0 0.637312 5.764862 11.985031 39 1 0 3.188302 4.946577 8.618757 40 1 0 1.513924 5.969497 7.109685 41 1 0 1.956509 8.704833 2.401818 42 1 0 0.423444 10.832037 -0.994594 43 1 0 -1.610090 11.470829 0.359337 44 1 0 -0.937213 11.094419 4.812065 45 1 0 -0.271818 10.114800 6.132280 46 1 0 -0.462529 6.499241 3.630769 47 1 0 -2.238529 6.494182 3.634460 48 1 0 -1.357607 7.412357 2.401445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905120 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647762 4.245414 4.789462 0.000000 5 N 5.432448 3.917682 5.615126 2.836732 0.000000 6 N 5.892380 5.216091 6.255415 3.095427 1.350085 7 N 7.619849 5.391447 5.667728 4.469742 2.191957 8 N 2.556675 5.269122 7.423806 2.780962 4.364287 9 N 9.351798 12.709414 13.192519 9.045847 10.163833 10 C 7.179448 5.892448 6.231686 4.054999 2.080883 11 C 6.601089 4.081220 5.237264 3.779113 1.347518 12 C 4.085575 3.020717 5.826394 2.423343 1.443769 13 C 4.035297 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718250 3.812574 5.602848 2.952740 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253719 17 C 1.715735 6.330053 9.535972 4.994583 5.905702 18 C 2.544208 6.351225 8.793633 4.094435 5.323419 19 C 8.192199 11.590947 12.288606 8.010115 9.161428 20 C 3.984201 7.639254 9.498605 4.775619 6.034158 21 C 4.702319 8.726753 10.852348 6.096168 7.023297 22 C 6.076496 9.955774 11.653983 6.985395 7.936028 23 C 6.767348 10.230076 11.244398 6.794670 7.990458 24 C 6.296805 9.323618 9.942851 5.638573 7.133593 25 C 4.981337 8.001708 9.000072 4.499714 6.108547 26 C 5.261459 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833948 3.618052 2.350530 4.942726 5.176545 30 C 6.917093 2.344368 3.608288 4.794485 4.743185 31 C 5.596694 1.356071 4.067210 3.683607 3.709828 32 H 7.954253 6.967475 6.899092 4.785026 3.122805 33 H 6.805581 3.486272 4.993078 4.257192 2.137746 34 H 4.132653 4.786501 5.737792 0.975652 3.188611 35 H 2.838791 2.285957 6.226518 3.355553 4.123818 36 H 2.450925 7.239291 10.615439 6.058722 6.829360 37 H 4.426880 8.731048 11.375568 6.594109 7.267489 38 H 6.775036 10.816701 12.700913 8.005884 8.782174 39 H 7.122248 9.768133 9.788109 5.827903 7.466670 40 H 4.922784 7.383810 7.992961 3.651880 5.615097 41 H 6.564185 4.514709 2.591989 2.242776 3.770298 42 H 8.867641 4.506202 2.593014 5.986459 6.146330 43 H 7.354617 2.554323 4.508660 5.764023 5.476171 44 H 4.164275 2.314247 6.132166 3.359784 2.074627 45 H 3.481079 3.835661 6.773970 2.735912 2.038921 46 H 4.215628 4.653041 5.478083 2.613222 5.170097 47 H 3.470097 4.394505 6.577954 3.936960 5.960059 48 H 4.611231 3.475403 4.884449 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409218 6.406672 0.000000 9 N 9.158960 11.224351 7.634765 0.000000 10 C 1.321493 1.358091 5.699108 9.908441 0.000000 11 C 2.204736 1.319930 5.655040 11.321330 2.084722 12 C 2.427757 3.601762 3.378374 10.062875 3.467303 13 C 3.305712 4.411515 2.978563 10.030041 4.294136 14 C 4.601690 5.898797 2.479989 10.056640 5.722394 15 C 5.736606 6.932298 3.173266 10.363436 6.779838 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979691 8.013027 2.306442 7.761697 7.296495 18 C 5.196124 7.335223 1.378391 6.864399 6.497905 19 C 8.220310 10.347261 6.488971 1.162684 9.055936 20 C 5.585051 7.826871 2.462587 5.394848 6.797304 21 C 6.485827 8.745943 3.731875 4.832666 7.653241 22 C 7.216277 9.466082 4.877217 3.510044 8.270830 23 C 7.159037 9.356853 5.091051 2.592507 8.116411 24 C 6.348234 8.498256 4.251781 3.513082 7.307304 25 C 5.511338 7.695752 2.870739 4.835946 6.608288 26 C 4.061641 4.396076 4.436534 11.371210 4.692274 27 C 4.445005 4.492914 5.196916 11.546149 4.820961 28 C 5.540767 5.088468 6.546517 12.862529 5.686707 29 C 6.233795 5.569520 7.218166 13.948931 6.370596 30 C 5.967478 5.487222 6.696535 13.814745 6.273236 31 C 4.950140 4.922773 5.370146 12.591625 5.485171 32 H 2.100013 2.149920 6.310267 9.592519 1.081600 33 H 3.233526 2.147043 6.159790 12.272547 3.144870 34 H 3.195943 4.960902 1.948207 8.181637 4.320576 35 H 5.083251 6.149409 3.323127 10.952242 6.148008 36 H 6.845856 8.901769 3.349730 7.715260 8.146544 37 H 6.841737 9.064133 4.071611 5.636332 8.036649 38 H 8.041076 10.273468 5.836191 3.489287 9.063496 39 H 6.622234 8.649492 4.892464 3.495360 7.458179 40 H 5.113696 7.185574 2.522725 5.651199 6.186997 41 H 4.224862 4.530431 4.941354 10.740956 4.604358 42 H 7.184548 6.300252 8.291610 14.951850 7.201570 43 H 6.762872 6.169270 7.455340 14.724578 7.046103 44 H 3.255140 3.966813 4.099976 10.999752 4.117017 45 H 2.502611 4.183026 2.764908 9.243816 3.735767 46 H 5.630406 6.945452 2.992425 9.638424 6.652175 47 H 6.629851 7.923926 3.467620 10.533762 7.737186 48 H 6.094500 6.953718 4.181366 11.328556 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206077 4.787691 4.820751 3.915364 4.675147 18 C 6.660402 4.388100 4.276859 3.672042 4.348346 19 C 10.358197 8.983879 8.944995 8.925041 9.262449 20 C 7.370175 5.371398 5.292237 4.935459 5.478749 21 C 8.355614 6.411060 6.535327 6.147795 6.770605 22 C 9.234045 7.494125 7.604138 7.346404 7.885144 23 C 9.239071 7.691979 7.643403 7.547167 7.933265 24 C 8.355080 6.849524 6.613094 6.601599 6.869273 25 C 7.379549 5.649097 5.356444 5.239246 5.559530 26 C 3.316251 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582794 2.533334 3.623907 3.667927 28 C 4.391821 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084928 4.352898 5.125935 5.100762 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623568 7.629430 33 H 1.081168 2.865433 3.577863 4.880653 5.914856 34 H 4.332840 2.645474 1.924004 2.496189 3.096274 35 H 4.931216 2.743122 2.169647 1.093842 2.155545 36 H 8.126051 5.746083 5.880041 4.951644 5.674300 37 H 8.595684 6.557768 6.822894 6.312842 7.049854 38 H 10.069740 8.353917 8.565218 8.278069 8.865377 39 H 8.606256 7.310159 6.957012 7.078424 7.210512 40 H 6.832151 5.163065 4.640608 4.613826 4.785005 41 H 3.981558 3.819016 2.722644 3.864017 3.820954 42 H 5.553790 6.132875 5.436723 6.177139 6.065358 43 H 5.064016 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220067 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722969 3.030872 2.503319 3.718858 1.402549 22 C 5.979244 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271925 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454114 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763374 10.314058 6.775111 27 C 4.875677 7.243432 6.564563 10.553810 7.385978 28 C 6.130567 8.535670 7.917333 11.890658 8.766155 29 C 6.579041 8.991057 8.560670 12.937362 9.560425 30 C 5.872798 8.217199 7.969607 12.752484 9.104712 31 C 4.530558 6.854909 6.616140 11.508985 7.774888 32 H 6.732517 7.881482 6.995815 8.833176 7.081992 33 H 5.738240 7.638304 7.222411 11.280767 8.078420 34 H 2.456342 4.208234 3.193652 7.119455 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672766 3.408477 39 H 6.186009 5.882183 4.633841 2.675366 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791644 6.922747 42 H 7.643647 10.057946 9.637377 13.955936 10.631109 43 H 6.516694 8.774820 8.669028 13.644162 9.878810 44 H 3.395142 5.153355 5.022543 9.905034 6.144476 45 H 2.546480 3.916773 3.536380 8.150700 4.488628 46 H 2.767613 4.804084 4.193186 8.574673 5.087836 47 H 2.691684 4.484090 4.393337 9.424740 5.576526 48 H 3.436137 5.708153 5.405110 10.243397 6.527925 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045125 9.089731 9.051079 7.944771 6.731775 27 C 8.715137 9.626729 9.389011 8.169862 7.082027 28 C 10.098544 11.010793 10.749380 9.508547 8.444384 29 C 10.856265 11.868247 11.733485 10.547285 9.401770 30 C 10.335022 11.446578 11.474315 10.382469 9.148610 31 C 8.979822 10.114777 10.203109 9.163152 7.898191 32 H 7.841781 8.290654 8.035548 7.286094 6.779522 33 H 9.094825 10.055939 10.113131 9.207965 8.153773 34 H 5.126624 6.019096 5.867298 4.751575 3.563641 35 H 6.803733 8.074425 8.405833 7.547953 6.172325 36 H 2.933479 4.253048 5.274655 5.284441 4.287802 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269429 9.066398 8.697491 7.426869 6.440306 42 H 11.933860 12.934981 12.771600 11.564906 10.440983 43 H 11.062542 12.226338 12.337344 11.291455 10.024929 44 H 7.106640 8.266949 8.584626 7.808192 6.570889 45 H 5.425567 6.531678 6.839297 6.122496 4.929074 46 H 6.445980 7.431450 7.308698 6.148419 4.918927 47 H 6.776862 7.930187 8.081770 7.112755 5.802172 48 H 7.834088 8.936219 8.936431 7.821879 6.539997 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508007 7.280130 7.282969 33 H 3.139219 3.621661 4.036804 4.063079 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302252 8.319307 9.606205 10.030534 9.211746 37 H 8.342878 9.153827 10.523868 11.167556 10.521959 38 H 10.066862 10.649185 12.035363 12.863330 12.395627 39 H 8.171919 8.212962 9.498125 10.629525 10.606123 40 H 5.914429 6.148804 7.488489 8.494831 8.333472 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323269 3.655700 4.738555 5.443711 5.226124 47 H 4.009957 4.730031 5.643922 5.965032 5.411111 48 H 2.667390 3.193273 3.931823 4.240541 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951183 4.913307 0.000000 35 H 2.828816 7.122949 4.811886 3.496324 0.000000 36 H 7.851828 8.679526 8.565700 5.249569 5.203898 37 H 9.143899 8.289901 9.273571 5.652624 6.815310 38 H 11.048046 9.038309 10.897415 7.041293 8.943658 39 H 9.463334 7.351718 9.479875 5.038534 8.087412 40 H 7.142098 6.430534 7.563362 2.781900 5.629953 41 H 3.369128 5.308144 4.159718 3.167093 4.521332 42 H 3.390762 8.069717 4.830283 6.932728 6.061382 43 H 2.135737 8.075734 4.155197 6.558952 4.571772 44 H 2.797206 5.152399 2.705773 3.635795 2.575764 45 H 4.102273 4.582244 3.800278 2.549821 3.015034 46 H 4.249165 7.395449 6.230515 2.672554 3.062344 47 H 4.431903 8.581357 6.845222 3.908533 2.517635 48 H 3.069276 7.893230 5.738730 3.764920 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316983 0.000000 38 H 4.715537 2.459456 0.000000 39 H 6.298279 4.957898 4.302202 0.000000 40 H 4.757943 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819071 10.110474 7.368319 5.462779 42 H 11.093416 12.250854 13.935303 11.606016 9.513821 43 H 9.719741 11.166003 13.144035 11.567560 9.251558 44 H 6.045240 7.113556 9.073850 8.325067 6.127965 45 H 4.822886 5.519172 7.348685 6.698174 4.618196 46 H 5.815416 6.883755 8.458289 6.373331 4.036069 47 H 5.374415 6.967086 8.861964 7.529196 5.141341 48 H 6.704215 8.114517 9.926685 8.087047 5.700444 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399379 6.061011 4.768275 4.400704 47 H 4.899462 6.879770 5.990691 4.923653 4.818292 48 H 3.557227 5.138039 4.550292 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820843020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000011 -0.000003 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2862 2402. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 -0.000000979 -0.000000763 2 9 -0.000000003 -0.000000198 -0.000000179 3 9 0.000000939 0.000001271 0.000000550 4 8 0.000000219 0.000000330 0.000000132 5 7 -0.000000544 0.000000228 0.000000569 6 7 -0.000000724 0.000000348 0.000000680 7 7 -0.000000768 0.000000729 0.000001071 8 7 0.000000055 -0.000000355 -0.000000341 9 7 -0.000000341 -0.000000066 0.000000090 10 6 -0.000000881 0.000000622 0.000001020 11 6 -0.000000646 0.000000428 0.000000778 12 6 -0.000000383 -0.000000039 0.000000190 13 6 0.000000119 0.000000093 0.000000011 14 6 0.000000270 -0.000000266 -0.000000383 15 6 0.000000779 -0.000000119 -0.000000538 16 6 0.000000117 -0.000000491 -0.000000451 17 6 -0.000000299 -0.000000983 -0.000000674 18 6 -0.000000117 -0.000000568 -0.000000553 19 6 -0.000000355 -0.000000132 -0.000000061 20 6 -0.000000182 -0.000000512 -0.000000262 21 6 -0.000000416 -0.000000781 -0.000000324 22 6 -0.000000382 -0.000000679 -0.000000327 23 6 -0.000000269 -0.000000277 -0.000000066 24 6 0.000000034 -0.000000063 0.000000074 25 6 0.000000111 -0.000000163 -0.000000180 26 6 0.000000293 0.000000315 0.000000132 27 6 0.000000563 0.000000686 0.000000272 28 6 0.000000715 0.000000911 0.000000359 29 6 0.000000647 0.000000762 0.000000283 30 6 0.000000425 0.000000375 0.000000077 31 6 0.000000233 0.000000182 -0.000000006 32 1 -0.000000962 0.000000787 0.000001221 33 1 -0.000000580 0.000000419 0.000000669 34 1 0.000000146 0.000000158 0.000000052 35 1 0.000000166 -0.000000429 -0.000000476 36 1 -0.000000372 -0.000001239 -0.000000847 37 1 -0.000000624 -0.000001015 -0.000000535 38 1 -0.000000689 -0.000000825 -0.000000357 39 1 0.000000187 0.000000248 0.000000089 40 1 0.000000265 0.000000049 -0.000000131 41 1 0.000000598 0.000000816 0.000000369 42 1 0.000000789 0.000000925 0.000000348 43 1 0.000000352 0.000000242 0.000000009 44 1 -0.000000490 -0.000000220 0.000000100 45 1 -0.000000524 -0.000000239 0.000000103 46 1 0.000000874 0.000000062 -0.000000452 47 1 0.000000873 -0.000000371 -0.000000825 48 1 0.000000910 0.000000022 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000023 Search for a local minimum. Step number 198 out of a maximum of 270 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 198 DE= 2.36D-11 DEPred=-2.04D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-8.84784283D-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= 2.47670432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001717 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 -0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 -0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 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0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.204355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975974 6.687836 2 9 0 -2.023078 10.801302 2.789508 3 9 0 2.366688 9.389063 -0.064350 4 8 0 1.086731 8.436998 4.451646 5 7 0 1.114460 11.198083 5.101791 6 7 0 2.091481 10.926248 5.993006 7 7 0 2.730190 12.591056 4.598080 8 7 0 -0.482870 7.381284 6.490168 9 7 0 3.758072 4.204099 11.986489 10 6 0 3.034023 11.786249 5.648976 11 6 0 1.514385 12.187887 4.279505 12 6 0 -0.113722 10.439113 5.102064 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347730 8.334932 4.370519 15 6 0 -1.352025 7.106933 3.450612 16 6 0 -1.466690 7.890380 5.802417 17 6 0 -2.180341 7.281642 8.048482 18 6 0 -0.859625 7.036330 7.770412 19 6 0 2.978126 4.688847 11.273371 20 6 0 0.127341 6.443665 8.683988 21 6 0 -0.105060 6.381634 10.065757 22 6 0 0.823521 5.805778 10.917171 23 6 0 2.016629 5.283151 10.397744 24 6 0 2.264212 5.348833 9.020059 25 6 0 1.326451 5.924062 8.176592 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174317 9.306651 1.956447 28 6 0 1.280412 9.737413 0.642403 29 6 0 0.304999 10.513592 0.034952 30 6 0 -0.814914 10.866130 0.781475 31 6 0 -0.918333 10.434426 2.093901 32 1 0 3.973722 11.838113 6.182019 33 1 0 0.894713 12.578363 3.484232 34 1 0 0.938639 8.021953 5.322108 35 1 0 -2.212216 8.961748 4.133334 36 1 0 -2.730390 7.073642 8.954860 37 1 0 -1.012190 6.804227 10.485766 38 1 0 0.637338 5.764912 11.985036 39 1 0 3.188276 4.946520 8.618748 40 1 0 1.513900 5.969443 7.109676 41 1 0 1.956512 8.704839 2.401821 42 1 0 0.423448 10.832042 -0.994593 43 1 0 -1.610089 11.470828 0.359336 44 1 0 -0.937220 11.094416 4.812065 45 1 0 -0.271823 10.114798 6.132280 46 1 0 -0.462520 6.499240 3.630769 47 1 0 -2.238520 6.494176 3.634455 48 1 0 -1.357598 7.412353 2.401442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432439 3.917682 5.615126 2.836732 0.000000 6 N 5.892371 5.216091 6.255417 3.095428 1.350085 7 N 7.619840 5.391447 5.667729 4.469742 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364289 9 N 9.351797 12.709415 13.192518 9.045848 10.163836 10 C 7.179438 5.892448 6.231688 4.055000 2.080882 11 C 6.601081 4.081219 5.237262 3.779112 1.347518 12 C 4.085567 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718255 3.812575 5.602848 2.952739 5.054448 16 C 1.739513 4.226187 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535971 4.994581 5.905694 18 C 2.544208 6.351224 8.793632 4.094433 5.323415 19 C 8.192198 11.590948 12.288605 8.010115 9.161431 20 C 3.984200 7.639254 9.498604 4.775618 6.034156 21 C 4.702320 8.726744 10.852338 6.096157 7.023274 22 C 6.076496 9.955767 11.653974 6.985386 7.936010 23 C 6.767347 10.230077 11.244397 6.794670 7.990460 24 C 6.296803 9.323628 9.942859 5.638583 7.133616 25 C 4.981335 8.001717 9.000081 4.499726 6.108571 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942725 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954243 6.967475 6.899096 4.785028 3.122804 33 H 6.805573 3.486271 4.993073 4.257189 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829350 37 H 4.426881 8.731030 11.375551 6.594090 7.267448 38 H 6.775037 10.816689 12.700899 8.005870 8.782144 39 H 7.122246 9.768148 9.788125 5.827922 7.466709 40 H 4.922781 7.383828 7.992979 3.651907 5.615143 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867641 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476170 44 H 4.164266 2.314247 6.132167 3.359784 2.074628 45 H 3.481070 3.835662 6.773970 2.735912 2.038921 46 H 4.215633 4.653042 5.478084 2.613221 5.170097 47 H 3.470106 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406674 0.000000 9 N 9.158965 11.224356 7.634765 0.000000 10 C 1.321493 1.358091 5.699110 9.908447 0.000000 11 C 2.204736 1.319930 5.655042 11.321334 2.084722 12 C 2.427756 3.601762 3.378376 10.062877 3.467303 13 C 3.305713 4.411514 2.978564 10.030042 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932298 3.173263 10.363432 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954641 17 C 5.979682 8.013018 2.306443 7.761695 7.296486 18 C 5.196120 7.335219 1.378391 6.864398 6.497901 19 C 8.220314 10.347265 6.488970 1.162684 9.055941 20 C 5.585050 7.826869 2.462587 5.394847 6.797302 21 C 6.485800 8.745916 3.731873 4.832666 7.653213 22 C 7.216255 9.466060 4.877215 3.510043 8.270806 23 C 7.159040 9.356855 5.091051 2.592506 8.116414 24 C 6.348263 8.498284 4.251783 3.513082 7.307334 25 C 5.511368 7.695780 2.870742 4.835946 6.608319 26 C 4.061643 4.396076 4.436534 11.371210 4.692275 27 C 4.445007 4.492914 5.196916 11.546149 4.820963 28 C 5.540769 5.088468 6.546516 12.862529 5.686709 29 C 6.233797 5.569520 7.218166 13.948931 6.370597 30 C 5.967479 5.487221 6.696536 13.814746 6.273237 31 C 4.950141 4.922772 5.370147 12.591626 5.485172 32 H 2.100013 2.149920 6.310269 9.592526 1.081600 33 H 3.233526 2.147043 6.159791 12.272550 3.144870 34 H 3.195947 4.960904 1.948207 8.181638 4.320579 35 H 5.083252 6.149410 3.323127 10.952242 6.148008 36 H 6.845844 8.901759 3.349730 7.715257 8.146532 37 H 6.841690 9.064085 4.071606 5.636332 8.036599 38 H 8.041040 10.273430 5.836188 3.489287 9.063456 39 H 6.622282 8.649540 4.892468 3.495359 7.458233 40 H 5.113752 7.185626 2.522731 5.651199 6.187055 41 H 4.224865 4.530432 4.941353 10.740956 4.604361 42 H 7.184549 6.300252 8.291610 14.951850 7.201571 43 H 6.762872 6.169270 7.455341 14.724578 7.046103 44 H 3.255139 3.966814 4.099977 10.999754 4.117016 45 H 2.502610 4.183026 2.764910 9.243819 3.735766 46 H 5.630408 6.945452 2.992421 9.638419 6.652176 47 H 6.629852 7.923926 3.467617 10.533758 7.737186 48 H 6.094501 6.953718 4.181363 11.328552 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820749 3.915364 4.675151 18 C 6.660398 4.388096 4.276857 3.672042 4.348346 19 C 10.358200 8.983881 8.944995 8.925040 9.262446 20 C 7.370174 5.371397 5.292236 4.935458 5.478748 21 C 8.355591 6.411042 6.535317 6.147792 6.770607 22 C 9.234025 7.494111 7.604129 7.346401 7.885145 23 C 9.239073 7.691981 7.643403 7.547166 7.933262 24 C 8.355104 6.849541 6.613104 6.601601 6.869266 25 C 7.379574 5.649115 5.356455 5.239249 5.559523 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667927 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100763 30 C 4.405552 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577861 4.880652 5.914854 34 H 4.332841 2.645476 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126042 5.746075 5.880038 4.951644 5.674305 37 H 8.595642 6.557735 6.822875 6.312836 7.049859 38 H 10.069708 8.353894 8.565204 8.278065 8.865380 39 H 8.606297 7.310188 6.957030 7.078428 7.210503 40 H 6.832197 5.163100 4.640631 4.613832 4.784993 41 H 3.981557 3.819017 2.722644 3.864016 3.820953 42 H 5.553788 6.132875 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736726 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057204 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314058 6.775110 27 C 4.875676 7.243430 6.564561 10.553810 7.385977 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579041 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217198 7.969606 12.752485 9.104711 31 C 4.530558 6.854907 6.616138 11.508986 7.774887 32 H 6.732516 7.881472 6.995810 8.833181 7.081989 33 H 5.738239 7.638297 7.222408 11.280769 8.078419 34 H 2.456341 4.208231 3.193650 7.119455 3.801505 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744605 2.729523 4.584515 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791643 6.922745 42 H 7.643646 10.057945 9.637376 13.955936 10.631108 43 H 6.516694 8.774819 8.669027 13.644162 9.878810 44 H 3.395141 5.153348 5.022539 9.905035 6.144475 45 H 2.546478 3.916764 3.536376 8.150702 4.488627 46 H 2.767613 4.804087 4.193186 8.574668 5.087834 47 H 2.691685 4.484097 4.393339 9.424737 5.576526 48 H 3.436137 5.708157 5.405110 10.243393 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051079 7.944781 6.731785 27 C 8.715127 9.626720 9.389011 8.169871 7.082037 28 C 10.098535 11.010784 10.749379 9.508555 8.444393 29 C 10.856256 11.868238 11.733484 10.547294 9.401779 30 C 10.335013 11.446570 11.474315 10.382478 9.148619 31 C 8.979812 10.114769 10.203110 9.163161 7.898200 32 H 7.841751 8.290627 8.035551 7.286128 6.779555 33 H 9.094804 10.055922 10.113133 9.207986 8.153794 34 H 5.126614 6.019088 5.867298 4.751585 3.563653 35 H 6.803730 8.074423 8.405833 7.547956 6.172328 36 H 2.933483 4.253050 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269418 9.066389 8.697490 7.426878 6.440316 42 H 11.933851 12.934972 12.771599 11.564914 10.440991 43 H 11.062533 12.226330 12.337344 11.291464 10.024938 44 H 7.106622 8.266935 8.584627 7.808207 6.570906 45 H 5.425548 6.531663 6.839299 6.122513 4.929093 46 H 6.445982 7.431450 7.308694 6.148410 4.918918 47 H 6.776870 7.930192 8.081767 7.112745 5.802160 48 H 7.834089 8.936219 8.936428 7.821873 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508010 7.280132 7.282970 33 H 3.139216 3.621658 4.036800 4.063075 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342859 9.153809 10.523850 11.167538 10.521941 38 H 10.066848 10.649171 12.035349 12.863317 12.395613 39 H 8.171936 8.212979 9.498142 10.629541 10.606138 40 H 5.914449 6.148824 7.488507 8.494849 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738556 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951187 4.913307 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679513 8.565692 5.249567 5.203898 37 H 9.143881 8.289847 9.273532 5.652607 6.815303 38 H 11.048032 9.038265 10.897386 7.041280 8.943654 39 H 9.463350 7.351778 9.479911 5.038551 8.087417 40 H 7.142117 6.430595 7.563402 2.781928 5.629959 41 H 3.369128 5.308148 4.159714 3.167092 4.521331 42 H 3.390762 8.069719 4.830279 6.932728 6.061382 43 H 2.135737 8.075734 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705775 3.635796 2.575765 45 H 4.102273 4.582242 3.800278 2.549823 3.015035 46 H 4.249167 7.395451 6.230513 2.672551 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738728 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819053 10.110459 7.368337 5.462801 42 H 11.093415 12.250836 13.935290 11.606031 9.513839 43 H 9.719740 11.165986 13.144022 11.567576 9.251575 44 H 6.045231 7.113524 9.073828 8.325093 6.127997 45 H 4.822876 5.519136 7.348662 6.698202 4.618233 46 H 5.815420 6.883760 8.458292 6.373319 4.036052 47 H 5.374423 6.967101 8.861974 7.529179 5.141320 48 H 6.704220 8.114519 9.926686 8.087039 5.700435 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821481752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000005 -0.000007 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2971 2793. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000168 -0.000000974 -0.000000756 2 9 0.000000003 -0.000000194 -0.000000158 3 9 0.000000949 0.000001265 0.000000548 4 8 0.000000242 0.000000323 0.000000145 5 7 -0.000000580 0.000000229 0.000000564 6 7 -0.000000705 0.000000361 0.000000691 7 7 -0.000000788 0.000000694 0.000001089 8 7 0.000000031 -0.000000321 -0.000000300 9 7 -0.000000331 -0.000000076 0.000000097 10 6 -0.000000798 0.000000641 0.000001022 11 6 -0.000000697 0.000000447 0.000000739 12 6 -0.000000378 -0.000000046 0.000000165 13 6 0.000000087 0.000000062 0.000000027 14 6 0.000000289 -0.000000253 -0.000000412 15 6 0.000000757 -0.000000126 -0.000000562 16 6 0.000000141 -0.000000486 -0.000000446 17 6 -0.000000176 -0.000000973 -0.000000718 18 6 -0.000000122 -0.000000638 -0.000000451 19 6 -0.000000126 -0.000000270 0.000000157 20 6 -0.000000198 -0.000000487 -0.000000364 21 6 -0.000000443 -0.000000752 -0.000000424 22 6 -0.000000610 -0.000000605 -0.000000255 23 6 -0.000000282 -0.000000261 -0.000000140 24 6 0.000000049 -0.000000005 -0.000000151 25 6 0.000000026 -0.000000113 -0.000000174 26 6 0.000000290 0.000000323 0.000000090 27 6 0.000000543 0.000000697 0.000000289 28 6 0.000000701 0.000000920 0.000000351 29 6 0.000000655 0.000000743 0.000000279 30 6 0.000000411 0.000000377 0.000000099 31 6 0.000000252 0.000000167 -0.000000025 32 1 -0.000000952 0.000000778 0.000001230 33 1 -0.000000566 0.000000419 0.000000695 34 1 0.000000152 0.000000165 0.000000074 35 1 0.000000170 -0.000000425 -0.000000465 36 1 -0.000000392 -0.000001237 -0.000000845 37 1 -0.000000650 -0.000001068 -0.000000521 38 1 -0.000000703 -0.000000876 -0.000000299 39 1 0.000000247 0.000000263 0.000000096 40 1 0.000000296 0.000000073 -0.000000099 41 1 0.000000595 0.000000825 0.000000366 42 1 0.000000790 0.000000929 0.000000343 43 1 0.000000352 0.000000245 0.000000009 44 1 -0.000000491 -0.000000224 0.000000093 45 1 -0.000000533 -0.000000244 0.000000087 46 1 0.000000879 0.000000064 -0.000000449 47 1 0.000000872 -0.000000372 -0.000000821 48 1 0.000000909 0.000000016 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000037 Search for a local minimum. Step number 199 out of a maximum of 270 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 199 DE= -2.00D-11 DEPred=-4.20D-12 R= 4.76D+00 Trust test= 4.76D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.57271462D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003890 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.951660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687832 2 9 0 -2.023072 10.801316 2.789516 3 9 0 2.366673 9.389043 -0.064360 4 8 0 1.086726 8.436989 4.451642 5 7 0 1.114478 11.198074 5.101786 6 7 0 2.091502 10.926228 5.992995 7 7 0 2.730216 12.591034 4.598069 8 7 0 -0.482873 7.381296 6.490175 9 7 0 3.758082 4.204128 11.986497 10 6 0 3.034049 11.786223 5.648961 11 6 0 1.514406 12.187876 4.279500 12 6 0 -0.113710 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347736 8.334941 4.370524 15 6 0 -1.352044 7.106944 3.450615 16 6 0 -1.466694 7.890386 5.802421 17 6 0 -2.180351 7.281624 8.048478 18 6 0 -0.859631 7.036328 7.770414 19 6 0 2.978133 4.688870 11.273377 20 6 0 0.127337 6.443668 8.683992 21 6 0 -0.105095 6.381574 10.065753 22 6 0 0.823490 5.805725 10.917167 23 6 0 2.016632 5.283167 10.397750 24 6 0 2.264245 5.348911 9.020073 25 6 0 1.326481 5.924133 8.176605 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174309 9.306641 1.956443 28 6 0 1.280402 9.737402 0.642397 29 6 0 0.304992 10.513588 0.034950 30 6 0 -0.814915 10.866135 0.781478 31 6 0 -0.918333 10.434431 2.093904 32 1 0 3.973752 11.838077 6.181998 33 1 0 0.894732 12.578359 3.484232 34 1 0 0.938635 8.021951 5.322107 35 1 0 -2.212218 8.961764 4.133344 36 1 0 -2.730404 7.073616 8.954851 37 1 0 -1.012253 6.804111 10.485757 38 1 0 0.637282 5.764810 11.985026 39 1 0 3.188336 4.946652 8.618769 40 1 0 1.513954 5.969561 7.109696 41 1 0 1.956502 8.704823 2.401813 42 1 0 0.423440 10.832036 -0.994595 43 1 0 -1.610088 11.470838 0.359341 44 1 0 -0.937204 11.094422 4.812068 45 1 0 -0.271811 10.114800 6.132281 46 1 0 -0.462542 6.499244 3.630765 47 1 0 -2.238543 6.494192 3.634462 48 1 0 -1.357623 7.412365 2.401445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432464 3.917681 5.615127 2.836732 0.000000 6 N 5.892397 5.216090 6.255414 3.095425 1.350085 7 N 7.619866 5.391446 5.667728 4.469741 2.191957 8 N 2.556675 5.269120 7.423805 2.780961 4.364281 9 N 9.351799 12.709409 13.192517 9.045844 10.163816 10 C 7.179464 5.892447 6.231685 4.054997 2.080883 11 C 6.601106 4.081219 5.237265 3.779113 1.347518 12 C 4.085590 3.020717 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718240 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253720 17 C 1.715735 6.330059 9.535973 4.994586 5.905715 18 C 2.544209 6.351227 8.793634 4.094436 5.323421 19 C 8.192200 11.590943 12.288605 8.010112 9.161413 20 C 3.984201 7.639254 9.498606 4.775619 6.034155 21 C 4.702319 8.726762 10.852358 6.096180 7.023317 22 C 6.076496 9.955780 11.653992 6.985404 7.936042 23 C 6.767349 10.230073 11.244398 6.794668 7.990446 24 C 6.296806 9.323607 9.942840 5.638558 7.133557 25 C 4.981338 8.001696 9.000061 4.499697 6.108511 26 C 5.261464 2.376907 3.625450 2.355150 3.032576 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176545 30 C 6.917097 2.344368 3.608288 4.794485 4.743185 31 C 5.596700 1.356071 4.067210 3.683607 3.709828 32 H 7.954269 6.967474 6.899091 4.785023 3.122804 33 H 6.805597 3.486272 4.993080 4.257192 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239297 10.615440 6.058726 6.829376 37 H 4.426879 8.731067 11.375587 6.594130 7.267533 38 H 6.775035 10.816713 12.700927 8.005899 8.782201 39 H 7.122250 9.768114 9.788089 5.827878 7.466614 40 H 4.922787 7.383790 7.992938 3.651846 5.615036 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146331 43 H 7.354622 2.554323 4.508660 5.764024 5.476171 44 H 4.164293 2.314246 6.132166 3.359784 2.074627 45 H 3.481097 3.835661 6.773970 2.735912 2.038921 46 H 4.215619 4.653039 5.478078 2.613222 5.170096 47 H 3.470080 4.394506 6.577952 3.936960 5.960058 48 H 4.611222 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406666 0.000000 9 N 9.158940 11.224329 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908418 0.000000 11 C 2.204736 1.319930 5.655035 11.321312 2.084722 12 C 2.427756 3.601762 3.378370 10.062864 3.467303 13 C 3.305711 4.411514 2.978561 10.030037 4.294135 14 C 4.601689 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363446 6.779837 16 C 4.681177 6.415653 1.303872 8.895480 5.954643 17 C 5.979705 8.013041 2.306442 7.761698 7.296510 18 C 5.196127 7.335226 1.378391 6.864399 6.497908 19 C 8.220291 10.347242 6.488971 1.162684 9.055915 20 C 5.585047 7.826868 2.462587 5.394848 6.797299 21 C 6.485851 8.745967 3.731878 4.832666 7.653267 22 C 7.216293 9.466099 4.877219 3.510044 8.270848 23 C 7.159022 9.356838 5.091051 2.592507 8.116394 24 C 6.348189 8.498211 4.251779 3.513082 7.307255 25 C 5.511294 7.695711 2.870736 4.835946 6.608242 26 C 4.061640 4.396075 4.436533 11.371206 4.692273 27 C 4.445004 4.492913 5.196916 11.546147 4.820959 28 C 5.540766 5.088468 6.546516 12.862527 5.686706 29 C 6.233795 5.569519 7.218166 13.948928 6.370595 30 C 5.967477 5.487221 6.696535 13.814742 6.273235 31 C 4.950140 4.922772 5.370146 12.591621 5.485170 32 H 2.100013 2.149920 6.310260 9.592492 1.081600 33 H 3.233526 2.147043 6.159785 12.272531 3.144870 34 H 3.195938 4.960898 1.948206 8.181635 4.320571 35 H 5.083250 6.149408 3.323126 10.952241 6.148006 36 H 6.845874 8.901787 3.349730 7.715263 8.146563 37 H 6.841787 9.064184 4.071617 5.636331 8.036703 38 H 8.041108 10.273502 5.836194 3.489287 9.063532 39 H 6.622164 8.649421 4.892461 3.495360 7.458102 40 H 5.113622 7.185504 2.522720 5.651199 6.186921 41 H 4.224861 4.530431 4.941353 10.740954 4.604357 42 H 7.184547 6.300252 8.291610 14.951848 7.201569 43 H 6.762871 6.169269 7.455340 14.724574 7.046102 44 H 3.255140 3.966813 4.099972 10.999741 4.117017 45 H 2.502612 4.183026 2.764901 9.243804 3.735768 46 H 5.630405 6.945450 2.992433 9.638438 6.652173 47 H 6.629850 7.923925 3.467626 10.533773 7.737184 48 H 6.094500 6.953718 4.181371 11.328567 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206090 4.787703 4.820756 3.915364 4.675142 18 C 6.660404 4.388102 4.276861 3.672043 4.348347 19 C 10.358181 8.983869 8.944991 8.925042 9.262459 20 C 7.370172 5.371396 5.292237 4.935459 5.478753 21 C 8.355635 6.411077 6.535338 6.147799 6.770605 22 C 9.234059 7.494135 7.604145 7.346407 7.885146 23 C 9.239059 7.691971 7.643400 7.547168 7.933273 24 C 8.355042 6.849498 6.613080 6.601597 6.869286 25 C 7.379514 5.649071 5.356429 5.239244 5.559543 26 C 3.316250 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667926 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720395 5.084929 4.352898 5.125935 5.100760 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710743 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577864 4.880653 5.914856 34 H 4.332836 2.645472 1.924003 2.496190 3.096277 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126067 5.746097 5.880047 4.951643 5.674293 37 H 8.595729 6.557803 6.822915 6.312849 7.049850 38 H 10.069769 8.353937 8.565231 8.278074 8.865377 39 H 8.606197 7.310120 6.956990 7.078421 7.210529 40 H 6.832090 5.163020 4.640579 4.613822 4.785024 41 H 3.981559 3.819017 2.722644 3.864016 3.820952 42 H 5.553791 6.132876 5.436723 6.177139 6.065356 43 H 5.064015 5.079077 4.700319 5.098261 5.354076 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543670 4.943057 3.763990 2.454114 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314055 6.775111 27 C 4.875677 7.243433 6.564564 10.553808 7.385979 28 C 6.130567 8.535671 7.917334 11.890656 8.766156 29 C 6.579041 8.991059 8.560671 12.937360 9.560425 30 C 5.872799 8.217203 7.969608 12.752481 9.104712 31 C 4.530559 6.854913 6.616141 11.508982 7.774888 32 H 6.732518 7.881497 6.995817 8.833152 7.081987 33 H 5.738242 7.638316 7.222414 11.280753 8.078418 34 H 2.456342 4.208237 3.193654 7.119453 3.801507 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829094 2.744595 2.729525 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186007 5.882187 4.633842 2.675366 3.408082 40 H 3.779258 4.031216 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791642 6.922747 42 H 7.643647 10.057948 9.637378 13.955934 10.631110 43 H 6.516695 8.774824 8.669029 13.644158 9.878810 44 H 3.395145 5.153367 5.022545 9.905024 6.144474 45 H 2.546482 3.916787 3.536383 8.150689 4.488625 46 H 2.767613 4.804079 4.193189 8.574686 5.087843 47 H 2.691683 4.484080 4.393337 9.424751 5.576530 48 H 3.436137 5.708148 5.405111 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045136 9.089739 9.051077 7.944759 6.731762 27 C 8.715147 9.626737 9.389010 8.169850 7.082015 28 C 10.098555 11.010802 10.749378 9.508535 8.444372 29 C 10.856275 11.868255 11.733483 10.547274 9.401759 30 C 10.335032 11.446586 11.474313 10.382458 9.148599 31 C 8.979832 10.114784 10.203107 9.163140 7.898179 32 H 7.841809 8.290673 8.035529 7.286039 6.779472 33 H 9.094845 10.055952 10.113120 9.207932 8.153741 34 H 5.126635 6.019104 5.867296 4.751561 3.563625 35 H 6.803736 8.074427 8.405833 7.547950 6.172321 36 H 2.933474 4.253045 5.274658 5.284447 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269439 9.066407 8.697490 7.426857 6.440293 42 H 11.933870 12.934989 12.771598 11.564895 10.440972 43 H 11.062551 12.226345 12.337342 11.291444 10.024918 44 H 7.106655 8.266959 8.584618 7.808167 6.570865 45 H 5.425584 6.531688 6.839288 6.122468 4.929045 46 H 6.445982 7.431454 7.308709 6.148437 4.918945 47 H 6.776856 7.930185 8.081779 7.112775 5.802191 48 H 7.834090 8.936222 8.936440 7.821892 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665718 6.508006 7.280128 7.282967 33 H 3.139219 3.621663 4.036806 4.063081 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211749 37 H 8.342898 9.153847 10.523887 11.167575 10.521978 38 H 10.066875 10.649199 12.035377 12.863344 12.395639 39 H 8.171898 8.212941 9.498105 10.629506 10.606103 40 H 5.914404 6.148779 7.488466 8.494810 8.333451 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951178 4.913305 0.000000 35 H 2.828817 7.122948 4.811886 3.496324 0.000000 36 H 7.851833 8.679545 8.565715 5.249573 5.203898 37 H 9.143919 8.289958 9.273612 5.652644 6.815316 38 H 11.048058 9.038349 10.897441 7.041306 8.943661 39 H 9.463314 7.351631 9.479823 5.038512 8.087407 40 H 7.142076 6.430452 7.563309 2.781865 5.629947 41 H 3.369128 5.308142 4.159720 3.167093 4.521331 42 H 3.390762 8.069716 4.830285 6.932729 6.061383 43 H 2.135737 8.075733 4.155198 6.558952 4.571773 44 H 2.797206 5.152399 2.705772 3.635793 2.575764 45 H 4.102273 4.582244 3.800278 2.549819 3.015033 46 H 4.249163 7.395447 6.230514 2.672559 3.062344 47 H 4.431903 8.581355 6.845222 3.908536 2.517635 48 H 3.069274 7.893229 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316970 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298286 4.957897 4.302202 0.000000 40 H 4.757952 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819090 10.110488 7.368297 5.462752 42 H 11.093418 12.250872 13.935317 11.605997 9.513801 43 H 9.719746 11.166022 13.144047 11.567542 9.251539 44 H 6.045254 7.113589 9.073869 8.325030 6.127925 45 H 4.822901 5.519209 7.348706 6.698133 4.618149 46 H 5.815410 6.883752 8.458291 6.373354 4.036095 47 H 5.374402 6.967071 8.861957 7.529224 5.141373 48 H 6.704208 8.114515 9.926686 8.087063 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768274 4.400704 47 H 4.899460 6.879768 5.990691 4.923653 4.818292 48 H 3.557227 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821671554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000023 -0.000013 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000000969 -0.000000801 2 9 0.000000007 -0.000000201 -0.000000187 3 9 0.000000935 0.000001282 0.000000547 4 8 0.000000213 0.000000342 0.000000124 5 7 -0.000000575 0.000000231 0.000000480 6 7 -0.000000665 0.000000374 0.000000722 7 7 -0.000000848 0.000000710 0.000001054 8 7 0.000000082 -0.000000379 -0.000000310 9 7 -0.000000338 -0.000000075 0.000000090 10 6 -0.000000862 0.000000588 0.000001047 11 6 -0.000000563 0.000000500 0.000000800 12 6 -0.000000446 -0.000000120 0.000000194 13 6 0.000000186 0.000000187 -0.000000003 14 6 0.000000237 -0.000000311 -0.000000319 15 6 0.000000810 -0.000000124 -0.000000528 16 6 -0.000000031 -0.000000480 -0.000000509 17 6 -0.000000299 -0.000000971 -0.000000680 18 6 -0.000000109 -0.000000587 -0.000000532 19 6 -0.000000322 -0.000000148 -0.000000025 20 6 -0.000000145 -0.000000518 -0.000000274 21 6 -0.000000430 -0.000000755 -0.000000368 22 6 -0.000000357 -0.000000681 -0.000000313 23 6 -0.000000306 -0.000000253 -0.000000115 24 6 -0.000000008 -0.000000052 0.000000018 25 6 0.000000120 -0.000000192 -0.000000131 26 6 0.000000292 0.000000314 0.000000127 27 6 0.000000554 0.000000699 0.000000262 28 6 0.000000736 0.000000876 0.000000402 29 6 0.000000633 0.000000779 0.000000268 30 6 0.000000423 0.000000375 0.000000063 31 6 0.000000235 0.000000160 0.000000050 32 1 -0.000000960 0.000000797 0.000001222 33 1 -0.000000585 0.000000399 0.000000674 34 1 0.000000150 0.000000159 0.000000060 35 1 0.000000160 -0.000000442 -0.000000483 36 1 -0.000000361 -0.000001247 -0.000000833 37 1 -0.000000631 -0.000000993 -0.000000529 38 1 -0.000000688 -0.000000822 -0.000000338 39 1 0.000000185 0.000000239 0.000000100 40 1 0.000000255 0.000000047 -0.000000129 41 1 0.000000598 0.000000827 0.000000367 42 1 0.000000790 0.000000927 0.000000345 43 1 0.000000348 0.000000243 0.000000004 44 1 -0.000000483 -0.000000212 0.000000089 45 1 -0.000000517 -0.000000233 0.000000101 46 1 0.000000853 0.000000066 -0.000000461 47 1 0.000000865 -0.000000375 -0.000000828 48 1 0.000000911 0.000000022 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000035 Search for a local minimum. Step number 200 out of a maximum of 270 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 200 DE= 2.32D-11 DEPred=-1.95D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.42679271D-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= 2.47670428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003892 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.927179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975976 6.687836 2 9 0 -2.023078 10.801302 2.789508 3 9 0 2.366688 9.389063 -0.064351 4 8 0 1.086731 8.436999 4.451646 5 7 0 1.114460 11.198084 5.101790 6 7 0 2.091481 10.926249 5.993006 7 7 0 2.730189 12.591057 4.598080 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758071 4.204095 11.986489 10 6 0 3.034023 11.786251 5.648976 11 6 0 1.514384 12.187888 4.279505 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334932 4.370519 15 6 0 -1.352024 7.106933 3.450613 16 6 0 -1.466689 7.890380 5.802417 17 6 0 -2.180340 7.281643 8.048483 18 6 0 -0.859625 7.036330 7.770413 19 6 0 2.978126 4.688844 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105061 6.381633 10.065757 22 6 0 0.823521 5.805776 10.917171 23 6 0 2.016628 5.283150 10.397744 24 6 0 2.264212 5.348832 9.020059 25 6 0 1.326451 5.924062 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956447 28 6 0 1.280412 9.737413 0.642403 29 6 0 0.304998 10.513591 0.034951 30 6 0 -0.814914 10.866129 0.781475 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973722 11.838115 6.182018 33 1 0 0.894712 12.578364 3.484232 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212216 8.961747 4.133333 36 1 0 -2.730389 7.073644 8.954860 37 1 0 -1.012190 6.804226 10.485767 38 1 0 0.637337 5.764910 11.985036 39 1 0 3.188276 4.946520 8.618748 40 1 0 1.513900 5.969445 7.109677 41 1 0 1.956513 8.704839 2.401821 42 1 0 0.423448 10.832040 -0.994593 43 1 0 -1.610090 11.470826 0.359335 44 1 0 -0.937220 11.094416 4.812064 45 1 0 -0.271824 10.114799 6.132280 46 1 0 -0.462519 6.499239 3.630770 47 1 0 -2.238520 6.494176 3.634455 48 1 0 -1.357597 7.412352 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432438 3.917682 5.615126 2.836732 0.000000 6 N 5.892370 5.216091 6.255417 3.095428 1.350085 7 N 7.619839 5.391447 5.667730 4.469742 2.191958 8 N 2.556675 5.269123 7.423805 2.780963 4.364289 9 N 9.351797 12.709416 13.192519 9.045849 10.163839 10 C 7.179437 5.892448 6.231689 4.055000 2.080883 11 C 6.601080 4.081220 5.237263 3.779112 1.347518 12 C 4.085566 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535971 4.994580 5.905693 18 C 2.544208 6.351224 8.793632 4.094433 5.323415 19 C 8.192198 11.590949 12.288606 8.010116 9.161433 20 C 3.984200 7.639254 9.498604 4.775619 6.034157 21 C 4.702320 8.726744 10.852339 6.096158 7.023276 22 C 6.076496 9.955767 11.653975 6.985387 7.936012 23 C 6.767347 10.230077 11.244398 6.794671 7.990462 24 C 6.296803 9.323628 9.942859 5.638584 7.133618 25 C 4.981335 8.001717 9.000081 4.499726 6.108572 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954242 6.967475 6.899097 4.785027 3.122805 33 H 6.805573 3.486272 4.993075 4.257190 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829350 37 H 4.426881 8.731031 11.375551 6.594090 7.267450 38 H 6.775037 10.816690 12.700899 8.005871 8.782146 39 H 7.122246 9.768149 9.788126 5.827922 7.466711 40 H 4.922781 7.383828 7.992978 3.651907 5.615143 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354615 2.554323 4.508660 5.764023 5.476171 44 H 4.164265 2.314247 6.132166 3.359784 2.074628 45 H 3.481069 3.835662 6.773970 2.735912 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170097 47 H 3.470107 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884447 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158968 11.224360 7.634765 0.000000 10 C 1.321493 1.358091 5.699111 9.908450 0.000000 11 C 2.204736 1.319930 5.655042 11.321337 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363431 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979681 8.013018 2.306443 7.761695 7.296485 18 C 5.196120 7.335220 1.378391 6.864398 6.497902 19 C 8.220317 10.347268 6.488971 1.162684 9.055944 20 C 5.585051 7.826870 2.462587 5.394847 6.797303 21 C 6.485802 8.745918 3.731873 4.832666 7.653214 22 C 7.216257 9.466062 4.877215 3.510043 8.270808 23 C 7.159042 9.356858 5.091051 2.592507 8.116416 24 C 6.348264 8.498285 4.251783 3.513082 7.307336 25 C 5.511369 7.695781 2.870742 4.835946 6.608320 26 C 4.061643 4.396077 4.436534 11.371211 4.692275 27 C 4.445007 4.492915 5.196916 11.546150 4.820963 28 C 5.540769 5.088469 6.546516 12.862530 5.686709 29 C 6.233797 5.569521 7.218166 13.948931 6.370597 30 C 5.967479 5.487222 6.696536 13.814747 6.273237 31 C 4.950141 4.922773 5.370147 12.591627 5.485172 32 H 2.100013 2.149920 6.310270 9.592530 1.081600 33 H 3.233526 2.147043 6.159791 12.272553 3.144870 34 H 3.195947 4.960904 1.948207 8.181639 4.320579 35 H 5.083252 6.149410 3.323127 10.952243 6.148009 36 H 6.845843 8.901758 3.349730 7.715257 8.146531 37 H 6.841692 9.064087 4.071606 5.636332 8.036601 38 H 8.041043 10.273433 5.836188 3.489287 9.063459 39 H 6.622284 8.649542 4.892468 3.495359 7.458235 40 H 5.113752 7.185627 2.522730 5.651199 6.187055 41 H 4.224865 4.530432 4.941353 10.740957 4.604361 42 H 7.184550 6.300253 8.291610 14.951851 7.201571 43 H 6.762872 6.169271 7.455341 14.724579 7.046104 44 H 3.255139 3.966814 4.099978 10.999756 4.117016 45 H 2.502610 4.183026 2.764911 9.243821 3.735767 46 H 5.630408 6.945453 2.992420 9.638418 6.652176 47 H 6.629852 7.923926 3.467617 10.533756 7.737186 48 H 6.094500 6.953718 4.181363 11.328551 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820748 3.915364 4.675151 18 C 6.660398 4.388097 4.276857 3.672041 4.348346 19 C 10.358203 8.983883 8.944996 8.925040 9.262445 20 C 7.370175 5.371398 5.292237 4.935458 5.478747 21 C 8.355592 6.411044 6.535317 6.147792 6.770607 22 C 9.234027 7.494112 7.604130 7.346401 7.885144 23 C 9.239075 7.691982 7.643404 7.547166 7.933261 24 C 8.355105 6.849542 6.613104 6.601601 6.869265 25 C 7.379575 5.649116 5.356455 5.239249 5.559522 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720394 5.084929 4.352897 5.125936 5.100763 30 C 4.405553 4.397897 3.851229 4.424036 4.641588 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332841 2.645476 1.924004 2.496189 3.096271 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746075 5.880038 4.951644 5.674305 37 H 8.595643 6.557737 6.822876 6.312836 7.049859 38 H 10.069711 8.353896 8.565205 8.278065 8.865380 39 H 8.606298 7.310189 6.957030 7.078428 7.210502 40 H 6.832197 5.163101 4.640631 4.613831 4.784992 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065359 43 H 5.064015 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314059 6.775111 27 C 4.875676 7.243430 6.564562 10.553811 7.385977 28 C 6.130566 8.535668 7.917331 11.890658 8.766154 29 C 6.579040 8.991056 8.560669 12.937363 9.560424 30 C 5.872798 8.217198 7.969606 12.752485 9.104711 31 C 4.530558 6.854907 6.616138 11.508986 7.774887 32 H 6.732516 7.881472 6.995811 8.833185 7.081991 33 H 5.738239 7.638297 7.222408 11.280772 8.078420 34 H 2.456341 4.208231 3.193650 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631108 43 H 6.516694 8.774818 8.669027 13.644163 9.878810 44 H 3.395141 5.153347 5.022540 9.905037 6.144476 45 H 2.546479 3.916764 3.536377 8.150704 4.488628 46 H 2.767613 4.804087 4.193185 8.574667 5.087833 47 H 2.691685 4.484098 4.393339 9.424735 5.576526 48 H 3.436137 5.708157 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089723 9.051079 7.944781 6.731785 27 C 8.715127 9.626721 9.389011 8.169872 7.082037 28 C 10.098535 11.010785 10.749379 9.508555 8.444393 29 C 10.856256 11.868239 11.733485 10.547294 9.401779 30 C 10.335013 11.446571 11.474316 10.382478 9.148619 31 C 8.979813 10.114769 10.203110 9.163161 7.898200 32 H 7.841753 8.290630 8.035554 7.286130 6.779556 33 H 9.094806 10.055924 10.113135 9.207988 8.153795 34 H 5.126614 6.019089 5.867298 4.751585 3.563654 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269419 9.066390 8.697491 7.426879 6.440316 42 H 11.933851 12.934973 12.771600 11.564914 10.440991 43 H 11.062533 12.226331 12.337345 11.291464 10.024938 44 H 7.106624 8.266937 8.584629 7.808208 6.570907 45 H 5.425549 6.531665 6.839301 6.122514 4.929094 46 H 6.445981 7.431449 7.308692 6.148409 4.918917 47 H 6.776870 7.930192 8.081766 7.112744 5.802159 48 H 7.834089 8.936218 8.936427 7.821872 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508011 7.280132 7.282970 33 H 3.139216 3.621658 4.036801 4.063076 3.627598 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342860 9.153810 10.523850 11.167538 10.521942 38 H 10.066849 10.649172 12.035350 12.863318 12.395614 39 H 8.171936 8.212979 9.498142 10.629541 10.606138 40 H 5.914449 6.148824 7.488507 8.494849 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951187 4.913307 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851826 8.679512 8.565692 5.249567 5.203898 37 H 9.143882 8.289849 9.273534 5.652607 6.815304 38 H 11.048033 9.038268 10.897388 7.041281 8.943654 39 H 9.463350 7.351780 9.479913 5.038552 8.087417 40 H 7.142116 6.430596 7.563403 2.781928 5.629959 41 H 3.369128 5.308148 4.159715 3.167092 4.521331 42 H 3.390762 8.069720 4.830281 6.932728 6.061382 43 H 2.135737 8.075735 4.155196 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582242 3.800278 2.549823 3.015035 46 H 4.249167 7.395451 6.230514 2.672551 3.062344 47 H 4.431903 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110460 7.368337 5.462801 42 H 11.093415 12.250837 13.935291 11.606031 9.513838 43 H 9.719740 11.165987 13.144023 11.567576 9.251574 44 H 6.045231 7.113526 9.073830 8.325094 6.127997 45 H 4.822875 5.519138 7.348664 6.698204 4.618233 46 H 5.815420 6.883759 8.458291 6.373317 4.036051 47 H 5.374424 6.967100 8.861974 7.529179 5.141319 48 H 6.704220 8.114519 9.926685 8.087038 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879769 5.990692 4.923653 4.818292 48 H 3.557225 5.138039 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820954242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000021 0.000014 -0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000393 -0.000000959 -0.000000673 2 9 -0.000000012 -0.000000188 -0.000000155 3 9 0.000000938 0.000001263 0.000000560 4 8 0.000000242 0.000000294 0.000000198 5 7 -0.000000419 0.000000187 0.000000737 6 7 -0.000000886 0.000000411 0.000000480 7 7 -0.000000618 0.000000805 0.000001063 8 7 -0.000000004 -0.000000352 -0.000000188 9 7 -0.000000297 -0.000000089 0.000000131 10 6 -0.000000849 0.000000567 0.000001102 11 6 -0.000000907 0.000000249 0.000000787 12 6 -0.000000230 0.000000101 0.000000192 13 6 0.000000062 -0.000000017 0.000000060 14 6 0.000000317 -0.000000208 -0.000000549 15 6 0.000000746 -0.000000125 -0.000000560 16 6 0.000000445 -0.000000598 -0.000000263 17 6 -0.000000191 -0.000001015 -0.000000647 18 6 -0.000000039 -0.000000533 -0.000000782 19 6 -0.000000425 -0.000000088 -0.000000132 20 6 -0.000000254 -0.000000505 -0.000000207 21 6 -0.000000414 -0.000000783 -0.000000421 22 6 -0.000000533 -0.000000648 -0.000000342 23 6 -0.000000147 -0.000000353 0.000000067 24 6 0.000000101 -0.000000040 0.000000050 25 6 -0.000000028 -0.000000053 -0.000000265 26 6 0.000000285 0.000000310 0.000000112 27 6 0.000000585 0.000000672 0.000000274 28 6 0.000000700 0.000000941 0.000000316 29 6 0.000000658 0.000000736 0.000000295 30 6 0.000000421 0.000000376 0.000000090 31 6 0.000000214 0.000000208 -0.000000075 32 1 -0.000000929 0.000000790 0.000001226 33 1 -0.000000575 0.000000466 0.000000646 34 1 0.000000136 0.000000183 0.000000021 35 1 0.000000138 -0.000000392 -0.000000475 36 1 -0.000000392 -0.000001220 -0.000000890 37 1 -0.000000599 -0.000001100 -0.000000548 38 1 -0.000000705 -0.000000868 -0.000000360 39 1 0.000000229 0.000000280 0.000000076 40 1 0.000000298 0.000000072 -0.000000068 41 1 0.000000591 0.000000819 0.000000370 42 1 0.000000790 0.000000927 0.000000350 43 1 0.000000358 0.000000242 0.000000017 44 1 -0.000000524 -0.000000225 0.000000090 45 1 -0.000000551 -0.000000260 0.000000067 46 1 0.000000893 0.000000067 -0.000000437 47 1 0.000000869 -0.000000368 -0.000000815 48 1 0.000000908 0.000000022 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000062 Search for a local minimum. Step number 201 out of a maximum of 270 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 201 DE= 8.19D-12 DEPred=-1.93D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-8.08867167D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005744 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 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0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.089104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961568 7.975944 6.687828 2 9 0 -2.023069 10.801325 2.789520 3 9 0 2.366663 9.389035 -0.064365 4 8 0 1.086722 8.436984 4.451639 5 7 0 1.114487 11.198066 5.101788 6 7 0 2.091509 10.926213 5.992996 7 7 0 2.730234 12.591015 4.598070 8 7 0 -0.482874 7.381301 6.490176 9 7 0 3.758090 4.204154 11.986502 10 6 0 3.034062 11.786201 5.648962 11 6 0 1.514421 12.187865 4.279502 12 6 0 -0.113705 10.439112 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347740 8.334945 4.370525 15 6 0 -1.352056 7.106950 3.450613 16 6 0 -1.466697 7.890386 5.802421 17 6 0 -2.180357 7.281610 8.048473 18 6 0 -0.859634 7.036325 7.770413 19 6 0 2.978140 4.688891 11.273381 20 6 0 0.127336 6.443669 8.683991 21 6 0 -0.105109 6.381551 10.065749 22 6 0 0.823478 5.805707 10.917165 23 6 0 2.016636 5.283181 10.397752 24 6 0 2.264262 5.348950 9.020079 25 6 0 1.326495 5.924166 8.176609 26 6 0 0.056265 9.652057 2.717139 27 6 0 1.174304 9.306637 1.956440 28 6 0 1.280396 9.737398 0.642395 29 6 0 0.304988 10.513588 0.034949 30 6 0 -0.814916 10.866140 0.781480 31 6 0 -0.918333 10.434436 2.093906 32 1 0 3.973765 11.838049 6.181999 33 1 0 0.894750 12.578353 3.484234 34 1 0 0.938631 8.021949 5.322105 35 1 0 -2.212221 8.961772 4.133348 36 1 0 -2.730411 7.073596 8.954844 37 1 0 -1.012280 6.804062 10.485751 38 1 0 0.637259 5.764772 11.985020 39 1 0 3.188365 4.946716 8.618779 40 1 0 1.513978 5.969613 7.109703 41 1 0 1.956494 8.704815 2.401809 42 1 0 0.423435 10.832037 -0.994595 43 1 0 -1.610087 11.470847 0.359345 44 1 0 -0.937195 11.094426 4.812068 45 1 0 -0.271808 10.114798 6.132281 46 1 0 -0.462556 6.499247 3.630759 47 1 0 -2.238556 6.494201 3.634462 48 1 0 -1.357637 7.412373 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905136 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647768 4.245415 4.789462 0.000000 5 N 5.432478 3.917683 5.615129 2.836730 0.000000 6 N 5.892408 5.216092 6.255418 3.095423 1.350085 7 N 7.619881 5.391450 5.667730 4.469737 2.191958 8 N 2.556676 5.269120 7.423804 2.780959 4.364273 9 N 9.351799 12.709403 13.192515 9.045840 10.163795 10 C 7.179477 5.892450 6.231688 4.054994 2.080882 11 C 6.601121 4.081223 5.237265 3.779110 1.347518 12 C 4.085605 3.020716 5.826395 2.423344 1.443768 13 C 4.035309 2.888579 4.880697 1.401383 2.498484 14 C 2.846615 3.006438 5.880148 2.437949 3.846397 15 C 3.718231 3.812572 5.602844 2.952741 5.054447 16 C 1.739513 4.226191 7.166574 2.939954 4.253721 17 C 1.715735 6.330065 9.535973 4.994588 5.905724 18 C 2.544209 6.351228 8.793633 4.094436 5.323420 19 C 8.192200 11.590938 12.288602 8.010108 9.161393 20 C 3.984201 7.639253 9.498606 4.775619 6.034147 21 C 4.702318 8.726768 10.852365 6.096187 7.023329 22 C 6.076495 9.955784 11.653998 6.985409 7.936046 23 C 6.767350 10.230069 11.244396 6.794665 7.990430 24 C 6.296808 9.323597 9.942831 5.638546 7.133522 25 C 4.981340 8.001687 9.000052 4.499684 6.108477 26 C 5.261468 2.376907 3.625450 2.355150 3.032577 27 C 6.423567 3.626473 2.347800 2.643858 3.670735 28 C 7.592381 4.081050 1.341955 4.029755 4.695451 29 C 7.833953 3.618052 2.350530 4.942726 5.176548 30 C 6.917102 2.344368 3.608288 4.794485 4.743188 31 C 5.596706 1.356071 4.067210 3.683607 3.709831 32 H 7.954280 6.967477 6.899095 4.785020 3.122804 33 H 6.805613 3.486277 4.993079 4.257190 2.137746 34 H 4.132659 4.786501 5.737792 0.975652 3.188602 35 H 2.838793 2.285959 6.226518 3.355552 4.123817 36 H 2.450923 7.239303 10.615440 6.058728 6.829388 37 H 4.426878 8.731081 11.375601 6.594145 7.267563 38 H 6.775034 10.816720 12.700937 8.005909 8.782216 39 H 7.122252 9.768098 9.788073 5.827858 7.466563 40 H 4.922790 7.383775 7.992920 3.651818 5.614983 41 H 6.564187 4.514709 2.591989 2.242775 3.770300 42 H 8.867646 4.506202 2.593014 5.986459 6.146334 43 H 7.354628 2.554323 4.508660 5.764024 5.476173 44 H 4.164312 2.314245 6.132165 3.359784 2.074627 45 H 3.481112 3.835659 6.773971 2.735914 2.038921 46 H 4.215610 4.653037 5.478074 2.613222 5.170095 47 H 3.470066 4.394506 6.577950 3.936960 5.960058 48 H 4.611214 3.475398 4.884447 3.350823 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409200 6.406657 0.000000 9 N 9.158912 11.224297 7.634765 0.000000 10 C 1.321493 1.358091 5.699091 9.908383 0.000000 11 C 2.204736 1.319930 5.655028 11.321287 2.084722 12 C 2.427756 3.601762 3.378365 10.062852 3.467303 13 C 3.305710 4.411513 2.978559 10.030032 4.294134 14 C 4.601687 5.898795 2.479991 10.056642 5.722391 15 C 5.736604 6.932295 3.173277 10.363456 6.779835 16 C 4.681174 6.415653 1.303872 8.895480 5.954641 17 C 5.979712 8.013050 2.306442 7.761698 7.296517 18 C 5.196123 7.335223 1.378391 6.864399 6.497904 19 C 8.220266 10.347212 6.488971 1.162684 9.055884 20 C 5.585036 7.826857 2.462587 5.394848 6.797287 21 C 6.485862 8.745978 3.731880 4.832666 7.653277 22 C 7.216296 9.466102 4.877221 3.510043 8.270849 23 C 7.159000 9.356814 5.091051 2.592506 8.116368 24 C 6.348144 8.498164 4.251778 3.513082 7.307203 25 C 5.511251 7.695668 2.870734 4.835946 6.608195 26 C 4.061642 4.396076 4.436532 11.371202 4.692274 27 C 4.445006 4.492914 5.196915 11.546143 4.820961 28 C 5.540769 5.088470 6.546516 12.862524 5.686709 29 C 6.233798 5.569524 7.218165 13.948924 6.370599 30 C 5.967480 5.487226 6.696534 13.814737 6.273239 31 C 4.950142 4.922775 5.370145 12.591616 5.485173 32 H 2.100013 2.149920 6.310247 9.592452 1.081600 33 H 3.233526 2.147043 6.159780 12.272509 3.144870 34 H 3.195931 4.960890 1.948204 8.181631 4.320563 35 H 5.083248 6.149409 3.323126 10.952240 6.148005 36 H 6.845884 8.901800 3.349730 7.715264 8.146573 37 H 6.841819 9.064217 4.071620 5.636330 8.036736 38 H 8.041124 10.273518 5.836195 3.489286 9.063548 39 H 6.622100 8.649352 4.892458 3.495360 7.458028 40 H 5.113557 7.185440 2.522716 5.651199 6.186851 41 H 4.224863 4.530429 4.941352 10.740951 4.604357 42 H 7.184551 6.300257 8.291609 14.951844 7.201574 43 H 6.762874 6.169275 7.455339 14.724569 7.046107 44 H 3.255140 3.966814 4.099970 10.999729 4.117017 45 H 2.502612 4.183026 2.764896 9.243793 3.735768 46 H 5.630403 6.945447 2.992440 9.638451 6.652170 47 H 6.629848 7.923923 3.467632 10.533786 7.737182 48 H 6.094500 6.953718 4.181376 11.328578 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447447 2.969358 2.523794 1.504032 2.481515 17 C 7.206100 4.787713 4.820760 3.915363 4.675137 18 C 6.660403 4.388104 4.276861 3.672043 4.348349 19 C 10.358158 8.983858 8.944986 8.925042 9.262468 20 C 7.370164 5.371393 5.292236 4.935460 5.478758 21 C 8.355646 6.411088 6.535346 6.147802 6.770606 22 C 9.234063 7.494141 7.604150 7.346410 7.885149 23 C 9.239040 7.691962 7.643397 7.547169 7.933282 24 C 8.355004 6.849476 6.613069 6.601597 6.869299 25 C 7.379478 5.649048 5.356416 5.239244 5.559556 26 C 3.316251 2.517184 1.524913 2.537656 2.999820 27 C 3.716689 3.582795 2.533334 3.623906 3.667924 28 C 4.391823 4.724889 3.809145 4.772099 4.662097 29 C 4.720398 5.084929 4.352898 5.125935 5.100758 30 C 4.405557 4.397897 3.851229 4.424036 4.641584 31 C 3.710746 3.113915 2.564684 3.126539 3.619521 32 H 3.128936 4.453168 5.221414 6.623564 7.629426 33 H 1.081168 2.865433 3.577863 4.880654 5.914856 34 H 4.332830 2.645470 1.924003 2.496191 3.096281 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126080 5.746108 5.880051 4.951643 5.674287 37 H 8.595760 6.557828 6.822931 6.312854 7.049848 38 H 10.069784 8.353951 8.565240 8.278077 8.865378 39 H 8.606141 7.310087 6.956971 7.078419 7.210546 40 H 6.832035 5.162983 4.640557 4.613819 4.785043 41 H 3.981558 3.819017 2.722644 3.864015 3.820951 42 H 5.553794 6.132876 5.436723 6.177138 6.065354 43 H 5.064020 5.079076 4.700319 5.098261 5.354074 44 H 2.736724 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057201 4.220068 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722973 3.030868 2.503319 3.718857 1.402549 22 C 5.979247 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802350 24 C 5.543669 4.943058 3.763991 2.454113 2.424421 25 C 4.159893 3.762590 2.486173 3.720730 1.401893 26 C 3.865470 6.248569 5.763376 10.314051 6.775111 27 C 4.875676 7.243435 6.564564 10.553805 7.385978 28 C 6.130566 8.535672 7.917334 11.890653 8.766155 29 C 6.579041 8.991061 8.560672 12.937357 9.560425 30 C 5.872800 8.217206 7.969609 12.752477 9.104712 31 C 4.530561 6.854917 6.616142 11.508978 7.774887 32 H 6.732515 7.881503 6.995811 8.833115 7.081972 33 H 5.738245 7.638328 7.222415 11.280733 8.078412 34 H 2.456342 4.208239 3.193654 7.119449 3.801506 35 H 2.118839 4.260535 4.331867 9.807009 5.702869 36 H 3.493120 1.080434 2.214514 6.606814 2.938858 37 H 4.829096 2.744591 2.729525 4.584514 2.162162 38 H 6.867998 5.073082 4.649780 2.672765 3.408477 39 H 6.186006 5.882190 4.633842 2.675366 3.408082 40 H 3.779257 4.031220 2.684855 4.595675 2.150788 41 H 4.893434 7.143099 6.287794 9.791640 6.922747 42 H 7.643647 10.057950 9.637379 13.955931 10.631109 43 H 6.516697 8.774828 8.669031 13.644154 9.878810 44 H 3.395150 5.153381 5.022550 9.905014 6.144473 45 H 2.546483 3.916798 3.536385 8.150678 4.488622 46 H 2.767613 4.804074 4.193192 8.574699 5.087850 47 H 2.691681 4.484071 4.393337 9.424763 5.576535 48 H 3.436137 5.708143 5.405113 10.243417 6.527935 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045143 9.089744 9.051074 7.944748 6.731751 27 C 8.715155 9.626743 9.389008 8.169840 7.082004 28 C 10.098562 11.010807 10.749377 9.508526 8.444363 29 C 10.856282 11.868260 11.733481 10.547265 9.401750 30 C 10.335039 11.446590 11.474311 10.382448 9.148590 31 C 8.979839 10.114788 10.203104 9.163130 7.898169 32 H 7.841818 8.290673 8.035498 7.285980 6.779420 33 H 9.094857 10.055957 10.113105 9.207899 8.153711 34 H 5.126642 6.019110 5.867293 4.751550 3.563611 35 H 6.803737 8.074428 8.405832 7.547948 6.172319 36 H 2.933470 4.253043 5.274659 5.284451 4.287811 37 H 1.085300 2.133738 3.390451 3.873148 3.402384 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269447 9.066413 8.697488 7.426846 6.440282 42 H 11.933876 12.934994 12.771596 11.564886 10.440963 43 H 11.062557 12.226349 12.337339 11.291435 10.024909 44 H 7.106667 8.266966 8.584611 7.808148 6.570846 45 H 5.425597 6.531695 6.839280 6.122446 4.929022 46 H 6.445985 7.431460 7.308721 6.148454 4.918961 47 H 6.776854 7.930186 8.081790 7.112794 5.802209 48 H 7.834092 8.936226 8.936449 7.821905 6.540020 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508010 7.280133 7.282972 33 H 3.139220 3.621662 4.036806 4.063082 3.627604 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053845 4.100500 36 H 7.302259 8.319311 9.606208 10.030539 9.211753 37 H 8.342913 9.153861 10.523901 11.167588 10.521991 38 H 10.066884 10.649209 12.035387 12.863353 12.395648 39 H 8.171881 8.212923 9.498089 10.629490 10.606088 40 H 5.914384 6.148759 7.488448 8.494793 8.333435 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913798 4.970036 4.038900 45 H 3.461929 4.492440 5.717571 6.137522 5.430520 46 H 3.323264 3.655692 4.738546 5.443703 5.226117 47 H 4.009955 4.730028 5.643919 5.965030 5.411110 48 H 2.667389 3.193272 3.931821 4.240537 3.853224 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951170 4.913300 0.000000 35 H 2.828818 7.122946 4.811889 3.496324 0.000000 36 H 7.851837 8.679555 8.565729 5.249575 5.203898 37 H 9.143933 8.289992 9.273642 5.652658 6.815320 38 H 11.048067 9.038364 10.897456 7.041315 8.943662 39 H 9.463298 7.351546 9.479773 5.038493 8.087403 40 H 7.142059 6.430376 7.563261 2.781836 5.629944 41 H 3.369128 5.308143 4.159717 3.167094 4.521332 42 H 3.390762 8.069722 4.830287 6.932729 6.061384 43 H 2.135737 8.075738 4.155203 6.558952 4.571774 44 H 2.797204 5.152399 2.705773 3.635792 2.575765 45 H 4.102272 4.582244 3.800278 2.549818 3.015029 46 H 4.249160 7.395443 6.230512 2.672564 3.062344 47 H 4.431902 8.581352 6.845223 3.908539 2.517636 48 H 3.069272 7.893228 5.738730 3.764929 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316959 0.000000 38 H 4.715527 2.459454 0.000000 39 H 6.298291 4.957897 4.302202 0.000000 40 H 4.757958 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819104 10.110498 7.368279 5.462730 42 H 11.093420 12.250886 13.935326 11.605981 9.513785 43 H 9.719750 11.166035 13.144055 11.567526 9.251524 44 H 6.045270 7.113616 9.073883 8.325000 6.127894 45 H 4.822915 5.519237 7.348721 6.698100 4.618111 46 H 5.815404 6.883751 8.458294 6.373376 4.036119 47 H 5.374392 6.967060 8.861953 7.529250 5.141402 48 H 6.704202 8.114513 9.926688 8.087079 5.700477 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518984 0.000000 45 H 4.568349 7.196538 6.079198 1.773519 0.000000 46 H 3.496663 6.399371 6.061005 4.768275 4.400705 47 H 4.899459 6.879767 5.990690 4.923654 4.818291 48 H 3.557228 5.138035 4.550286 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722007 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823931405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000024 -0.000021 0.000027 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000000963 -0.000000910 2 9 0.000000028 -0.000000212 -0.000000202 3 9 0.000000952 0.000001286 0.000000528 4 8 0.000000186 0.000000359 0.000000112 5 7 -0.000000630 0.000000303 0.000000333 6 7 -0.000000508 0.000000336 0.000000905 7 7 -0.000001023 0.000000656 0.000001011 8 7 0.000000012 -0.000000338 -0.000000338 9 7 -0.000000288 -0.000000114 0.000000131 10 6 -0.000000849 0.000000573 0.000001045 11 6 -0.000000435 0.000000667 0.000000747 12 6 -0.000000591 -0.000000248 0.000000179 13 6 0.000000220 0.000000246 -0.000000060 14 6 0.000000193 -0.000000352 -0.000000196 15 6 0.000000811 -0.000000131 -0.000000531 16 6 -0.000000237 -0.000000363 -0.000000749 17 6 -0.000000244 -0.000000954 -0.000000693 18 6 -0.000000110 -0.000000700 -0.000000262 19 6 -0.000000342 -0.000000130 -0.000000020 20 6 -0.000000072 -0.000000513 -0.000000463 21 6 -0.000000477 -0.000000715 -0.000000385 22 6 -0.000000283 -0.000000713 -0.000000240 23 6 -0.000000274 -0.000000259 -0.000000230 24 6 -0.000000104 -0.000000009 -0.000000062 25 6 0.000000192 -0.000000265 0.000000000 26 6 0.000000318 0.000000323 0.000000088 27 6 0.000000500 0.000000728 0.000000288 28 6 0.000000732 0.000000849 0.000000468 29 6 0.000000646 0.000000788 0.000000236 30 6 0.000000405 0.000000382 0.000000073 31 6 0.000000275 0.000000109 0.000000128 32 1 -0.000000977 0.000000799 0.000001216 33 1 -0.000000549 0.000000351 0.000000740 34 1 0.000000179 0.000000153 0.000000077 35 1 0.000000196 -0.000000476 -0.000000465 36 1 -0.000000367 -0.000001268 -0.000000786 37 1 -0.000000692 -0.000000946 -0.000000490 38 1 -0.000000703 -0.000000806 -0.000000305 39 1 0.000000139 0.000000238 0.000000120 40 1 0.000000241 0.000000036 -0.000000134 41 1 0.000000589 0.000000841 0.000000356 42 1 0.000000790 0.000000930 0.000000334 43 1 0.000000337 0.000000249 -0.000000007 44 1 -0.000000448 -0.000000219 0.000000095 45 1 -0.000000503 -0.000000206 0.000000124 46 1 0.000000840 0.000000063 -0.000000475 47 1 0.000000878 -0.000000374 -0.000000837 48 1 0.000000914 0.000000009 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000070 Search for a local minimum. Step number 202 out of a maximum of 270 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 202 DE= -1.96D-11 DEPred=-4.09D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.11413755D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45507 0.54493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003134 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 -0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.099973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975961 6.687833 2 9 0 -2.023074 10.801312 2.789514 3 9 0 2.366677 9.389050 -0.064357 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114472 11.198076 5.101789 6 7 0 2.091494 10.926233 5.993001 7 7 0 2.730209 12.591039 4.598075 8 7 0 -0.482871 7.381292 6.490172 9 7 0 3.758079 4.204121 11.986495 10 6 0 3.034041 11.786229 5.648969 11 6 0 1.514401 12.187878 4.279503 12 6 0 -0.113714 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334938 4.370522 15 6 0 -1.352038 7.106941 3.450613 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180347 7.281628 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978132 4.688865 11.273375 20 6 0 0.127339 6.443667 8.683990 21 6 0 -0.105083 6.381595 10.065754 22 6 0 0.823501 5.805744 10.917168 23 6 0 2.016631 5.283164 10.397748 24 6 0 2.264234 5.348886 9.020068 25 6 0 1.326471 5.924109 8.176600 26 6 0 0.056268 9.652058 2.717140 27 6 0 1.174311 9.306645 1.956444 28 6 0 1.280405 9.737406 0.642399 29 6 0 0.304994 10.513589 0.034950 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973742 11.838086 6.182008 33 1 0 0.894729 12.578359 3.484233 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212218 8.961758 4.133340 36 1 0 -2.730399 7.073622 8.954853 37 1 0 -1.012232 6.804151 10.485759 38 1 0 0.637301 5.764846 11.985029 39 1 0 3.188316 4.946609 8.618762 40 1 0 1.513936 5.969521 7.109689 41 1 0 1.956505 8.704828 2.401816 42 1 0 0.423442 10.832038 -0.994594 43 1 0 -1.610089 11.470835 0.359339 44 1 0 -0.937209 11.094421 4.812066 45 1 0 -0.271816 10.114799 6.132280 46 1 0 -0.462536 6.499243 3.630765 47 1 0 -2.238536 6.494187 3.634458 48 1 0 -1.357615 7.412362 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432456 3.917682 5.615127 2.836731 0.000000 6 N 5.892387 5.216091 6.255417 3.095426 1.350085 7 N 7.619858 5.391448 5.667730 4.469740 2.191957 8 N 2.556676 5.269121 7.423805 2.780961 4.364282 9 N 9.351798 12.709411 13.192517 9.045845 10.163820 10 C 7.179455 5.892449 6.231688 4.054997 2.080882 11 C 6.601099 4.081221 5.237264 3.779111 1.347518 12 C 4.085584 3.020717 5.826395 2.423343 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718244 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330057 9.535972 4.994584 5.905707 18 C 2.544209 6.351226 8.793632 4.094435 5.323418 19 C 8.192199 11.590944 12.288604 8.010113 9.161416 20 C 3.984201 7.639254 9.498605 4.775619 6.034153 21 C 4.702319 8.726755 10.852351 6.096172 7.023300 22 C 6.076495 9.955775 11.653985 6.985397 7.936028 23 C 6.767348 10.230074 11.244397 6.794669 7.990448 24 C 6.296805 9.323614 9.942847 5.638567 7.133575 25 C 4.981337 8.001704 9.000068 4.499707 6.108529 26 C 5.261462 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695450 29 C 7.833949 3.618052 2.350530 4.942726 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743186 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954260 6.967476 6.899095 4.785024 3.122804 33 H 6.805591 3.486274 4.993077 4.257190 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450925 7.239295 10.615439 6.058723 6.829367 37 H 4.426879 8.731054 11.375574 6.594115 7.267502 38 H 6.775035 10.816704 12.700917 8.005888 8.782179 39 H 7.122249 9.768126 9.788102 5.827893 7.466644 40 H 4.922785 7.383804 7.992952 3.651867 5.615071 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146332 43 H 7.354620 2.554323 4.508660 5.764023 5.476172 44 H 4.164286 2.314246 6.132166 3.359784 2.074628 45 H 3.481088 3.835661 6.773971 2.735913 2.038921 46 H 4.215623 4.653040 5.478080 2.613222 5.170097 47 H 3.470088 4.394506 6.577952 3.936960 5.960058 48 H 4.611227 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406667 0.000000 9 N 9.158944 11.224333 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908421 0.000000 11 C 2.204736 1.319930 5.655036 11.321316 2.084722 12 C 2.427756 3.601762 3.378372 10.062867 3.467303 13 C 3.305711 4.411514 2.978562 10.030038 4.294135 14 C 4.601689 5.898796 2.479989 10.056641 5.722393 15 C 5.736606 6.932297 3.173269 10.363442 6.779837 16 C 4.681175 6.415652 1.303872 8.895479 5.954642 17 C 5.979696 8.013032 2.306442 7.761696 7.296500 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220295 10.347244 6.488970 1.162684 9.055918 20 C 5.585045 7.826865 2.462587 5.394847 6.797296 21 C 6.485830 8.745946 3.731876 4.832666 7.653244 22 C 7.216276 9.466081 4.877218 3.510043 8.270828 23 C 7.159024 9.356839 5.091051 2.592506 8.116395 24 C 6.348211 8.498231 4.251780 3.513082 7.307277 25 C 5.511316 7.695730 2.870739 4.835946 6.608264 26 C 4.061642 4.396076 4.436533 11.371207 4.692274 27 C 4.445007 4.492914 5.196916 11.546147 4.820962 28 C 5.540769 5.088470 6.546516 12.862528 5.686709 29 C 6.233797 5.569522 7.218165 13.948928 6.370598 30 C 5.967479 5.487224 6.696535 13.814742 6.273238 31 C 4.950141 4.922774 5.370146 12.591622 5.485172 32 H 2.100013 2.149920 6.310260 9.592496 1.081600 33 H 3.233526 2.147043 6.159786 12.272534 3.144870 34 H 3.195940 4.960898 1.948206 8.181635 4.320572 35 H 5.083250 6.149410 3.323127 10.952241 6.148007 36 H 6.845862 8.901777 3.349730 7.715260 8.146551 37 H 6.841750 9.064147 4.071613 5.636331 8.036663 38 H 8.041081 10.273473 5.836191 3.489286 9.063501 39 H 6.622201 8.649456 4.892463 3.495359 7.458141 40 H 5.113664 7.185542 2.522724 5.651199 6.186963 41 H 4.224864 4.530431 4.941353 10.740955 4.604359 42 H 7.184550 6.300255 8.291610 14.951848 7.201572 43 H 6.762873 6.169272 7.455340 14.724575 7.046105 44 H 3.255140 3.966814 4.099974 10.999744 4.117017 45 H 2.502611 4.183026 2.764904 9.243809 3.735767 46 H 5.630406 6.945450 2.992429 9.638433 6.652173 47 H 6.629850 7.923925 3.467624 10.533770 7.737184 48 H 6.094500 6.953718 4.181369 11.328563 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206083 4.787697 4.820754 3.915364 4.675145 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358183 8.983872 8.944992 8.925041 9.262455 20 C 7.370170 5.371396 5.292237 4.935459 5.478752 21 C 8.355618 6.411064 6.535330 6.147796 6.770606 22 C 9.234044 7.494126 7.604139 7.346405 7.885146 23 C 9.239060 7.691974 7.643401 7.547167 7.933270 24 C 8.355060 6.849512 6.613088 6.601599 6.869280 25 C 7.379531 5.649086 5.356438 5.239246 5.559537 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582795 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865433 3.577862 4.880653 5.914855 34 H 4.332836 2.645473 1.924004 2.496190 3.096275 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126059 5.746090 5.880044 4.951643 5.674297 37 H 8.595697 6.557779 6.822901 6.312844 7.049853 38 H 10.069745 8.353921 8.565221 8.278071 8.865379 39 H 8.606227 7.310142 6.957003 7.078424 7.210522 40 H 6.832124 5.163047 4.640597 4.613826 4.785015 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553791 6.132876 5.436723 6.177139 6.065357 43 H 5.064017 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722970 3.030871 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429824 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314056 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130566 8.535670 7.917332 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104712 31 C 4.530559 6.854912 6.616140 11.508983 7.774887 32 H 6.732516 7.881486 6.995812 8.833155 7.081983 33 H 5.738242 7.638311 7.222411 11.280755 8.078417 34 H 2.456342 4.208235 3.193652 7.119453 3.801506 35 H 2.118839 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744598 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675365 3.408082 40 H 3.779261 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774823 8.669028 13.644159 9.878810 44 H 3.395145 5.153363 5.022544 9.905027 6.144475 45 H 2.546481 3.916780 3.536381 8.150692 4.488626 46 H 2.767613 4.804081 4.193188 8.574681 5.087841 47 H 2.691683 4.484086 4.393338 9.424747 5.576530 48 H 3.436137 5.708151 5.405111 10.243403 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045128 9.089733 9.051077 7.944766 6.731770 27 C 8.715140 9.626731 9.389010 8.169858 7.082022 28 C 10.098547 11.010795 10.749378 9.508542 8.444379 29 C 10.856268 11.868249 11.733483 10.547281 9.401766 30 C 10.335025 11.446580 11.474314 10.382465 9.148606 31 C 8.979825 10.114778 10.203108 9.163147 7.898186 32 H 7.841784 8.290651 8.035530 7.286063 6.779495 33 H 9.094830 10.055940 10.113122 9.207948 8.153757 34 H 5.126627 6.019099 5.867296 4.751570 3.563635 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933477 4.253046 5.274655 5.284442 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269432 9.066400 8.697490 7.426864 6.440301 42 H 11.933863 12.934982 12.771598 11.564901 10.440979 43 H 11.062544 12.226339 12.337343 11.291451 10.024925 44 H 7.106644 8.266951 8.584621 7.808181 6.570879 45 H 5.425571 6.531679 6.839291 6.122483 4.929062 46 H 6.445983 7.431454 7.308705 6.148429 4.918937 47 H 6.776862 7.930188 8.081776 7.112766 5.802182 48 H 7.834090 8.936222 8.936437 7.821887 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280132 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342884 9.153833 10.523873 11.167561 10.521964 38 H 10.066865 10.649189 12.035367 12.863334 12.395630 39 H 8.171911 8.212954 9.498118 10.629518 10.606115 40 H 5.914420 6.148794 7.488480 8.494824 8.333465 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323268 3.655697 4.738552 5.443709 5.226122 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951179 4.913304 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851831 8.679532 8.565709 5.249571 5.203898 37 H 9.143905 8.289916 9.273584 5.652630 6.815311 38 H 11.048049 9.038314 10.897420 7.041297 8.943658 39 H 9.463326 7.351674 9.479850 5.038525 8.087411 40 H 7.142091 6.430496 7.563339 2.781887 5.629952 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069720 4.830284 6.932728 6.061383 43 H 2.135737 8.075736 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249164 7.395447 6.230513 2.672557 3.062344 47 H 4.431903 8.581355 6.845222 3.908535 2.517635 48 H 3.069275 7.893229 5.738730 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316978 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298280 4.957897 4.302202 0.000000 40 H 4.757946 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819077 10.110478 7.368311 5.462769 42 H 11.093417 12.250859 13.935307 11.606009 9.513814 43 H 9.719744 11.166009 13.144038 11.567553 9.251552 44 H 6.045249 7.113567 9.073854 8.325052 6.127950 45 H 4.822893 5.519183 7.348690 6.698157 4.618178 46 H 5.815413 6.883755 8.458292 6.373344 4.036082 47 H 5.374409 6.967082 8.861964 7.529211 5.141357 48 H 6.704212 8.114516 9.926686 8.087057 5.700453 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496667 6.399377 6.061009 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923653 4.818291 48 H 3.557226 5.138037 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822268706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000012 -0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1334. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3065 2964. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000001010 -0.000000729 2 9 0.000000016 -0.000000204 -0.000000178 3 9 0.000000948 0.000001270 0.000000547 4 8 0.000000250 0.000000336 0.000000123 5 7 -0.000000638 0.000000192 0.000000555 6 7 -0.000000719 0.000000347 0.000000698 7 7 -0.000000767 0.000000649 0.000001154 8 7 0.000000125 -0.000000301 -0.000000501 9 7 -0.000000388 -0.000000034 0.000000047 10 6 -0.000000802 0.000000734 0.000000933 11 6 -0.000000589 0.000000460 0.000000791 12 6 -0.000000358 -0.000000048 0.000000163 13 6 0.000000072 0.000000058 0.000000015 14 6 0.000000268 -0.000000253 -0.000000364 15 6 0.000000746 -0.000000108 -0.000000537 16 6 0.000000036 -0.000000480 -0.000000480 17 6 -0.000000428 -0.000000935 -0.000000705 18 6 -0.000000178 -0.000000603 -0.000000430 19 6 -0.000000146 -0.000000262 0.000000127 20 6 -0.000000185 -0.000000512 -0.000000229 21 6 -0.000000457 -0.000000771 -0.000000293 22 6 -0.000000517 -0.000000635 -0.000000313 23 6 -0.000000292 -0.000000266 -0.000000072 24 6 0.000000084 -0.000000053 -0.000000012 25 6 0.000000122 -0.000000145 -0.000000245 26 6 0.000000277 0.000000332 0.000000113 27 6 0.000000563 0.000000689 0.000000272 28 6 0.000000721 0.000000910 0.000000355 29 6 0.000000638 0.000000762 0.000000277 30 6 0.000000416 0.000000373 0.000000094 31 6 0.000000216 0.000000189 -0.000000005 32 1 -0.000000979 0.000000775 0.000001224 33 1 -0.000000597 0.000000423 0.000000662 34 1 0.000000153 0.000000152 0.000000083 35 1 0.000000185 -0.000000440 -0.000000469 36 1 -0.000000359 -0.000001241 -0.000000851 37 1 -0.000000628 -0.000001040 -0.000000542 38 1 -0.000000696 -0.000000848 -0.000000326 39 1 0.000000238 0.000000245 0.000000075 40 1 0.000000280 0.000000067 -0.000000171 41 1 0.000000608 0.000000815 0.000000374 42 1 0.000000792 0.000000928 0.000000344 43 1 0.000000357 0.000000241 0.000000011 44 1 -0.000000502 -0.000000212 0.000000088 45 1 -0.000000536 -0.000000251 0.000000122 46 1 0.000000888 0.000000052 -0.000000452 47 1 0.000000885 -0.000000367 -0.000000828 48 1 0.000000913 0.000000017 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000028 Search for a local minimum. Step number 203 out of a maximum of 270 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 203 DE= 2.59D-11 DEPred=-4.10D-11 R=-6.32D-01 Trust test=-6.32D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.48492401D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001148 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 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0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.759514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975954 6.687831 2 9 0 -2.023072 10.801317 2.789516 3 9 0 2.366673 9.389045 -0.064359 4 8 0 1.086724 8.436989 4.451641 5 7 0 1.114478 11.198071 5.101789 6 7 0 2.091499 10.926225 5.993000 7 7 0 2.730219 12.591029 4.598074 8 7 0 -0.482873 7.381295 6.490173 9 7 0 3.758085 4.204136 11.986497 10 6 0 3.034048 11.786217 5.648968 11 6 0 1.514409 12.187873 4.279503 12 6 0 -0.113711 10.439112 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347737 8.334941 4.370522 15 6 0 -1.352046 7.106944 3.450613 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180352 7.281621 8.048476 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978136 4.688876 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105092 6.381580 10.065752 22 6 0 0.823494 5.805732 10.917167 23 6 0 2.016634 5.283171 10.397749 24 6 0 2.264245 5.348910 9.020071 25 6 0 1.326480 5.924130 8.176603 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174308 9.306642 1.956443 28 6 0 1.280402 9.737404 0.642398 29 6 0 0.304992 10.513589 0.034950 30 6 0 -0.814915 10.866137 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973750 11.838071 6.182006 33 1 0 0.894738 12.578356 3.484233 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212220 8.961763 4.133343 36 1 0 -2.730404 7.073612 8.954849 37 1 0 -1.012249 6.804120 10.485756 38 1 0 0.637287 5.764821 11.985026 39 1 0 3.188334 4.946648 8.618768 40 1 0 1.513951 5.969554 7.109694 41 1 0 1.956501 8.704823 2.401813 42 1 0 0.423440 10.832039 -0.994594 43 1 0 -1.610088 11.470840 0.359342 44 1 0 -0.937204 11.094423 4.812067 45 1 0 -0.271814 10.114799 6.132281 46 1 0 -0.462544 6.499244 3.630762 47 1 0 -2.238544 6.494192 3.634459 48 1 0 -1.357623 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905130 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432464 3.917683 5.615128 2.836730 0.000000 6 N 5.892395 5.216092 6.255417 3.095425 1.350085 7 N 7.619867 5.391450 5.667729 4.469739 2.191958 8 N 2.556675 5.269120 7.423804 2.780960 4.364278 9 N 9.351799 12.709407 13.192515 9.045842 10.163808 10 C 7.179463 5.892450 6.231688 4.054996 2.080883 11 C 6.601107 4.081222 5.237264 3.779110 1.347518 12 C 4.085592 3.020717 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718240 3.812573 5.602845 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253720 17 C 1.715735 6.330060 9.535972 4.994585 5.905713 18 C 2.544209 6.351227 8.793633 4.094435 5.323418 19 C 8.192200 11.590941 12.288602 8.010110 9.161405 20 C 3.984201 7.639254 9.498605 4.775618 6.034150 21 C 4.702319 8.726760 10.852356 6.096177 7.023309 22 C 6.076496 9.955778 11.653989 6.985401 7.936033 23 C 6.767349 10.230072 11.244396 6.794666 7.990439 24 C 6.296806 9.323607 9.942840 5.638558 7.133554 25 C 4.981338 8.001697 9.000061 4.499698 6.108509 26 C 5.261464 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917098 2.344368 3.608288 4.794485 4.743187 31 C 5.596701 1.356071 4.067210 3.683607 3.709830 32 H 7.954267 6.967477 6.899095 4.785022 3.122804 33 H 6.805600 3.486275 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239298 10.615439 6.058725 6.829374 37 H 4.426879 8.731063 11.375583 6.594126 7.267523 38 H 6.775035 10.816709 12.700923 8.005895 8.782190 39 H 7.122250 9.768115 9.788090 5.827880 7.466613 40 H 4.922786 7.383793 7.992940 3.651849 5.615038 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354623 2.554323 4.508660 5.764023 5.476172 44 H 4.164296 2.314246 6.132165 3.359784 2.074627 45 H 3.481097 3.835660 6.773971 2.735913 2.038921 46 H 4.215618 4.653039 5.478078 2.613222 5.170096 47 H 3.470080 4.394506 6.577952 3.936960 5.960058 48 H 4.611222 3.475401 4.884447 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409207 6.406663 0.000000 9 N 9.158929 11.224316 7.634765 0.000000 10 C 1.321493 1.358091 5.699097 9.908404 0.000000 11 C 2.204736 1.319930 5.655032 11.321302 2.084722 12 C 2.427756 3.601762 3.378369 10.062860 3.467303 13 C 3.305711 4.411513 2.978561 10.030035 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932296 3.173272 10.363448 6.779836 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979701 8.013038 2.306442 7.761698 7.296506 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220281 10.347229 6.488971 1.162684 9.055902 20 C 5.585040 7.826861 2.462587 5.394848 6.797291 21 C 6.485840 8.745956 3.731878 4.832666 7.653254 22 C 7.216280 9.466086 4.877219 3.510043 8.270833 23 C 7.159013 9.356827 5.091052 2.592506 8.116382 24 C 6.348184 8.498204 4.251780 3.513082 7.307248 25 C 5.511291 7.695706 2.870737 4.835946 6.608237 26 C 4.061642 4.396076 4.436532 11.371204 4.692274 27 C 4.445007 4.492914 5.196915 11.546144 4.820962 28 C 5.540769 5.088470 6.546516 12.862525 5.686709 29 C 6.233798 5.569522 7.218165 13.948925 6.370598 30 C 5.967480 5.487225 6.696535 13.814739 6.273239 31 C 4.950142 4.922775 5.370145 12.591619 5.485173 32 H 2.100013 2.149920 6.310255 9.592475 1.081600 33 H 3.233526 2.147043 6.159784 12.272522 3.144870 34 H 3.195936 4.960895 1.948205 8.181633 4.320568 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845869 8.901785 3.349730 7.715262 8.146558 37 H 6.841773 9.064170 4.071616 5.636331 8.036687 38 H 8.041094 10.273486 5.836193 3.489286 9.063515 39 H 6.622162 8.649416 4.892462 3.495360 7.458098 40 H 5.113624 7.185504 2.522721 5.651199 6.186921 41 H 4.224863 4.530430 4.941352 10.740952 4.604358 42 H 7.184551 6.300255 8.291609 14.951845 7.201573 43 H 6.762874 6.169274 7.455340 14.724571 7.046106 44 H 3.255140 3.966814 4.099973 10.999738 4.117017 45 H 2.502611 4.183026 2.764901 9.243802 3.735768 46 H 5.630405 6.945449 2.992433 9.638440 6.652172 47 H 6.629850 7.923924 3.467627 10.533777 7.737184 48 H 6.094500 6.953718 4.181371 11.328569 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206089 4.787703 4.820756 3.915364 4.675142 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358172 8.983866 8.944989 8.925042 9.262460 20 C 7.370167 5.371394 5.292236 4.935460 5.478755 21 C 8.355627 6.411072 6.535335 6.147798 6.770607 22 C 9.234049 7.494130 7.604143 7.346407 7.885148 23 C 9.239051 7.691969 7.643399 7.547168 7.933275 24 C 8.355038 6.849498 6.613081 6.601598 6.869288 25 C 7.379511 5.649071 5.356429 5.239245 5.559544 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720397 5.084929 4.352898 5.125935 5.100760 30 C 4.405555 4.397897 3.851229 4.424036 4.641585 31 C 3.710745 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332834 2.645472 1.924003 2.496190 3.096278 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126067 5.746097 5.880046 4.951643 5.674294 37 H 8.595718 6.557796 6.822911 6.312848 7.049852 38 H 10.069757 8.353931 8.565228 8.278073 8.865379 39 H 8.606194 7.310121 6.956991 7.078422 7.210531 40 H 6.832091 5.163023 4.640582 4.613824 4.785025 41 H 3.981557 3.819017 2.722644 3.864015 3.820952 42 H 5.553792 6.132876 5.436723 6.177139 6.065356 43 H 5.064018 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763991 2.454113 2.424421 25 C 4.159895 3.762588 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314053 6.775111 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130566 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991060 8.560671 12.937358 9.560425 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530560 6.854914 6.616141 11.508980 7.774887 32 H 6.732515 7.881492 6.995810 8.833136 7.081977 33 H 5.738243 7.638317 7.222412 11.280745 8.078414 34 H 2.456342 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829093 2.744596 2.729525 4.584514 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516696 8.774825 8.669029 13.644156 9.878810 44 H 3.395147 5.153370 5.022546 9.905021 6.144474 45 H 2.546482 3.916786 3.536382 8.150686 4.488624 46 H 2.767613 4.804079 4.193190 8.574688 5.087845 47 H 2.691683 4.484081 4.393339 9.424754 5.576533 48 H 3.436137 5.708148 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045133 9.089736 9.051075 7.944759 6.731762 27 C 8.715145 9.626735 9.389008 8.169850 7.082015 28 C 10.098552 11.010799 10.749377 9.508535 8.444373 29 C 10.856273 11.868252 11.733482 10.547274 9.401760 30 C 10.335030 11.446583 11.474312 10.382458 9.148600 31 C 8.979830 10.114781 10.203106 9.163140 7.898180 32 H 7.841794 8.290656 8.035515 7.286030 6.779466 33 H 9.094838 10.055944 10.113114 9.207929 8.153739 34 H 5.126632 6.019102 5.867295 4.751562 3.563626 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933475 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269436 9.066404 8.697488 7.426857 6.440293 42 H 11.933867 12.934986 12.771597 11.564895 10.440973 43 H 11.062549 12.226342 12.337341 11.291445 10.024919 44 H 7.106652 8.266955 8.584617 7.808168 6.570867 45 H 5.425580 6.531684 6.839286 6.122469 4.929047 46 H 6.445984 7.431456 7.308712 6.148439 4.918946 47 H 6.776860 7.930189 8.081782 7.112778 5.802193 48 H 7.834091 8.936224 8.936442 7.821894 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508010 7.280133 7.282972 33 H 3.139218 3.621660 4.036803 4.063080 3.627602 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342894 9.153843 10.523883 11.167571 10.521974 38 H 10.066872 10.649195 12.035374 12.863340 12.395636 39 H 8.171899 8.212942 9.498106 10.629507 10.606105 40 H 5.914406 6.148781 7.488468 8.494812 8.333453 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738550 5.443707 5.226120 47 H 4.009956 4.730029 5.643920 5.965031 5.411110 48 H 2.667389 3.193272 3.931821 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951175 4.913302 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851833 8.679540 8.565716 5.249572 5.203898 37 H 9.143915 8.289941 9.273604 5.652640 6.815315 38 H 11.048055 9.038328 10.897431 7.041302 8.943660 39 H 9.463315 7.351625 9.479820 5.038513 8.087408 40 H 7.142079 6.430451 7.563309 2.781868 5.629949 41 H 3.369128 5.308144 4.159715 3.167093 4.521332 42 H 3.390762 8.069721 4.830284 6.932729 6.061384 43 H 2.135737 8.075737 4.155200 6.558952 4.571774 44 H 2.797205 5.152399 2.705773 3.635793 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249163 7.395446 6.230512 2.672560 3.062344 47 H 4.431902 8.581354 6.845223 3.908536 2.517635 48 H 3.069274 7.893229 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819086 10.110484 7.368298 5.462754 42 H 11.093418 12.250869 13.935313 11.605998 9.513803 43 H 9.719747 11.166018 13.144043 11.567543 9.251541 44 H 6.045257 7.113585 9.073864 8.325032 6.127930 45 H 4.822901 5.519202 7.348700 6.698136 4.618154 46 H 5.815410 6.883754 8.458293 6.373356 4.036095 47 H 5.374403 6.967075 8.861961 7.529226 5.141373 48 H 6.704209 8.114516 9.926688 8.087065 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138036 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823071306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000003 -0.000004 0.000006 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2457 1410. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1354 734. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 -0.000000962 -0.000000813 2 9 0.000000013 -0.000000204 -0.000000188 3 9 0.000000949 0.000001277 0.000000540 4 8 0.000000223 0.000000333 0.000000137 5 7 -0.000000572 0.000000273 0.000000475 6 7 -0.000000640 0.000000326 0.000000777 7 7 -0.000000883 0.000000661 0.000001076 8 7 0.000000064 -0.000000369 -0.000000289 9 7 -0.000000304 -0.000000094 0.000000116 10 6 -0.000000840 0.000000641 0.000001020 11 6 -0.000000604 0.000000526 0.000000732 12 6 -0.000000443 -0.000000101 0.000000179 13 6 0.000000138 0.000000106 -0.000000014 14 6 0.000000256 -0.000000289 -0.000000323 15 6 0.000000773 -0.000000127 -0.000000552 16 6 -0.000000014 -0.000000450 -0.000000497 17 6 -0.000000194 -0.000000963 -0.000000732 18 6 -0.000000086 -0.000000658 -0.000000389 19 6 -0.000000150 -0.000000258 0.000000150 20 6 -0.000000125 -0.000000507 -0.000000390 21 6 -0.000000482 -0.000000706 -0.000000507 22 6 -0.000000556 -0.000000600 -0.000000219 23 6 -0.000000288 -0.000000255 -0.000000200 24 6 -0.000000016 -0.000000004 -0.000000216 25 6 0.000000014 -0.000000140 -0.000000113 26 6 0.000000314 0.000000325 0.000000085 27 6 0.000000525 0.000000708 0.000000295 28 6 0.000000724 0.000000886 0.000000410 29 6 0.000000651 0.000000768 0.000000258 30 6 0.000000401 0.000000382 0.000000087 31 6 0.000000253 0.000000145 0.000000051 32 1 -0.000000961 0.000000783 0.000001234 33 1 -0.000000568 0.000000395 0.000000702 34 1 0.000000149 0.000000167 0.000000058 35 1 0.000000179 -0.000000445 -0.000000472 36 1 -0.000000374 -0.000001245 -0.000000827 37 1 -0.000000636 -0.000001010 -0.000000506 38 1 -0.000000683 -0.000000835 -0.000000265 39 1 0.000000216 0.000000217 0.000000108 40 1 0.000000265 0.000000032 -0.000000081 41 1 0.000000589 0.000000835 0.000000359 42 1 0.000000790 0.000000931 0.000000336 43 1 0.000000343 0.000000246 -0.000000002 44 1 -0.000000483 -0.000000217 0.000000099 45 1 -0.000000516 -0.000000229 0.000000101 46 1 0.000000866 0.000000065 -0.000000458 47 1 0.000000881 -0.000000370 -0.000000830 48 1 0.000000913 0.000000012 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000038 Search for a local minimum. Step number 204 out of a maximum of 270 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 204 DE= 2.36D-11 DEPred=-1.76D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.13745582D-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= 2.47670427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003622 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D12 -3.10876 -0.00000 0.00000 -0.00000 -0.00000 -3.10876 D13 0.04087 -0.00000 0.00000 -0.00000 -0.00000 0.04086 D14 -1.58455 -0.00000 0.00000 -0.00000 -0.00000 -1.58456 D15 2.55182 -0.00000 0.00000 -0.00000 -0.00000 2.55182 D16 0.51111 0.00000 0.00000 -0.00000 -0.00000 0.51111 D17 1.51615 -0.00000 0.00000 -0.00000 -0.00000 1.51615 D18 -0.63066 -0.00000 0.00000 -0.00000 -0.00000 -0.63066 D19 -2.67137 0.00000 0.00000 -0.00000 -0.00000 -2.67137 D20 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00058 D21 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D24 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D25 3.13702 -0.00000 0.00000 0.00000 0.00000 3.13702 D26 -0.00730 -0.00000 0.00000 -0.00000 -0.00000 -0.00730 D27 -3.12415 -0.00000 0.00000 -0.00001 -0.00001 -3.12415 D28 0.01307 -0.00000 0.00000 0.00000 0.00000 0.01307 D29 3.13893 -0.00000 0.00000 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3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.603692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975976 6.687837 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366688 9.389063 -0.064351 4 8 0 1.086731 8.436999 4.451646 5 7 0 1.114461 11.198084 5.101790 6 7 0 2.091481 10.926248 5.993006 7 7 0 2.730191 12.591055 4.598081 8 7 0 -0.482870 7.381285 6.490169 9 7 0 3.758072 4.204097 11.986489 10 6 0 3.034023 11.786249 5.648977 11 6 0 1.514386 12.187887 4.279505 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334932 4.370519 15 6 0 -1.352025 7.106934 3.450613 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180340 7.281643 8.048483 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978126 4.688845 11.273371 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105062 6.381631 10.065757 22 6 0 0.823520 5.805775 10.917171 23 6 0 2.016628 5.283150 10.397744 24 6 0 2.264213 5.348835 9.020059 25 6 0 1.326453 5.924065 8.176592 26 6 0 0.056270 9.652058 2.717140 27 6 0 1.174317 9.306651 1.956447 28 6 0 1.280412 9.737413 0.642402 29 6 0 0.304998 10.513591 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918334 10.434425 2.093900 32 1 0 3.973722 11.838112 6.182019 33 1 0 0.894714 12.578363 3.484232 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212216 8.961748 4.133334 36 1 0 -2.730389 7.073644 8.954860 37 1 0 -1.012192 6.804222 10.485766 38 1 0 0.637336 5.764906 11.985035 39 1 0 3.188278 4.946524 8.618749 40 1 0 1.513902 5.969449 7.109677 41 1 0 1.956513 8.704839 2.401821 42 1 0 0.423448 10.832040 -0.994594 43 1 0 -1.610090 11.470826 0.359334 44 1 0 -0.937219 11.094417 4.812063 45 1 0 -0.271824 10.114800 6.132279 46 1 0 -0.462520 6.499240 3.630770 47 1 0 -2.238521 6.494176 3.634456 48 1 0 -1.357598 7.412352 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432439 3.917683 5.615126 2.836731 0.000000 6 N 5.892370 5.216092 6.255418 3.095428 1.350085 7 N 7.619840 5.391449 5.667729 4.469741 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364288 9 N 9.351797 12.709416 13.192518 9.045848 10.163838 10 C 7.179437 5.892450 6.231689 4.055000 2.080882 11 C 6.601081 4.081221 5.237263 3.779112 1.347518 12 C 4.085567 3.020717 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718255 3.812575 5.602848 2.952739 5.054448 16 C 1.739513 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330051 9.535971 4.994580 5.905693 18 C 2.544208 6.351224 8.793632 4.094433 5.323415 19 C 8.192198 11.590949 12.288605 8.010116 9.161432 20 C 3.984200 7.639254 9.498604 4.775619 6.034157 21 C 4.702320 8.726745 10.852340 6.096158 7.023277 22 C 6.076496 9.955768 11.653975 6.985387 7.936013 23 C 6.767347 10.230077 11.244398 6.794671 7.990461 24 C 6.296803 9.323627 9.942858 5.638583 7.133615 25 C 4.981335 8.001717 9.000080 4.499725 6.108569 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423562 3.626473 2.347800 2.643858 3.670733 28 C 7.592377 4.081050 1.341955 4.029755 4.695449 29 C 7.833947 3.618052 2.350530 4.942726 5.176545 30 C 6.917091 2.344368 3.608288 4.794485 4.743186 31 C 5.596692 1.356071 4.067210 3.683607 3.709829 32 H 7.954241 6.967477 6.899097 4.785027 3.122804 33 H 6.805574 3.486274 4.993073 4.257189 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188612 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829350 37 H 4.426881 8.731032 11.375553 6.594091 7.267452 38 H 6.775037 10.816691 12.700900 8.005872 8.782148 39 H 7.122246 9.768148 9.788124 5.827921 7.466707 40 H 4.922781 7.383827 7.992977 3.651905 5.615139 41 H 6.564184 4.514709 2.591990 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146331 43 H 7.354615 2.554323 4.508660 5.764023 5.476172 44 H 4.164267 2.314247 6.132165 3.359784 2.074628 45 H 3.481069 3.835661 6.773970 2.735912 2.038921 46 H 4.215633 4.653042 5.478085 2.613222 5.170097 47 H 3.470106 4.394506 6.577954 3.936961 5.960059 48 H 4.611237 3.475404 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406674 0.000000 9 N 9.158966 11.224357 7.634765 0.000000 10 C 1.321493 1.358091 5.699109 9.908447 0.000000 11 C 2.204736 1.319930 5.655042 11.321335 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601690 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173263 10.363432 6.779839 16 C 4.681174 6.415650 1.303872 8.895480 5.954641 17 C 5.979681 8.013017 2.306443 7.761695 7.296485 18 C 5.196119 7.335219 1.378391 6.864399 6.497900 19 C 8.220315 10.347265 6.488971 1.162684 9.055941 20 C 5.585050 7.826869 2.462587 5.394847 6.797301 21 C 6.485803 8.745918 3.731873 4.832666 7.653214 22 C 7.216257 9.466062 4.877216 3.510044 8.270808 23 C 7.159041 9.356855 5.091051 2.592507 8.116414 24 C 6.348261 8.498281 4.251783 3.513082 7.307332 25 C 5.511365 7.695777 2.870742 4.835946 6.608316 26 C 4.061643 4.396077 4.436534 11.371211 4.692276 27 C 4.445007 4.492914 5.196916 11.546150 4.820963 28 C 5.540769 5.088469 6.546516 12.862530 5.686710 29 C 6.233798 5.569522 7.218166 13.948931 6.370598 30 C 5.967480 5.487224 6.696536 13.814747 6.273239 31 C 4.950142 4.922774 5.370147 12.591627 5.485173 32 H 2.100013 2.149920 6.310268 9.592526 1.081600 33 H 3.233526 2.147043 6.159791 12.272552 3.144871 34 H 3.195946 4.960903 1.948207 8.181639 4.320578 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845843 8.901758 3.349730 7.715257 8.146531 37 H 6.841693 9.064089 4.071607 5.636332 8.036602 38 H 8.041044 10.273434 5.836188 3.489287 9.063460 39 H 6.622279 8.649536 4.892467 3.495359 7.458229 40 H 5.113747 7.185621 2.522730 5.651200 6.187049 41 H 4.224865 4.530431 4.941353 10.740956 4.604360 42 H 7.184550 6.300254 8.291610 14.951851 7.201573 43 H 6.762873 6.169272 7.455341 14.724579 7.046105 44 H 3.255139 3.966814 4.099979 10.999757 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735766 46 H 5.630407 6.945453 2.992420 9.638419 6.652176 47 H 6.629852 7.923926 3.467617 10.533757 7.737186 48 H 6.094500 6.953719 4.181363 11.328552 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206069 4.787685 4.820749 3.915364 4.675151 18 C 6.660398 4.388097 4.276857 3.672041 4.348346 19 C 10.358201 8.983883 8.944996 8.925040 9.262445 20 C 7.370174 5.371398 5.292237 4.935458 5.478747 21 C 8.355593 6.411045 6.535318 6.147792 6.770606 22 C 9.234028 7.494114 7.604130 7.346401 7.885144 23 C 9.239074 7.691982 7.643404 7.547166 7.933261 24 C 8.355102 6.849541 6.613104 6.601600 6.869266 25 C 7.379572 5.649115 5.356454 5.239248 5.559523 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720395 5.084928 4.352898 5.125936 5.100763 30 C 4.405554 4.397897 3.851229 4.424036 4.641588 31 C 3.710745 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332840 2.645476 1.924004 2.496189 3.096271 35 H 4.931218 2.743123 2.169647 1.093842 2.155545 36 H 8.126042 5.746076 5.880038 4.951644 5.674305 37 H 8.595646 6.557739 6.822877 6.312836 7.049858 38 H 10.069712 8.353898 8.565206 8.278066 8.865379 39 H 8.606294 7.310187 6.957029 7.078427 7.210502 40 H 6.832193 5.163098 4.640629 4.613831 4.784993 41 H 3.981557 3.819016 2.722644 3.864017 3.820954 42 H 5.553790 6.132875 5.436723 6.177140 6.065359 43 H 5.064017 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722968 3.030874 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943052 3.763990 2.454114 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385977 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579041 8.991056 8.560669 12.937363 9.560424 30 C 5.872798 8.217198 7.969606 12.752485 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774887 32 H 6.732515 7.881471 6.995809 8.833181 7.081988 33 H 5.738239 7.638298 7.222408 11.280771 8.078420 34 H 2.456341 4.208231 3.193650 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882181 4.633841 2.675366 3.408082 40 H 3.779264 4.031208 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395142 5.153349 5.022541 9.905038 6.144477 45 H 2.546478 3.916765 3.536377 8.150705 4.488629 46 H 2.767613 4.804087 4.193185 8.574668 5.087833 47 H 2.691685 4.484097 4.393339 9.424736 5.576526 48 H 3.436137 5.708156 5.405109 10.243393 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944780 6.731784 27 C 8.715128 9.626721 9.389011 8.169871 7.082036 28 C 10.098536 11.010786 10.749379 9.508554 8.444392 29 C 10.856257 11.868240 11.733485 10.547293 9.401778 30 C 10.335014 11.446572 11.474316 10.382477 9.148618 31 C 8.979814 10.114770 10.203110 9.163160 7.898200 32 H 7.841752 8.290629 8.035551 7.286124 6.779551 33 H 9.094807 10.055924 10.113134 9.207985 8.153793 34 H 5.126615 6.019089 5.867298 4.751585 3.563653 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933482 4.253049 5.274652 5.284436 4.287796 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269419 9.066390 8.697491 7.426878 6.440315 42 H 11.933852 12.934973 12.771600 11.564913 10.440990 43 H 11.062534 12.226331 12.337345 11.291463 10.024937 44 H 7.106626 8.266939 8.584630 7.808208 6.570906 45 H 5.425551 6.531666 6.839301 6.122514 4.929094 46 H 6.445981 7.431449 7.308693 6.148409 4.918917 47 H 6.776869 7.930191 8.081766 7.112745 5.802160 48 H 7.834089 8.936218 8.936427 7.821873 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665723 6.508011 7.280134 7.282972 33 H 3.139216 3.621658 4.036800 4.063076 3.627599 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342861 9.153811 10.523852 11.167540 10.521943 38 H 10.066850 10.649173 12.035351 12.863319 12.395615 39 H 8.171934 8.212978 9.498140 10.629540 10.606137 40 H 5.914447 6.148822 7.488505 8.494847 8.333488 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655702 4.738557 5.443713 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931823 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951186 4.913307 0.000000 35 H 2.828816 7.122950 4.811887 3.496324 0.000000 36 H 7.851826 8.679511 8.565693 5.249567 5.203898 37 H 9.143883 8.289851 9.273537 5.652608 6.815304 38 H 11.048035 9.038269 10.897390 7.041282 8.943654 39 H 9.463349 7.351772 9.479909 5.038550 8.087417 40 H 7.142115 6.430589 7.563399 2.781926 5.629958 41 H 3.369128 5.308147 4.159714 3.167092 4.521331 42 H 3.390762 8.069721 4.830281 6.932728 6.061382 43 H 2.135737 8.075737 4.155198 6.558952 4.571772 44 H 2.797205 5.152398 2.705774 3.635796 2.575766 45 H 4.102273 4.582242 3.800278 2.549824 3.015035 46 H 4.249167 7.395450 6.230514 2.672552 3.062344 47 H 4.431903 8.581357 6.845222 3.908531 2.517634 48 H 3.069277 7.893230 5.738729 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819054 10.110461 7.368335 5.462799 42 H 11.093415 12.250838 13.935292 11.606030 9.513837 43 H 9.719740 11.165988 13.144024 11.567574 9.251573 44 H 6.045233 7.113529 9.073832 8.325093 6.127995 45 H 4.822876 5.519141 7.348666 6.698202 4.618231 46 H 5.815420 6.883758 8.458290 6.373318 4.036052 47 H 5.374423 6.967099 8.861973 7.529180 5.141321 48 H 6.704219 8.114518 9.926685 8.087038 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400704 47 H 4.899462 6.879770 5.990692 4.923653 4.818292 48 H 3.557226 5.138040 4.550293 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820941643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000000984 -0.000000732 2 9 -0.000000012 -0.000000190 -0.000000154 3 9 0.000000955 0.000001261 0.000000551 4 8 0.000000248 0.000000308 0.000000155 5 7 -0.000000579 0.000000257 0.000000597 6 7 -0.000000722 0.000000323 0.000000695 7 7 -0.000000776 0.000000737 0.000001062 8 7 0.000000069 -0.000000342 -0.000000336 9 7 -0.000000286 -0.000000097 0.000000138 10 6 -0.000000832 0.000000644 0.000001014 11 6 -0.000000702 0.000000398 0.000000722 12 6 -0.000000353 -0.000000007 0.000000160 13 6 0.000000038 0.000000016 0.000000030 14 6 0.000000325 -0.000000187 -0.000000441 15 6 0.000000727 -0.000000133 -0.000000573 16 6 0.000000151 -0.000000497 -0.000000453 17 6 -0.000000169 -0.000001002 -0.000000721 18 6 -0.000000172 -0.000000610 -0.000000375 19 6 -0.000000399 -0.000000107 -0.000000086 20 6 -0.000000205 -0.000000481 -0.000000423 21 6 -0.000000411 -0.000000789 -0.000000351 22 6 -0.000000451 -0.000000682 -0.000000279 23 6 -0.000000216 -0.000000298 -0.000000098 24 6 0.000000047 -0.000000034 0.000000056 25 6 0.000000063 -0.000000122 -0.000000139 26 6 0.000000305 0.000000313 0.000000097 27 6 0.000000538 0.000000691 0.000000300 28 6 0.000000687 0.000000944 0.000000324 29 6 0.000000671 0.000000731 0.000000289 30 6 0.000000406 0.000000379 0.000000100 31 6 0.000000252 0.000000176 -0.000000046 32 1 -0.000000949 0.000000775 0.000001236 33 1 -0.000000556 0.000000424 0.000000705 34 1 0.000000153 0.000000167 0.000000049 35 1 0.000000174 -0.000000421 -0.000000468 36 1 -0.000000394 -0.000001221 -0.000000865 37 1 -0.000000639 -0.000001059 -0.000000519 38 1 -0.000000697 -0.000000850 -0.000000362 39 1 0.000000196 0.000000273 0.000000098 40 1 0.000000291 0.000000063 -0.000000116 41 1 0.000000600 0.000000816 0.000000365 42 1 0.000000790 0.000000929 0.000000348 43 1 0.000000357 0.000000242 0.000000014 44 1 -0.000000494 -0.000000221 0.000000104 45 1 -0.000000536 -0.000000254 0.000000091 46 1 0.000000901 0.000000060 -0.000000438 47 1 0.000000883 -0.000000363 -0.000000818 48 1 0.000000911 0.000000023 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000029 Search for a local minimum. Step number 205 out of a maximum of 270 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 205 DE= -6.09D-11 DEPred=-1.60D-11 R= 3.80D+00 Trust test= 3.80D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.01961024D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002974 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.093335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975959 6.687832 2 9 0 -2.023073 10.801314 2.789515 3 9 0 2.366676 9.389048 -0.064358 4 8 0 1.086726 8.436990 4.451642 5 7 0 1.114475 11.198074 5.101788 6 7 0 2.091497 10.926230 5.993000 7 7 0 2.730212 12.591035 4.598073 8 7 0 -0.482873 7.381293 6.490173 9 7 0 3.758082 4.204127 11.986495 10 6 0 3.034044 11.786225 5.648967 11 6 0 1.514403 12.187876 4.279502 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347736 8.334939 4.370522 15 6 0 -1.352042 7.106942 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180350 7.281626 8.048478 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978134 4.688869 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105087 6.381588 10.065753 22 6 0 0.823498 5.805738 10.917168 23 6 0 2.016632 5.283167 10.397748 24 6 0 2.264239 5.348896 9.020069 25 6 0 1.326475 5.924118 8.176601 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174310 9.306643 1.956444 28 6 0 1.280404 9.737405 0.642399 29 6 0 0.304994 10.513590 0.034951 30 6 0 -0.814914 10.866135 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973746 11.838080 6.182005 33 1 0 0.894731 12.578358 3.484233 34 1 0 0.938635 8.021950 5.322106 35 1 0 -2.212218 8.961761 4.133342 36 1 0 -2.730402 7.073619 8.954852 37 1 0 -1.012239 6.804137 10.485758 38 1 0 0.637295 5.764835 11.985027 39 1 0 3.188324 4.946626 8.618764 40 1 0 1.513942 5.969536 7.109691 41 1 0 1.956503 8.704826 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470838 0.359341 44 1 0 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6.330058 9.535972 4.994584 5.905710 18 C 2.544209 6.351226 8.793633 4.094435 5.323419 19 C 8.192200 11.590943 12.288603 8.010111 9.161412 20 C 3.984201 7.639254 9.498605 4.775619 6.034153 21 C 4.702319 8.726757 10.852353 6.096174 7.023305 22 C 6.076496 9.955777 11.653987 6.985399 7.936031 23 C 6.767349 10.230073 11.244396 6.794667 7.990445 24 C 6.296806 9.323611 9.942843 5.638563 7.133566 25 C 4.981338 8.001700 9.000064 4.499703 6.108521 26 C 5.261463 2.376907 3.625450 2.355150 3.032576 27 C 6.423565 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176545 30 C 6.917097 2.344368 3.608288 4.794485 4.743186 31 C 5.596699 1.356071 4.067210 3.683607 3.709829 32 H 7.954264 6.967475 6.899093 4.785024 3.122804 33 H 6.805594 3.486273 4.993076 4.257190 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829371 37 H 4.426880 8.731058 11.375578 6.594120 7.267512 38 H 6.775036 10.816707 12.700920 8.005891 8.782185 39 H 7.122249 9.768121 9.788096 5.827887 7.466631 40 H 4.922785 7.383798 7.992947 3.651858 5.615057 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146331 43 H 7.354622 2.554323 4.508660 5.764023 5.476171 44 H 4.164289 2.314246 6.132166 3.359784 2.074627 45 H 3.481092 3.835661 6.773970 2.735913 2.038921 46 H 4.215621 4.653039 5.478079 2.613222 5.170096 47 H 3.470085 4.394506 6.577953 3.936960 5.960058 48 H 4.611225 3.475401 4.884448 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406666 0.000000 9 N 9.158938 11.224327 7.634765 0.000000 10 C 1.321493 1.358091 5.699101 9.908415 0.000000 11 C 2.204736 1.319930 5.655035 11.321311 2.084722 12 C 2.427756 3.601762 3.378370 10.062864 3.467303 13 C 3.305711 4.411514 2.978561 10.030036 4.294135 14 C 4.601689 5.898796 2.479990 10.056641 5.722393 15 C 5.736606 6.932297 3.173271 10.363445 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979699 8.013036 2.306442 7.761697 7.296504 18 C 5.196123 7.335223 1.378391 6.864399 6.497904 19 C 8.220290 10.347239 6.488971 1.162684 9.055913 20 C 5.585044 7.826865 2.462587 5.394848 6.797296 21 C 6.485836 8.745952 3.731877 4.832666 7.653250 22 C 7.216279 9.466085 4.877218 3.510043 8.270833 23 C 7.159021 9.356835 5.091051 2.592507 8.116392 24 C 6.348200 8.498221 4.251780 3.513082 7.307266 25 C 5.511306 7.695721 2.870738 4.835946 6.608254 26 C 4.061641 4.396076 4.436533 11.371206 4.692274 27 C 4.445006 4.492913 5.196915 11.546145 4.820961 28 C 5.540767 5.088468 6.546516 12.862526 5.686707 29 C 6.233796 5.569520 7.218165 13.948926 6.370596 30 C 5.967478 5.487222 6.696535 13.814741 6.273237 31 C 4.950141 4.922773 5.370146 12.591621 5.485171 32 H 2.100013 2.149920 6.310259 9.592489 1.081600 33 H 3.233526 2.147043 6.159785 12.272530 3.144870 34 H 3.195939 4.960898 1.948205 8.181634 4.320572 35 H 5.083250 6.149409 3.323127 10.952241 6.148007 36 H 6.845866 8.901781 3.349730 7.715262 8.146555 37 H 6.841762 9.064159 4.071614 5.636331 8.036676 38 H 8.041088 10.273481 5.836192 3.489287 9.063510 39 H 6.622185 8.649440 4.892462 3.495360 7.458124 40 H 5.113647 7.185526 2.522722 5.651199 6.186946 41 H 4.224863 4.530430 4.941352 10.740953 4.604358 42 H 7.184549 6.300252 8.291610 14.951846 7.201570 43 H 6.762872 6.169271 7.455340 14.724573 7.046103 44 H 3.255140 3.966814 4.099973 10.999741 4.117017 45 H 2.502611 4.183026 2.764903 9.243805 3.735768 46 H 5.630405 6.945450 2.992431 9.638436 6.652173 47 H 6.629850 7.923925 3.467625 10.533773 7.737184 48 H 6.094500 6.953717 4.181370 11.328565 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206086 4.787699 4.820755 3.915364 4.675144 18 C 6.660402 4.388100 4.276859 3.672043 4.348348 19 C 10.358179 8.983869 8.944990 8.925041 9.262457 20 C 7.370170 5.371395 5.292236 4.935459 5.478753 21 C 8.355623 6.411068 6.535333 6.147797 6.770606 22 C 9.234048 7.494128 7.604141 7.346406 7.885147 23 C 9.239057 7.691971 7.643400 7.547168 7.933272 24 C 8.355051 6.849505 6.613084 6.601598 6.869283 25 C 7.379523 5.649079 5.356434 5.239246 5.559540 26 C 3.316250 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391820 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100761 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865433 3.577862 4.880652 5.914855 34 H 4.332836 2.645473 1.924003 2.496190 3.096276 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746093 5.880045 4.951643 5.674295 37 H 8.595708 6.557787 6.822906 6.312846 7.049853 38 H 10.069752 8.353926 8.565224 8.278072 8.865379 39 H 8.606213 7.310132 6.956997 7.078422 7.210525 40 H 6.832110 5.163036 4.640590 4.613825 4.785019 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132875 5.436723 6.177139 6.065357 43 H 5.064016 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314054 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104711 31 C 4.530559 6.854912 6.616141 11.508981 7.774887 32 H 6.732516 7.881490 6.995813 8.833149 7.081983 33 H 5.738242 7.638313 7.222412 11.280751 8.078416 34 H 2.456342 4.208235 3.193652 7.119452 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644158 9.878810 44 H 3.395145 5.153364 5.022544 9.905024 6.144474 45 H 2.546481 3.916782 3.536381 8.150689 4.488625 46 H 2.767613 4.804080 4.193189 8.574684 5.087842 47 H 2.691683 4.484084 4.393338 9.424750 5.576531 48 H 3.436137 5.708150 5.405111 10.243406 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051076 7.944763 6.731766 27 C 8.715142 9.626733 9.389009 8.169854 7.082019 28 C 10.098549 11.010797 10.749377 9.508539 8.444376 29 C 10.856270 11.868250 11.733482 10.547277 9.401763 30 C 10.335027 11.446581 11.474313 10.382461 9.148603 31 C 8.979827 10.114780 10.203107 9.163144 7.898183 32 H 7.841791 8.290656 8.035526 7.286051 6.779484 33 H 9.094834 10.055942 10.113119 9.207940 8.153750 34 H 5.126629 6.019100 5.867295 4.751566 3.563630 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274656 5.284444 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697489 7.426860 6.440297 42 H 11.933865 12.934984 12.771597 11.564898 10.440976 43 H 11.062546 12.226341 12.337342 11.291448 10.024922 44 H 7.106647 8.266952 8.584618 7.808175 6.570873 45 H 5.425575 6.531681 6.839289 6.122476 4.929054 46 H 6.445983 7.431455 7.308708 6.148433 4.918941 47 H 6.776861 7.930188 8.081779 7.112771 5.802186 48 H 7.834091 8.936223 8.936439 7.821890 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508008 7.280130 7.282969 33 H 3.139218 3.621660 4.036803 4.063078 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030536 9.211749 37 H 8.342889 9.153838 10.523878 11.167566 10.521969 38 H 10.066868 10.649192 12.035370 12.863337 12.395633 39 H 8.171905 8.212948 9.498112 10.629513 10.606110 40 H 5.914413 6.148788 7.488474 8.494818 8.333459 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443708 5.226121 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951179 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851832 8.679537 8.565711 5.249571 5.203898 37 H 9.143910 8.289929 9.273593 5.652635 6.815313 38 H 11.048052 9.038323 10.897426 7.041299 8.943659 39 H 9.463321 7.351655 9.479837 5.038519 8.087409 40 H 7.142085 6.430478 7.563326 2.781878 5.629950 41 H 3.369128 5.308144 4.159716 3.167093 4.521332 42 H 3.390762 8.069718 4.830283 6.932728 6.061383 43 H 2.135737 8.075734 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582244 3.800278 2.549820 3.015033 46 H 4.249163 7.395447 6.230513 2.672558 3.062344 47 H 4.431903 8.581355 6.845222 3.908535 2.517635 48 H 3.069274 7.893229 5.738729 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819081 10.110481 7.368304 5.462762 42 H 11.093418 12.250864 13.935310 11.606003 9.513809 43 H 9.719745 11.166014 13.144040 11.567548 9.251547 44 H 6.045251 7.113574 9.073858 8.325042 6.127940 45 H 4.822896 5.519192 7.348694 6.698147 4.618166 46 H 5.815412 6.883755 8.458292 6.373348 4.036087 47 H 5.374407 6.967079 8.861963 7.529217 5.141363 48 H 6.704210 8.114516 9.926687 8.087060 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818292 48 H 3.557227 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822673086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000012 -0.000011 0.000014 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 -0.000000972 -0.000000859 2 9 0.000000034 -0.000000214 -0.000000194 3 9 0.000000958 0.000001276 0.000000533 4 8 0.000000227 0.000000341 0.000000134 5 7 -0.000000733 0.000000290 0.000000345 6 7 -0.000000533 0.000000305 0.000000907 7 7 -0.000000989 0.000000572 0.000001107 8 7 0.000000066 -0.000000291 -0.000000508 9 7 -0.000000277 -0.000000118 0.000000144 10 6 -0.000000785 0.000000728 0.000000932 11 6 -0.000000402 0.000000635 0.000000760 12 6 -0.000000517 -0.000000195 0.000000160 13 6 0.000000126 0.000000139 -0.000000028 14 6 0.000000215 -0.000000299 -0.000000227 15 6 0.000000777 -0.000000136 -0.000000550 16 6 -0.000000135 -0.000000414 -0.000000586 17 6 -0.000000327 -0.000000928 -0.000000723 18 6 -0.000000123 -0.000000702 -0.000000240 19 6 -0.000000440 -0.000000073 -0.000000111 20 6 -0.000000061 -0.000000527 -0.000000394 21 6 -0.000000462 -0.000000731 -0.000000359 22 6 -0.000000347 -0.000000689 -0.000000270 23 6 -0.000000186 -0.000000314 -0.000000129 24 6 -0.000000045 -0.000000032 0.000000002 25 6 0.000000151 -0.000000218 -0.000000078 26 6 0.000000320 0.000000333 0.000000064 27 6 0.000000500 0.000000721 0.000000309 28 6 0.000000737 0.000000869 0.000000429 29 6 0.000000649 0.000000772 0.000000240 30 6 0.000000381 0.000000384 0.000000105 31 6 0.000000261 0.000000133 0.000000087 32 1 -0.000000992 0.000000773 0.000001228 33 1 -0.000000572 0.000000369 0.000000726 34 1 0.000000166 0.000000167 0.000000069 35 1 0.000000208 -0.000000472 -0.000000464 36 1 -0.000000382 -0.000001254 -0.000000791 37 1 -0.000000660 -0.000000982 -0.000000513 38 1 -0.000000702 -0.000000811 -0.000000324 39 1 0.000000155 0.000000242 0.000000102 40 1 0.000000248 0.000000040 -0.000000130 41 1 0.000000592 0.000000838 0.000000354 42 1 0.000000791 0.000000933 0.000000329 43 1 0.000000344 0.000000246 -0.000000004 44 1 -0.000000462 -0.000000214 0.000000097 45 1 -0.000000509 -0.000000225 0.000000117 46 1 0.000000852 0.000000065 -0.000000468 47 1 0.000000892 -0.000000366 -0.000000836 48 1 0.000000913 0.000000007 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000055 Search for a local minimum. Step number 206 out of a maximum of 270 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 206 DE= 3.64D-11 DEPred=-1.09D-11 R=-3.33D+00 Trust test=-3.33D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-6.14153865D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004976 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 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3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.036683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961544 7.975989 6.687840 2 9 0 -2.023081 10.801293 2.789504 3 9 0 2.366698 9.389073 -0.064345 4 8 0 1.086735 8.437004 4.451649 5 7 0 1.114451 11.198091 5.101790 6 7 0 2.091472 10.926262 5.993008 7 7 0 2.730173 12.591072 4.598081 8 7 0 -0.482868 7.381279 6.490167 9 7 0 3.758064 4.204074 11.986484 10 6 0 3.034009 11.786269 5.648979 11 6 0 1.514371 12.187897 4.279504 12 6 0 -0.113728 10.439114 5.102062 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347726 8.334928 4.370518 15 6 0 -1.352013 7.106927 3.450614 16 6 0 -1.466686 7.890379 5.802416 17 6 0 -2.180334 7.281656 8.048487 18 6 0 -0.859621 7.036333 7.770413 19 6 0 2.978120 4.688827 11.273366 20 6 0 0.127343 6.443663 8.683988 21 6 0 -0.105045 6.381658 10.065760 22 6 0 0.823534 5.805797 10.917173 23 6 0 2.016625 5.283138 10.397741 24 6 0 2.264195 5.348793 9.020052 25 6 0 1.326437 5.924029 8.176586 26 6 0 0.056273 9.652058 2.717140 27 6 0 1.174323 9.306656 1.956450 28 6 0 1.280418 9.737418 0.642406 29 6 0 0.305002 10.513591 0.034952 30 6 0 -0.814913 10.866125 0.781473 31 6 0 -0.918334 10.434421 2.093898 32 1 0 3.973707 11.838139 6.182022 33 1 0 0.894698 12.578368 3.484230 34 1 0 0.938642 8.021957 5.322109 35 1 0 -2.212214 8.961739 4.133329 36 1 0 -2.730381 7.073663 8.954867 37 1 0 -1.012162 6.804278 10.485772 38 1 0 0.637362 5.764951 11.985040 39 1 0 3.188247 4.946456 8.618738 40 1 0 1.513875 5.969391 7.109668 41 1 0 1.956520 8.704848 2.401826 42 1 0 0.423452 10.832041 -0.994593 43 1 0 -1.610091 11.470818 0.359331 44 1 0 -0.937228 11.094413 4.812062 45 1 0 -0.271828 10.114800 6.132279 46 1 0 -0.462507 6.499237 3.630775 47 1 0 -2.238507 6.494167 3.634455 48 1 0 -1.357584 7.412344 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905108 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647757 4.245414 4.789462 0.000000 5 N 5.432424 3.917681 5.615124 2.836733 0.000000 6 N 5.892357 5.216091 6.255416 3.095430 1.350085 7 N 7.619825 5.391446 5.667728 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780964 4.364295 9 N 9.351796 12.709420 13.192520 9.045851 10.163856 10 C 7.179424 5.892448 6.231687 4.055003 2.080883 11 C 6.601066 4.081219 5.237261 3.779114 1.347518 12 C 4.085552 3.020717 5.826394 2.423343 1.443769 13 C 4.035288 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006437 5.880151 2.437950 3.846398 15 C 3.718264 3.812576 5.602851 2.952739 5.054448 16 C 1.739512 4.226184 7.166576 2.939954 4.253716 17 C 1.715735 6.330046 9.535971 4.994578 5.905683 18 C 2.544208 6.351222 8.793632 4.094432 5.323414 19 C 8.192197 11.590953 12.288607 8.010119 9.161448 20 C 3.984200 7.639255 9.498604 4.775619 6.034162 21 C 4.702320 8.726737 10.852331 6.096149 7.023261 22 C 6.076496 9.955763 11.653968 6.985380 7.936004 23 C 6.767346 10.230080 11.244399 6.794673 7.990475 24 C 6.296802 9.323638 9.942869 5.638596 7.133651 25 C 4.981334 8.001727 9.000090 4.499740 6.108604 26 C 5.261453 2.376907 3.625450 2.355150 3.032575 27 C 6.423560 3.626473 2.347800 2.643858 3.670732 28 C 7.592375 4.081050 1.341955 4.029755 4.695447 29 C 7.833944 3.618052 2.350530 4.942726 5.176543 30 C 6.917087 2.344368 3.608288 4.794485 4.743184 31 C 5.596686 1.356071 4.067210 3.683607 3.709827 32 H 7.954229 6.967475 6.899095 4.785030 3.122805 33 H 6.805558 3.486270 4.993073 4.257191 2.137746 34 H 4.132648 4.786502 5.737791 0.975652 3.188617 35 H 2.838790 2.285956 6.226517 3.355553 4.123819 36 H 2.450926 7.239282 10.615438 6.058717 6.829337 37 H 4.426882 8.731016 11.375537 6.594073 7.267417 38 H 6.775038 10.816681 12.700888 8.005859 8.782127 39 H 7.122244 9.768164 9.788142 5.827943 7.466760 40 H 4.922778 7.383844 7.992997 3.651935 5.615195 41 H 6.564183 4.514709 2.591990 2.242775 3.770298 42 H 8.867638 4.506202 2.593014 5.986459 6.146328 43 H 7.354610 2.554323 4.508660 5.764023 5.476169 44 H 4.164248 2.314247 6.132166 3.359783 2.074628 45 H 3.481053 3.835663 6.773969 2.735911 2.038921 46 H 4.215641 4.653044 5.478089 2.613222 5.170098 47 H 3.470121 4.394506 6.577956 3.936960 5.960059 48 H 4.611245 3.475406 4.884449 3.350816 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409229 6.406682 0.000000 9 N 9.158990 11.224384 7.634764 0.000000 10 C 1.321493 1.358091 5.699119 9.908476 0.000000 11 C 2.204736 1.319930 5.655048 11.321356 2.084722 12 C 2.427757 3.601762 3.378381 10.062890 3.467303 13 C 3.305714 4.411515 2.978565 10.030046 4.294138 14 C 4.601692 5.898798 2.479987 10.056638 5.722397 15 C 5.736608 6.932299 3.173257 10.363422 6.779840 16 C 4.681175 6.415650 1.303872 8.895479 5.954642 17 C 5.979672 8.013007 2.306443 7.761694 7.296475 18 C 5.196121 7.335220 1.378391 6.864398 6.497902 19 C 8.220336 10.347289 6.488970 1.162684 9.055967 20 C 5.585058 7.826877 2.462587 5.394846 6.797310 21 C 6.485786 8.745902 3.731871 4.832666 7.653198 22 C 7.216248 9.466053 4.877214 3.510043 8.270799 23 C 7.159059 9.356875 5.091051 2.592506 8.116436 24 C 6.348306 8.498327 4.251784 3.513081 7.307383 25 C 5.511409 7.695820 2.870744 4.835945 6.608363 26 C 4.061643 4.396076 4.436535 11.371214 4.692275 27 C 4.445007 4.492914 5.196917 11.546152 4.820963 28 C 5.540767 5.088468 6.546517 12.862532 5.686708 29 C 6.233795 5.569518 7.218166 13.948934 6.370595 30 C 5.967478 5.487220 6.696536 13.814750 6.273236 31 C 4.950141 4.922772 5.370147 12.591630 5.485171 32 H 2.100013 2.149920 6.310278 9.592560 1.081600 33 H 3.233526 2.147043 6.159795 12.272570 3.144870 34 H 3.195952 4.960909 1.948208 8.181641 4.320585 35 H 5.083254 6.149410 3.323128 10.952243 6.148009 36 H 6.845831 8.901744 3.349730 7.715255 8.146518 37 H 6.841654 9.064048 4.071602 5.636332 8.036561 38 H 8.041021 10.273410 5.836186 3.489287 9.063435 39 H 6.622346 8.649606 4.892470 3.495358 7.458304 40 H 5.113817 7.185688 2.522735 5.651199 6.187123 41 H 4.224864 4.530432 4.941354 10.740958 4.604361 42 H 7.184548 6.300250 8.291610 14.951853 7.201569 43 H 6.762871 6.169268 7.455341 14.724583 7.046102 44 H 3.255139 3.966814 4.099981 10.999766 4.117016 45 H 2.502610 4.183025 2.764916 9.243831 3.735766 46 H 5.630409 6.945456 2.992413 9.638405 6.652179 47 H 6.629854 7.923927 3.467612 10.533745 7.737188 48 H 6.094501 6.953719 4.181358 11.328541 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800548 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969351 2.523792 1.504031 2.481516 17 C 7.206058 4.787674 4.820745 3.915364 4.675156 18 C 6.660398 4.388095 4.276856 3.672041 4.348344 19 C 10.358220 8.983892 8.944999 8.925039 9.262436 20 C 7.370180 5.371400 5.292237 4.935457 5.478743 21 C 8.355577 6.411031 6.535309 6.147789 6.770606 22 C 9.234019 7.494105 7.604124 7.346399 7.885141 23 C 9.239090 7.691990 7.643407 7.547165 7.933253 24 C 8.355140 6.849564 6.613116 6.601601 6.869253 25 C 7.379607 5.649139 5.356468 5.239250 5.559511 26 C 3.316250 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623908 3.667929 28 C 4.391818 4.724887 3.809145 4.772101 4.662104 29 C 4.720392 5.084928 4.352897 5.125936 5.100766 30 C 4.405551 4.397897 3.851229 4.424036 4.641590 31 C 3.710742 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221419 6.623571 7.629433 33 H 1.081168 2.865434 3.577861 4.880651 5.914855 34 H 4.332845 2.645478 1.924005 2.496188 3.096268 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126028 5.746063 5.880034 4.951645 5.674311 37 H 8.595609 6.557710 6.822859 6.312831 7.049862 38 H 10.069690 8.353881 8.565195 8.278062 8.865379 39 H 8.606351 7.310222 6.957049 7.078430 7.210486 40 H 6.832250 5.163139 4.640654 4.613835 4.784975 41 H 3.981558 3.819016 2.722644 3.864017 3.820955 42 H 5.553787 6.132875 5.436723 6.177140 6.065362 43 H 5.064013 5.079077 4.700319 5.098261 5.354081 44 H 2.736725 1.091636 2.188439 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171981 46 H 6.057207 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829179 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613037 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722966 3.030876 2.503318 3.718857 1.402549 22 C 5.979242 4.408032 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271924 1.429825 2.802348 24 C 5.543674 4.943049 3.763989 2.454113 2.424420 25 C 4.159899 3.762580 2.486172 3.720729 1.401893 26 C 3.865468 6.248558 5.763371 10.314062 6.775111 27 C 4.875677 7.243429 6.564561 10.553813 7.385978 28 C 6.130567 8.535667 7.917331 11.890660 8.766154 29 C 6.579040 8.991054 8.560668 12.937365 9.560425 30 C 5.872797 8.217195 7.969605 12.752488 9.104712 31 C 4.530557 6.854903 6.616137 11.508989 7.774887 32 H 6.732517 7.881462 6.995812 8.833212 7.082000 33 H 5.738237 7.638287 7.222407 11.280787 8.078424 34 H 2.456341 4.208229 3.193649 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606805 2.938854 37 H 4.829082 2.744608 2.729522 4.584516 2.162161 38 H 6.867991 5.073091 4.649780 2.672765 3.408477 39 H 6.186013 5.882177 4.633841 2.675365 3.408082 40 H 3.779266 4.031203 2.684853 4.595676 2.150788 41 H 4.893436 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057943 9.637375 13.955939 10.631109 43 H 6.516693 8.774815 8.669026 13.644166 9.878810 44 H 3.395137 5.153336 5.022537 9.905046 6.144477 45 H 2.546477 3.916753 3.536374 8.150713 4.488631 46 H 2.767613 4.804091 4.193182 8.574655 5.087827 47 H 2.691686 4.484106 4.393339 9.424724 5.576521 48 H 3.436137 5.708161 5.405108 10.243383 6.527919 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045108 9.089717 9.051082 7.944791 6.731796 27 C 8.715119 9.626714 9.389013 8.169882 7.082048 28 C 10.098527 11.010779 10.749381 9.508565 8.444403 29 C 10.856249 11.868233 11.733486 10.547303 9.401789 30 C 10.335006 11.446566 11.474318 10.382488 9.148629 31 C 8.979806 10.114764 10.203112 9.163171 7.898210 32 H 7.841736 8.290621 8.035577 7.286182 6.779603 33 H 9.094792 10.055915 10.113147 9.208018 8.153823 34 H 5.126606 6.019083 5.867300 4.751597 3.563667 35 H 6.803728 8.074422 8.405834 7.547959 6.172331 36 H 2.933487 4.253051 5.274650 5.284432 4.287792 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269410 9.066383 8.697492 7.426889 6.440327 42 H 11.933844 12.934967 12.771601 11.564923 10.441000 43 H 11.062526 12.226326 12.337347 11.291473 10.024947 44 H 7.106612 8.266930 8.584636 7.808229 6.570926 45 H 5.425536 6.531657 6.839309 6.122538 4.929118 46 H 6.445979 7.431444 7.308682 6.148393 4.918901 47 H 6.776874 7.930192 8.081757 7.112726 5.802142 48 H 7.834087 8.936214 8.936419 7.821861 6.539979 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508009 7.280130 7.282969 33 H 3.139215 3.621657 4.036799 4.063073 3.627595 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302246 8.319304 9.606202 10.030531 9.211741 37 H 8.342844 9.153794 10.523835 11.167524 10.521927 38 H 10.066839 10.649161 12.035339 12.863307 12.395604 39 H 8.171953 8.212997 9.498159 10.629558 10.606154 40 H 5.914469 6.148845 7.488526 8.494866 8.333506 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323273 3.655705 4.738561 5.443717 5.226129 47 H 4.009957 4.730032 5.643924 5.965034 5.411113 48 H 2.667391 3.193272 3.931824 4.240544 3.853232 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951193 4.913310 0.000000 35 H 2.828815 7.122952 4.811885 3.496324 0.000000 36 H 7.851822 8.679499 8.565679 5.249564 5.203899 37 H 9.143866 8.289808 9.273502 5.652592 6.815299 38 H 11.048024 9.038242 10.897369 7.041271 8.943652 39 H 9.463366 7.351859 9.479959 5.038570 8.087421 40 H 7.142134 6.430669 7.563449 2.781957 5.629963 41 H 3.369128 5.308148 4.159714 3.167092 4.521331 42 H 3.390762 8.069718 4.830278 6.932728 6.061381 43 H 2.135737 8.075733 4.155193 6.558952 4.571771 44 H 2.797206 5.152398 2.705775 3.635798 2.575765 45 H 4.102274 4.582242 3.800278 2.549825 3.015037 46 H 4.249170 7.395454 6.230515 2.672547 3.062344 47 H 4.431904 8.581360 6.845221 3.908529 2.517634 48 H 3.069279 7.893231 5.738729 3.764913 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.715546 2.459458 0.000000 39 H 6.298266 4.957898 4.302202 0.000000 40 H 4.757929 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819038 10.110448 7.368355 5.462823 42 H 11.093413 12.250822 13.935280 11.606047 9.513855 43 H 9.719736 11.165972 13.144013 11.567591 9.251590 44 H 6.045218 7.113499 9.073814 8.325125 6.128030 45 H 4.822862 5.519108 7.348648 6.698238 4.618273 46 H 5.815426 6.883761 8.458288 6.373297 4.036028 47 H 5.374435 6.967112 8.861978 7.529154 5.141291 48 H 6.704226 8.114520 9.926683 8.087023 5.700419 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496674 6.399386 6.061016 4.768275 4.400703 47 H 4.899463 6.879772 5.990693 4.923652 4.818292 48 H 3.557225 5.138042 4.550296 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773748 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819814734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000019 0.000018 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2439. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000362 -0.000000986 -0.000000635 2 9 -0.000000037 -0.000000177 -0.000000142 3 9 0.000000940 0.000001257 0.000000568 4 8 0.000000267 0.000000300 0.000000158 5 7 -0.000000469 0.000000189 0.000000765 6 7 -0.000000865 0.000000379 0.000000504 7 7 -0.000000590 0.000000824 0.000001081 8 7 0.000000131 -0.000000390 -0.000000246 9 7 -0.000000343 -0.000000057 0.000000089 10 6 -0.000000870 0.000000589 0.000001068 11 6 -0.000000900 0.000000226 0.000000746 12 6 -0.000000215 0.000000121 0.000000175 13 6 0.000000019 -0.000000021 0.000000083 14 6 0.000000371 -0.000000162 -0.000000564 15 6 0.000000726 -0.000000127 -0.000000574 16 6 0.000000322 -0.000000584 -0.000000258 17 6 -0.000000163 -0.000001013 -0.000000720 18 6 -0.000000195 -0.000000517 -0.000000612 19 6 -0.000000316 -0.000000160 -0.000000027 20 6 -0.000000293 -0.000000464 -0.000000319 21 6 -0.000000411 -0.000000803 -0.000000307 22 6 -0.000000525 -0.000000650 -0.000000330 23 6 -0.000000206 -0.000000315 0.000000010 24 6 0.000000117 -0.000000059 0.000000094 25 6 0.000000031 -0.000000072 -0.000000281 26 6 0.000000287 0.000000296 0.000000132 27 6 0.000000585 0.000000667 0.000000277 28 6 0.000000674 0.000000978 0.000000264 29 6 0.000000664 0.000000718 0.000000320 30 6 0.000000432 0.000000370 0.000000086 31 6 0.000000220 0.000000221 -0.000000125 32 1 -0.000000924 0.000000780 0.000001238 33 1 -0.000000585 0.000000477 0.000000638 34 1 0.000000124 0.000000171 0.000000039 35 1 0.000000140 -0.000000389 -0.000000479 36 1 -0.000000384 -0.000001204 -0.000000913 37 1 -0.000000606 -0.000001096 -0.000000553 38 1 -0.000000704 -0.000000863 -0.000000377 39 1 0.000000234 0.000000279 0.000000068 40 1 0.000000297 0.000000078 -0.000000110 41 1 0.000000609 0.000000802 0.000000377 42 1 0.000000788 0.000000925 0.000000362 43 1 0.000000365 0.000000238 0.000000022 44 1 -0.000000522 -0.000000223 0.000000101 45 1 -0.000000549 -0.000000272 0.000000067 46 1 0.000000916 0.000000060 -0.000000425 47 1 0.000000864 -0.000000369 -0.000000807 48 1 0.000000908 0.000000032 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000062 Search for a local minimum. Step number 207 out of a maximum of 270 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 207 DE= 4.91D-11 DEPred=-3.04D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-8.39040823D-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= 2.47670439D-03 Quartic linear search produced a step of -0.82570. Iteration 1 RMS(Cart)= 0.00004165 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 3.28720 0.00000 0.00000 -0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 0.00000 -0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 0.00000 2.06402 R27 2.06590 0.00000 -0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 -0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 -0.00000 0.00000 2.64919 R35 2.61765 -0.00000 -0.00000 0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 0.00000 2.64996 R38 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 -0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 -0.00000 0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 -0.00000 0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 -0.00000 0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 -0.00000 0.00000 -0.00000 2.26363 A6 1.78572 0.00000 -0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 -0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 -0.00000 0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A14 2.20826 -0.00000 -0.00000 0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 -0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 -0.00000 0.00000 -0.00000 1.91236 A20 1.89633 -0.00000 -0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 -0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 -0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 -0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 -0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 -0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A31 1.90330 0.00000 -0.00000 0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 -0.00000 0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 -0.00000 0.00000 1.89018 A39 1.98138 0.00000 -0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 -0.00000 0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A43 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 -0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 -0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 -0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 -0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 -0.00000 0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 -0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 -0.00000 0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 0.00000 2.08120 A65 2.09342 0.00000 -0.00000 0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 -0.00000 0.00000 2.14175 A68 2.04254 -0.00000 -0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 -0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 -0.00000 0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 -0.00000 0.00000 2.07600 A74 2.13541 0.00000 -0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 -0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 0.00000 2.09850 A77 2.12121 -0.00000 -0.00000 0.00000 -0.00000 2.12121 A78 2.08220 0.00000 -0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 0.00000 2.12070 A80 2.08028 -0.00000 -0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 -0.00000 0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 -0.00000 0.00000 2.05153 A83 2.14743 -0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 -0.00000 0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D2 3.11734 -0.00000 -0.00001 0.00000 -0.00001 3.11733 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10946 0.00000 -0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 -0.00001 -0.00000 -0.00001 1.23065 D6 -0.87694 -0.00000 -0.00001 -0.00000 -0.00001 -0.87695 D7 -2.97332 0.00000 -0.00001 -0.00000 -0.00001 -2.97333 D8 0.00297 0.00000 0.00000 -0.00000 0.00000 0.00297 D9 3.11117 -0.00000 -0.00000 0.00000 -0.00000 3.11116 D10 -0.00452 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D11 -3.13808 -0.00000 0.00000 0.00000 0.00000 -3.13808 D12 -3.10877 0.00000 0.00000 -0.00000 0.00000 -3.10876 D13 0.04086 0.00000 0.00000 -0.00000 0.00000 0.04087 D14 -1.58456 0.00000 0.00000 0.00000 0.00000 -1.58455 D15 2.55182 0.00000 0.00000 0.00000 0.00000 2.55182 D16 0.51111 -0.00000 0.00000 0.00000 0.00000 0.51111 D17 1.51614 0.00000 0.00000 0.00000 0.00000 1.51615 D18 -0.63066 -0.00000 0.00000 0.00000 0.00000 -0.63066 D19 -2.67137 -0.00000 -0.00000 0.00000 0.00000 -2.67137 D20 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D21 3.13344 0.00000 -0.00000 -0.00000 -0.00000 3.13344 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13589 -0.00000 -0.00000 0.00000 -0.00000 -3.13589 D24 0.00382 0.00000 0.00000 -0.00000 0.00000 0.00382 D25 3.13702 0.00000 -0.00000 -0.00000 -0.00000 3.13702 D26 -0.00730 0.00000 0.00000 -0.00000 0.00000 -0.00730 D27 -3.12416 0.00000 0.00001 -0.00000 0.00001 -3.12415 D28 0.01307 0.00000 -0.00000 -0.00000 -0.00000 0.01307 D29 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D30 0.89589 -0.00000 -0.00000 -0.00000 -0.00000 0.89589 D31 3.01360 -0.00000 -0.00000 -0.00000 -0.00000 3.01360 D32 -1.15598 -0.00000 -0.00000 -0.00000 -0.00000 -1.15598 D33 3.02967 0.00000 -0.00000 -0.00000 -0.00000 3.02967 D34 -1.13580 -0.00000 -0.00000 -0.00000 -0.00000 -1.13581 D35 0.97780 -0.00000 -0.00000 -0.00000 -0.00000 0.97779 D36 -1.16599 0.00000 -0.00000 -0.00000 -0.00000 -1.16600 D37 0.95172 -0.00000 -0.00000 -0.00000 -0.00000 0.95171 D38 3.06532 -0.00000 -0.00000 -0.00000 -0.00000 3.06531 D39 -1.04510 0.00000 -0.00000 -0.00000 -0.00000 -1.04510 D40 1.08475 -0.00000 -0.00000 -0.00000 -0.00000 1.08475 D41 -3.13485 0.00000 -0.00000 -0.00000 -0.00000 -3.13485 D42 3.12352 0.00000 -0.00000 -0.00000 -0.00000 3.12352 D43 -1.02981 -0.00000 -0.00000 -0.00000 -0.00000 -1.02981 D44 1.03377 0.00000 -0.00000 -0.00000 -0.00000 1.03377 D45 1.01712 -0.00000 -0.00000 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0.00003 -0.00000 0.00003 2.35690 D64 -0.81163 0.00000 0.00002 0.00000 0.00002 -0.81161 D65 -1.77672 0.00000 0.00003 -0.00000 0.00003 -1.77669 D66 1.33796 0.00000 0.00002 0.00000 0.00002 1.33799 D67 0.29652 0.00000 0.00003 -0.00000 0.00003 0.29655 D68 -2.87198 0.00000 0.00002 0.00000 0.00002 -2.87196 D69 -0.01273 -0.00000 -0.00000 0.00000 0.00000 -0.01273 D70 -3.13734 -0.00000 -0.00000 0.00000 -0.00000 -3.13734 D71 3.10125 0.00000 0.00000 0.00000 0.00001 3.10126 D72 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02335 D73 2.86510 0.00000 0.00004 0.00000 0.00005 2.86515 D74 -0.27922 0.00000 0.00004 0.00000 0.00005 -0.27918 D75 -0.29434 0.00000 0.00005 0.00000 0.00005 -0.29429 D76 2.84451 0.00000 0.00005 0.00000 0.00005 2.84456 D77 3.12709 0.00000 0.00000 0.00000 0.00000 3.12709 D78 -0.03517 0.00000 0.00000 -0.00000 0.00000 -0.03517 D79 -0.01180 -0.00000 0.00000 0.00000 0.00000 -0.01179 D80 3.10912 0.00000 0.00000 0.00000 0.00000 3.10913 D81 -3.13021 -0.00000 -0.00000 0.00000 -0.00000 -3.13021 D82 0.00397 0.00000 -0.00000 -0.00000 -0.00000 0.00397 D83 0.00871 -0.00000 -0.00000 0.00000 -0.00000 0.00871 D84 -3.14029 0.00000 -0.00000 -0.00000 -0.00000 -3.14029 D85 0.00637 0.00000 0.00000 -0.00000 -0.00000 0.00637 D86 3.13801 0.00000 0.00000 -0.00000 0.00000 3.13801 D87 -3.11479 0.00000 -0.00000 -0.00000 -0.00000 -3.11480 D88 0.01685 -0.00000 -0.00000 -0.00000 -0.00000 0.01685 D89 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D90 0.00228 -0.00000 -0.00000 0.00000 -0.00000 0.00228 D91 0.00906 -0.00000 -0.00000 0.00000 -0.00000 0.00906 D92 -3.12942 -0.00000 -0.00000 -0.00000 -0.00000 -3.12943 D93 3.13940 -0.00000 -0.00000 0.00000 0.00000 3.13940 D94 0.00067 -0.00000 -0.00000 0.00000 -0.00000 0.00066 D95 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00531 D96 3.13914 -0.00000 -0.00000 0.00000 0.00000 3.13914 D97 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D98 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13439 D99 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 -0.00000 0.00000 0.00000 -3.12636 D102 0.01108 -0.00000 -0.00000 0.00000 0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 -0.00000 0.00000 0.00000 -3.13836 D108 0.00075 -0.00000 -0.00000 0.00000 0.00000 0.00075 D109 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 -0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.781963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975967 6.687835 2 9 0 -2.023075 10.801307 2.789511 3 9 0 2.366683 9.389054 -0.064353 4 8 0 1.086727 8.436991 4.451644 5 7 0 1.114470 11.198076 5.101789 6 7 0 2.091491 10.926234 5.993002 7 7 0 2.730205 12.591041 4.598077 8 7 0 -0.482873 7.381289 6.490171 9 7 0 3.758080 4.204117 11.986491 10 6 0 3.034036 11.786232 5.648971 11 6 0 1.514398 12.187879 4.279504 12 6 0 -0.113716 10.439112 5.102063 13 6 0 -0.055712 9.197585 4.168441 14 6 0 -1.347735 8.334937 4.370521 15 6 0 -1.352040 7.106940 3.450612 16 6 0 -1.466693 7.890382 5.802419 17 6 0 -2.180346 7.281636 8.048481 18 6 0 -0.859629 7.036330 7.770414 19 6 0 2.978133 4.688861 11.273372 20 6 0 0.127339 6.443668 8.683990 21 6 0 -0.105080 6.381599 10.065754 22 6 0 0.823505 5.805747 10.917168 23 6 0 2.016632 5.283162 10.397746 24 6 0 2.264232 5.348880 9.020065 25 6 0 1.326469 5.924106 8.176598 26 6 0 0.056269 9.652056 2.717140 27 6 0 1.174314 9.306645 1.956446 28 6 0 1.280409 9.737408 0.642401 29 6 0 0.304998 10.513590 0.034951 30 6 0 -0.814913 10.866132 0.781476 31 6 0 -0.918333 10.434427 2.093901 32 1 0 3.973737 11.838090 6.182012 33 1 0 0.894725 12.578359 3.484233 34 1 0 0.938635 8.021951 5.322108 35 1 0 -2.212218 8.961758 4.133340 36 1 0 -2.730396 7.073634 8.954858 37 1 0 -1.012226 6.804158 10.485761 38 1 0 0.637307 5.764852 11.985029 39 1 0 3.188312 4.946599 8.618758 40 1 0 1.513931 5.969515 7.109687 41 1 0 1.956508 8.704830 2.401818 42 1 0 0.423447 10.832039 -0.994593 43 1 0 -1.610087 11.470832 0.359338 44 1 0 -0.937211 11.094419 4.812064 45 1 0 -0.271819 10.114798 6.132280 46 1 0 -0.462537 6.499242 3.630763 47 1 0 -2.238537 6.494185 3.634459 48 1 0 -1.357619 7.412361 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905122 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647762 4.245414 4.789461 0.000000 5 N 5.432451 3.917683 5.615125 2.836732 0.000000 6 N 5.892382 5.216092 6.255414 3.095427 1.350085 7 N 7.619852 5.391450 5.667727 4.469742 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364283 9 N 9.351798 12.709410 13.192513 9.045843 10.163821 10 C 7.179449 5.892450 6.231685 4.055000 2.080883 11 C 6.601093 4.081222 5.237261 3.779113 1.347518 12 C 4.085578 3.020717 5.826393 2.423344 1.443769 13 C 4.035298 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006437 5.880151 2.437950 3.846397 15 C 3.718247 3.812571 5.602851 2.952742 5.054449 16 C 1.739513 4.226187 7.166575 2.939953 4.253718 17 C 1.715735 6.330055 9.535972 4.994582 5.905701 18 C 2.544208 6.351225 8.793632 4.094433 5.323416 19 C 8.192199 11.590944 12.288600 8.010111 9.161417 20 C 3.984201 7.639253 9.498604 4.775617 6.034152 21 C 4.702320 8.726755 10.852349 6.096169 7.023297 22 C 6.076496 9.955775 11.653982 6.985394 7.936026 23 C 6.767348 10.230073 11.244394 6.794666 7.990448 24 C 6.296805 9.323614 9.942845 5.638566 7.133578 25 C 4.981337 8.001703 9.000066 4.499706 6.108532 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670732 28 C 7.592379 4.081050 1.341955 4.029755 4.695448 29 C 7.833950 3.618052 2.350530 4.942725 5.176545 30 C 6.917095 2.344368 3.608288 4.794485 4.743185 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954254 6.967477 6.899092 4.785027 3.122805 33 H 6.805585 3.486275 4.993074 4.257191 2.137746 34 H 4.132653 4.786501 5.737792 0.975652 3.188609 35 H 2.838791 2.285956 6.226520 3.355553 4.123817 36 H 2.450925 7.239292 10.615439 6.058721 6.829360 37 H 4.426880 8.731053 11.375572 6.594113 7.267497 38 H 6.775036 10.816703 12.700913 8.005885 8.782175 39 H 7.122248 9.768126 9.788100 5.827893 7.466650 40 H 4.922784 7.383803 7.992952 3.651868 5.615076 41 H 6.564186 4.514709 2.591989 2.242775 3.770298 42 H 8.867643 4.506202 2.593014 5.986459 6.146330 43 H 7.354620 2.554323 4.508660 5.764023 5.476171 44 H 4.164280 2.314247 6.132164 3.359784 2.074627 45 H 3.481082 3.835661 6.773969 2.735913 2.038921 46 H 4.215627 4.653037 5.478082 2.613223 5.170098 47 H 3.470092 4.394504 6.577958 3.936961 5.960059 48 H 4.611228 3.475398 4.884454 3.350823 5.266378 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158946 11.224334 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908424 0.000000 11 C 2.204736 1.319930 5.655037 11.321317 2.084722 12 C 2.427757 3.601762 3.378372 10.062868 3.467303 13 C 3.305712 4.411515 2.978561 10.030037 4.294137 14 C 4.601689 5.898797 2.479989 10.056640 5.722394 15 C 5.736608 6.932299 3.173269 10.363442 6.779840 16 C 4.681175 6.415651 1.303872 8.895480 5.954642 17 C 5.979689 8.013026 2.306442 7.761697 7.296493 18 C 5.196119 7.335219 1.378391 6.864399 6.497901 19 C 8.220296 10.347245 6.488970 1.162684 9.055920 20 C 5.585044 7.826864 2.462587 5.394847 6.797295 21 C 6.485826 8.745942 3.731877 4.832666 7.653240 22 C 7.216273 9.466078 4.877218 3.510043 8.270825 23 C 7.159025 9.356839 5.091051 2.592506 8.116396 24 C 6.348215 8.498235 4.251780 3.513082 7.307282 25 C 5.511319 7.695734 2.870738 4.835946 6.608268 26 C 4.061642 4.396077 4.436533 11.371205 4.692275 27 C 4.445005 4.492913 5.196915 11.546144 4.820961 28 C 5.540767 5.088468 6.546516 12.862524 5.686707 29 C 6.233796 5.569520 7.218165 13.948925 6.370596 30 C 5.967479 5.487223 6.696535 13.814741 6.273237 31 C 4.950141 4.922774 5.370145 12.591621 5.485173 32 H 2.100013 2.149920 6.310262 9.592499 1.081600 33 H 3.233526 2.147043 6.159787 12.272535 3.144870 34 H 3.195941 4.960900 1.948205 8.181633 4.320574 35 H 5.083249 6.149408 3.323126 10.952241 6.148006 36 H 6.845854 8.901768 3.349730 7.715261 8.146542 37 H 6.841744 9.064140 4.071613 5.636331 8.036656 38 H 8.041076 10.273468 5.836192 3.489286 9.063496 39 H 6.622209 8.649464 4.892463 3.495359 7.458151 40 H 5.113671 7.185549 2.522723 5.651199 6.186971 41 H 4.224862 4.530430 4.941352 10.740951 4.604358 42 H 7.184548 6.300252 8.291609 14.951845 7.201570 43 H 6.762873 6.169272 7.455340 14.724573 7.046104 44 H 3.255140 3.966813 4.099975 10.999746 4.117016 45 H 2.502611 4.183026 2.764905 9.243810 3.735767 46 H 5.630408 6.945453 2.992430 9.638433 6.652177 47 H 6.629852 7.923926 3.467622 10.533768 7.737186 48 H 6.094503 6.953721 4.181369 11.328563 6.997416 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481516 17 C 7.206077 4.787692 4.820751 3.915364 4.675148 18 C 6.660399 4.388098 4.276858 3.672042 4.348349 19 C 10.358184 8.983873 8.944991 8.925040 9.262455 20 C 7.370169 5.371395 5.292235 4.935459 5.478753 21 C 8.355614 6.411062 6.535329 6.147796 6.770608 22 C 9.234042 7.494124 7.604138 7.346405 7.885147 23 C 9.239061 7.691974 7.643400 7.547167 7.933270 24 C 8.355063 6.849514 6.613088 6.601598 6.869280 25 C 7.379534 5.649087 5.356437 5.239246 5.559537 26 C 3.316251 2.517183 1.524913 2.537657 2.999822 27 C 3.716687 3.582793 2.533334 3.623908 3.667929 28 C 4.391819 4.724887 3.809145 4.772101 4.662103 29 C 4.720394 5.084928 4.352897 5.125936 5.100763 30 C 4.405554 4.397896 3.851229 4.424036 4.641586 31 C 3.710745 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221417 6.623568 7.629432 33 H 1.081168 2.865433 3.577863 4.880653 5.914856 34 H 4.332838 2.645473 1.924004 2.496190 3.096278 35 H 4.931216 2.743120 2.169646 1.093842 2.155545 36 H 8.126051 5.746084 5.880042 4.951644 5.674301 37 H 8.595691 6.557775 6.822899 6.312845 7.049856 38 H 10.069741 8.353919 8.565219 8.278071 8.865380 39 H 8.606233 7.310146 6.957004 7.078423 7.210520 40 H 6.832129 5.163050 4.640598 4.613825 4.785013 41 H 3.981557 3.819015 2.722644 3.864018 3.820957 42 H 5.553789 6.132874 5.436723 6.177140 6.065359 43 H 5.064017 5.079076 4.700319 5.098261 5.354076 44 H 2.736724 1.091636 2.188440 2.824576 4.233866 45 H 3.304696 1.091569 2.178221 2.725673 4.171982 46 H 6.057205 4.220068 2.781306 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880576 4.242860 2.829182 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159896 3.762586 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763373 10.314054 6.775110 27 C 4.875677 7.243432 6.564562 10.553805 7.385976 28 C 6.130567 8.535670 7.917332 11.890653 8.766153 29 C 6.579041 8.991058 8.560670 12.937358 9.560424 30 C 5.872799 8.217201 7.969607 12.752480 9.104711 31 C 4.530559 6.854910 6.616139 11.508981 7.774886 32 H 6.732516 7.881480 6.995809 8.833157 7.081982 33 H 5.738241 7.638305 7.222409 11.280756 8.078415 34 H 2.456342 4.208233 3.193651 7.119451 3.801504 35 H 2.118838 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606811 2.938857 37 H 4.829091 2.744598 2.729524 4.584515 2.162162 38 H 6.867996 5.073087 4.649780 2.672765 3.408477 39 H 6.186009 5.882185 4.633841 2.675365 3.408082 40 H 3.779260 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791639 6.922745 42 H 7.643647 10.057947 9.637377 13.955932 10.631108 43 H 6.516695 8.774822 8.669028 13.644158 9.878809 44 H 3.395144 5.153357 5.022543 9.905028 6.144474 45 H 2.546480 3.916773 3.536378 8.150694 4.488625 46 H 2.767615 4.804086 4.193192 8.574682 5.087843 47 H 2.691683 4.484089 4.393339 9.424746 5.576530 48 H 3.436137 5.708153 5.405112 10.243404 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045126 9.089731 9.051076 7.944765 6.731769 27 C 8.715138 9.626728 9.389008 8.169856 7.082021 28 C 10.098545 11.010793 10.749376 9.508540 8.444378 29 C 10.856266 11.868247 11.733481 10.547279 9.401765 30 C 10.335024 11.446578 11.474312 10.382464 9.148605 31 C 8.979824 10.114777 10.203106 9.163146 7.898186 32 H 7.841779 8.290647 8.035531 7.286069 6.779500 33 H 9.094827 10.055937 10.113122 9.207951 8.153759 34 H 5.126625 6.019096 5.867294 4.751569 3.563634 35 H 6.803733 8.074425 8.405832 7.547952 6.172323 36 H 2.933478 4.253047 5.274656 5.284443 4.287804 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269429 9.066397 8.697487 7.426862 6.440300 42 H 11.933861 12.934980 12.771596 11.564900 10.440978 43 H 11.062543 12.226338 12.337341 11.291450 10.024924 44 H 7.106643 8.266950 8.584622 7.808183 6.570881 45 H 5.425569 6.531678 6.839292 6.122486 4.929064 46 H 6.445986 7.431456 7.308706 6.148429 4.918938 47 H 6.776863 7.930189 8.081775 7.112764 5.802180 48 H 7.834092 8.936223 8.936437 7.821887 6.540004 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665721 6.508008 7.280131 7.282970 33 H 3.139218 3.621659 4.036801 4.063077 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040596 4.998673 5.053845 4.100499 36 H 7.302252 8.319307 9.606205 10.030535 9.211747 37 H 8.342882 9.153831 10.523871 11.167560 10.521963 38 H 10.066863 10.649186 12.035364 12.863331 12.395628 39 H 8.171910 8.212953 9.498116 10.629517 10.606115 40 H 5.914420 6.148794 7.488480 8.494823 8.333464 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970036 4.038900 45 H 3.461929 4.492438 5.717570 6.137521 5.430520 46 H 3.323267 3.655698 4.738553 5.443708 5.226120 47 H 4.009957 4.730033 5.643925 5.965035 5.411112 48 H 2.667392 3.193277 3.931827 4.240542 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160086 0.000000 34 H 4.437306 4.951181 4.913305 0.000000 35 H 2.828817 7.122948 4.811886 3.496324 0.000000 36 H 7.851829 8.679523 8.565701 5.249569 5.203898 37 H 9.143904 8.289907 9.273579 5.652628 6.815311 38 H 11.048047 9.038307 10.897416 7.041293 8.943658 39 H 9.463326 7.351685 9.479855 5.038525 8.087410 40 H 7.142090 6.430506 7.563343 2.781888 5.629951 41 H 3.369128 5.308144 4.159715 3.167093 4.521333 42 H 3.390762 8.069718 4.830281 6.932728 6.061385 43 H 2.135737 8.075735 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575762 45 H 4.102273 4.582243 3.800278 2.549821 3.015031 46 H 4.249161 7.395451 6.230514 2.672560 3.062344 47 H 4.431903 8.581358 6.845223 3.908536 2.517636 48 H 3.069274 7.893234 5.738731 3.764926 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316979 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298281 4.957897 4.302202 0.000000 40 H 4.757946 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819074 10.110474 7.368309 5.462769 42 H 11.093417 12.250858 13.935304 11.606007 9.513814 43 H 9.719743 11.166008 13.144036 11.567553 9.251551 44 H 6.045243 7.113564 9.073853 8.325055 6.127953 45 H 4.822886 5.519179 7.348688 6.698161 4.618182 46 H 5.815419 6.883759 8.458295 6.373343 4.036081 47 H 5.374414 6.967084 8.861965 7.529207 5.141353 48 H 6.704215 8.114518 9.926688 8.087056 5.700453 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518985 0.000000 45 H 4.568347 7.196537 6.079198 1.773519 0.000000 46 H 3.496670 6.399376 6.061007 4.768274 4.400705 47 H 4.899465 6.879772 5.990691 4.923652 4.818291 48 H 3.557234 5.138040 4.550289 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823385377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000003 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000015 -0.000015 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3524 3354. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000151 -0.000000913 -0.000000720 2 9 -0.000000008 -0.000000189 -0.000000179 3 9 0.000000945 0.000001266 0.000000548 4 8 0.000000236 0.000000354 0.000000123 5 7 -0.000000528 0.000000213 0.000000539 6 7 -0.000000729 0.000000347 0.000000686 7 7 -0.000000762 0.000000741 0.000001065 8 7 0.000000126 -0.000000386 -0.000000248 9 7 -0.000000350 -0.000000061 0.000000078 10 6 -0.000000871 0.000000619 0.000001028 11 6 -0.000000683 0.000000417 0.000000784 12 6 -0.000000384 -0.000000012 0.000000197 13 6 0.000000121 0.000000090 0.000000040 14 6 0.000000272 -0.000000259 -0.000000391 15 6 0.000000796 -0.000000092 -0.000000548 16 6 0.000000096 -0.000000481 -0.000000404 17 6 -0.000000234 -0.000001050 -0.000000742 18 6 -0.000000138 -0.000000559 -0.000000494 19 6 -0.000000020 -0.000000343 0.000000255 20 6 -0.000000211 -0.000000507 -0.000000333 21 6 -0.000000441 -0.000000649 -0.000000430 22 6 -0.000000670 -0.000000572 -0.000000229 23 6 -0.000000322 -0.000000241 -0.000000142 24 6 0.000000065 -0.000000018 -0.000000230 25 6 -0.000000042 -0.000000185 -0.000000226 26 6 0.000000290 0.000000315 0.000000119 27 6 0.000000569 0.000000690 0.000000271 28 6 0.000000696 0.000000925 0.000000353 29 6 0.000000651 0.000000750 0.000000283 30 6 0.000000424 0.000000379 0.000000078 31 6 0.000000225 0.000000186 -0.000000027 32 1 -0.000000944 0.000000781 0.000001229 33 1 -0.000000577 0.000000418 0.000000664 34 1 0.000000114 0.000000138 0.000000052 35 1 0.000000132 -0.000000466 -0.000000502 36 1 -0.000000373 -0.000001244 -0.000000879 37 1 -0.000000595 -0.000001031 -0.000000524 38 1 -0.000000678 -0.000000843 -0.000000277 39 1 0.000000265 0.000000211 0.000000088 40 1 0.000000284 0.000000053 -0.000000101 41 1 0.000000599 0.000000814 0.000000368 42 1 0.000000786 0.000000924 0.000000350 43 1 0.000000352 0.000000239 0.000000008 44 1 -0.000000501 -0.000000227 0.000000108 45 1 -0.000000516 -0.000000242 0.000000091 46 1 0.000000896 0.000000048 -0.000000432 47 1 0.000000870 -0.000000367 -0.000000827 48 1 0.000000917 0.000000022 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000039 Search for a local minimum. Step number 208 out of a maximum of 270 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 208 DE= -5.46D-11 DEPred=-3.78D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.62551703D-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= 2.47670432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003537 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 -0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 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2.09758 A59 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 -0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 -0.00000 0.00000 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D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.660381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975983 6.687838 2 9 0 -2.023080 10.801296 2.789504 3 9 0 2.366694 9.389068 -0.064347 4 8 0 1.086733 8.437003 4.451648 5 7 0 1.114454 11.198088 5.101791 6 7 0 2.091474 10.926257 5.993008 7 7 0 2.730179 12.591066 4.598082 8 7 0 -0.482868 7.381281 6.490168 9 7 0 3.758067 4.204083 11.986486 10 6 0 3.034014 11.786262 5.648979 11 6 0 1.514377 12.187893 4.279505 12 6 0 -0.113726 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347728 8.334930 4.370518 15 6 0 -1.352017 7.106930 3.450614 16 6 0 -1.466687 7.890380 5.802417 17 6 0 -2.180337 7.281650 8.048485 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978123 4.688834 11.273368 20 6 0 0.127342 6.443663 8.683988 21 6 0 -0.105050 6.381651 10.065759 22 6 0 0.823530 5.805791 10.917173 23 6 0 2.016627 5.283142 10.397742 24 6 0 2.264201 5.348806 9.020054 25 6 0 1.326442 5.924040 8.176588 26 6 0 0.056272 9.652059 2.717140 27 6 0 1.174321 9.306654 1.956449 28 6 0 1.280416 9.737416 0.642404 29 6 0 0.305001 10.513591 0.034951 30 6 0 -0.814913 10.866127 0.781473 31 6 0 -0.918333 10.434423 2.093899 32 1 0 3.973712 11.838129 6.182023 33 1 0 0.894705 12.578366 3.484230 34 1 0 0.938640 8.021956 5.322109 35 1 0 -2.212215 8.961743 4.133331 36 1 0 -2.730385 7.073654 8.954864 37 1 0 -1.012171 6.804261 10.485770 38 1 0 0.637354 5.764939 11.985039 39 1 0 3.188257 4.946477 8.618741 40 1 0 1.513883 5.969408 7.109671 41 1 0 1.956517 8.704845 2.401825 42 1 0 0.423451 10.832040 -0.994593 43 1 0 -1.610090 11.470821 0.359332 44 1 0 -0.937226 11.094415 4.812063 45 1 0 -0.271827 10.114800 6.132279 46 1 0 -0.462511 6.499239 3.630772 47 1 0 -2.238512 6.494170 3.634455 48 1 0 -1.357590 7.412348 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905112 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647758 4.245415 4.789462 0.000000 5 N 5.432430 3.917682 5.615126 2.836732 0.000000 6 N 5.892362 5.216091 6.255418 3.095430 1.350085 7 N 7.619831 5.391447 5.667729 4.469743 2.191958 8 N 2.556676 5.269124 7.423805 2.780963 4.364292 9 N 9.351797 12.709420 13.192519 9.045850 10.163849 10 C 7.179429 5.892449 6.231689 4.055002 2.080882 11 C 6.601072 4.081220 5.237262 3.779113 1.347518 12 C 4.085558 3.020717 5.826394 2.423343 1.443769 13 C 4.035290 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880151 2.437950 3.846398 15 C 3.718261 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253716 17 C 1.715735 6.330049 9.535971 4.994579 5.905687 18 C 2.544208 6.351224 8.793631 4.094433 5.323415 19 C 8.192198 11.590952 12.288606 8.010118 9.161442 20 C 3.984200 7.639255 9.498604 4.775619 6.034160 21 C 4.702320 8.726740 10.852333 6.096151 7.023265 22 C 6.076496 9.955765 11.653970 6.985382 7.936005 23 C 6.767347 10.230080 11.244398 6.794672 7.990469 24 C 6.296802 9.323635 9.942865 5.638592 7.133639 25 C 4.981334 8.001725 9.000086 4.499735 6.108593 26 C 5.261454 2.376907 3.625450 2.355150 3.032576 27 C 6.423560 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833945 3.618052 2.350530 4.942726 5.176545 30 C 6.917089 2.344368 3.608288 4.794485 4.743185 31 C 5.596689 1.356071 4.067210 3.683607 3.709828 32 H 7.954234 6.967476 6.899097 4.785029 3.122804 33 H 6.805565 3.486271 4.993072 4.257189 2.137746 34 H 4.132649 4.786502 5.737791 0.975652 3.188615 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058718 6.829343 37 H 4.426882 8.731021 11.375541 6.594078 7.267427 38 H 6.775038 10.816684 12.700891 8.005863 8.782132 39 H 7.122245 9.768160 9.788136 5.827936 7.466743 40 H 4.922779 7.383840 7.992990 3.651926 5.615178 41 H 6.564183 4.514709 2.591989 2.242775 3.770299 42 H 8.867639 4.506202 2.593014 5.986459 6.146330 43 H 7.354613 2.554323 4.508660 5.764023 5.476170 44 H 4.164256 2.314247 6.132167 3.359784 2.074628 45 H 3.481060 3.835663 6.773970 2.735912 2.038921 46 H 4.215638 4.653043 5.478086 2.613221 5.170097 47 H 3.470115 4.394507 6.577955 3.936960 5.960059 48 H 4.611241 3.475405 4.884449 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409225 6.406678 0.000000 9 N 9.158981 11.224373 7.634765 0.000000 10 C 1.321493 1.358091 5.699115 9.908465 0.000000 11 C 2.204736 1.319930 5.655045 11.321348 2.084722 12 C 2.427756 3.601762 3.378379 10.062886 3.467303 13 C 3.305714 4.411515 2.978565 10.030045 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932298 3.173260 10.363426 6.779840 16 C 4.681174 6.415650 1.303872 8.895480 5.954641 17 C 5.979675 8.013011 2.306443 7.761695 7.296479 18 C 5.196120 7.335219 1.378391 6.864398 6.497901 19 C 8.220328 10.347280 6.488971 1.162684 9.055957 20 C 5.585054 7.826874 2.462587 5.394847 6.797306 21 C 6.485790 8.745906 3.731871 4.832667 7.653201 22 C 7.216249 9.466054 4.877214 3.510044 8.270800 23 C 7.159052 9.356867 5.091051 2.592507 8.116427 24 C 6.348291 8.498312 4.251784 3.513082 7.307365 25 C 5.511395 7.695805 2.870744 4.835946 6.608347 26 C 4.061643 4.396077 4.436535 11.371214 4.692276 27 C 4.445008 4.492914 5.196916 11.546151 4.820964 28 C 5.540769 5.088469 6.546517 12.862531 5.686709 29 C 6.233797 5.569520 7.218166 13.948933 6.370597 30 C 5.967479 5.487222 6.696536 13.814749 6.273237 31 C 4.950142 4.922773 5.370148 12.591630 5.485172 32 H 2.100013 2.149920 6.310274 9.592547 1.081600 33 H 3.233526 2.147043 6.159793 12.272563 3.144870 34 H 3.195950 4.960907 1.948207 8.181640 4.320582 35 H 5.083252 6.149410 3.323128 10.952243 6.148009 36 H 6.845836 8.901750 3.349730 7.715256 8.146523 37 H 6.841664 9.064059 4.071603 5.636333 8.036572 38 H 8.041026 10.273415 5.836186 3.489287 9.063441 39 H 6.622324 8.649583 4.892470 3.495359 7.458280 40 H 5.113795 7.185667 2.522734 5.651200 6.187100 41 H 4.224866 4.530432 4.941353 10.740957 4.604361 42 H 7.184550 6.300252 8.291610 14.951852 7.201571 43 H 6.762872 6.169270 7.455342 14.724582 7.046104 44 H 3.255139 3.966814 4.099980 10.999763 4.117016 45 H 2.502609 4.183025 2.764914 9.243828 3.735766 46 H 5.630408 6.945453 2.992416 9.638411 6.652177 47 H 6.629853 7.923926 3.467613 10.533749 7.737187 48 H 6.094501 6.953719 4.181360 11.328546 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969351 2.523792 1.504031 2.481516 17 C 7.206063 4.787678 4.820746 3.915364 4.675154 18 C 6.660398 4.388096 4.276857 3.672041 4.348345 19 C 10.358213 8.983889 8.944998 8.925040 9.262440 20 C 7.370177 5.371400 5.292237 4.935458 5.478744 21 C 8.355581 6.411035 6.535312 6.147790 6.770606 22 C 9.234020 7.494107 7.604126 7.346399 7.885143 23 C 9.239083 7.691987 7.643406 7.547166 7.933256 24 C 8.355127 6.849557 6.613112 6.601601 6.869258 25 C 7.379596 5.649132 5.356464 5.239250 5.559515 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623908 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662103 29 C 4.720393 5.084929 4.352898 5.125936 5.100765 30 C 4.405552 4.397897 3.851229 4.424036 4.641589 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577861 4.880651 5.914854 34 H 4.332843 2.645477 1.924004 2.496188 3.096269 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126034 5.746069 5.880036 4.951644 5.674308 37 H 8.595619 6.557718 6.822864 6.312832 7.049861 38 H 10.069695 8.353885 8.565198 8.278063 8.865380 39 H 8.606332 7.310211 6.957043 7.078430 7.210492 40 H 6.832232 5.163127 4.640647 4.613834 4.784981 41 H 3.981557 3.819016 2.722644 3.864017 3.820954 42 H 5.553788 6.132875 5.436723 6.177140 6.065360 43 H 5.064015 5.079077 4.700319 5.098261 5.354080 44 H 2.736726 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220067 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722966 3.030876 2.503318 3.718858 1.402549 22 C 5.979242 4.408032 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454114 2.424421 25 C 4.159898 3.762580 2.486172 3.720730 1.401893 26 C 3.865469 6.248559 5.763372 10.314061 6.775111 27 C 4.875677 7.243429 6.564561 10.553812 7.385977 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991055 8.560669 12.937364 9.560424 30 C 5.872798 8.217197 7.969605 12.752488 9.104712 31 C 4.530558 6.854905 6.616138 11.508989 7.774888 32 H 6.732516 7.881465 6.995810 8.833200 7.081995 33 H 5.738238 7.638292 7.222407 11.280781 8.078422 34 H 2.456341 4.208230 3.193650 7.119458 3.801506 35 H 2.118839 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829083 2.744608 2.729523 4.584516 2.162161 38 H 6.867992 5.073091 4.649780 2.672766 3.408477 39 H 6.186013 5.882178 4.633841 2.675365 3.408082 40 H 3.779265 4.031204 2.684853 4.595677 2.150788 41 H 4.893435 7.143096 6.287791 9.791645 6.922745 42 H 7.643647 10.057944 9.637376 13.955938 10.631109 43 H 6.516694 8.774817 8.669027 13.644165 9.878810 44 H 3.395139 5.153341 5.022539 9.905044 6.144477 45 H 2.546477 3.916758 3.536376 8.150711 4.488630 46 H 2.767613 4.804090 4.193184 8.574661 5.087829 47 H 2.691686 4.484102 4.393338 9.424728 5.576522 48 H 3.436137 5.708159 5.405108 10.243388 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045110 9.089719 9.051081 7.944788 6.731792 27 C 8.715122 9.626716 9.389012 8.169878 7.082044 28 C 10.098529 11.010780 10.749380 9.508561 8.444399 29 C 10.856251 11.868235 11.733486 10.547300 9.401785 30 C 10.335009 11.446567 11.474318 10.382485 9.148626 31 C 8.979808 10.114766 10.203112 9.163168 7.898207 32 H 7.841739 8.290621 8.035566 7.286162 6.779585 33 H 9.094796 10.055917 10.113142 9.208007 8.153813 34 H 5.126608 6.019084 5.867300 4.751593 3.563663 35 H 6.803729 8.074422 8.405834 7.547958 6.172330 36 H 2.933486 4.253051 5.274651 5.284433 4.287793 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407482 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873039 3.396340 2.144222 1.084207 41 H 8.269413 9.066384 8.697491 7.426885 6.440323 42 H 11.933846 12.934968 12.771600 11.564920 10.440997 43 H 11.062529 12.226327 12.337347 11.291471 10.024944 44 H 7.106616 8.266932 8.584634 7.808222 6.570920 45 H 5.425540 6.531659 6.839306 6.122530 4.929111 46 H 6.445980 7.431447 7.308686 6.148399 4.918907 47 H 6.776872 7.930191 8.081759 7.112732 5.802147 48 H 7.834088 8.936216 8.936423 7.821866 6.539984 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665724 6.508011 7.280133 7.282970 33 H 3.139215 3.621657 4.036799 4.063074 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302248 8.319304 9.606203 10.030532 9.211743 37 H 8.342849 9.153799 10.523840 11.167528 10.521932 38 H 10.066842 10.649164 12.035342 12.863310 12.395608 39 H 8.171948 8.212991 9.498153 10.629552 10.606149 40 H 5.914463 6.148838 7.488520 8.494860 8.333501 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738558 5.443715 5.226127 47 H 4.009957 4.730031 5.643923 5.965034 5.411113 48 H 2.667391 3.193272 3.931824 4.240543 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951191 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851824 8.679504 8.565685 5.249565 5.203899 37 H 9.143872 8.289819 9.273512 5.652596 6.815300 38 H 11.048027 9.038247 10.897374 7.041274 8.943652 39 H 9.463361 7.351830 9.479943 5.038565 8.087420 40 H 7.142129 6.430643 7.563433 2.781948 5.629962 41 H 3.369128 5.308149 4.159713 3.167092 4.521331 42 H 3.390762 8.069720 4.830279 6.932728 6.061382 43 H 2.135737 8.075735 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705775 3.635797 2.575765 45 H 4.102274 4.582242 3.800278 2.549825 3.015036 46 H 4.249168 7.395452 6.230513 2.672548 3.062344 47 H 4.431904 8.581359 6.845221 3.908529 2.517634 48 H 3.069278 7.893232 5.738728 3.764915 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.715545 2.459457 0.000000 39 H 6.298268 4.957898 4.302202 0.000000 40 H 4.757931 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819042 10.110452 7.368349 5.462816 42 H 11.093414 12.250827 13.935283 11.606042 9.513849 43 H 9.719738 11.165977 13.144016 11.567586 9.251585 44 H 6.045224 7.113508 9.073819 8.325115 6.128020 45 H 4.822868 5.519118 7.348653 6.698227 4.618261 46 H 5.815424 6.883761 8.458290 6.373305 4.036036 47 H 5.374429 6.967107 8.861977 7.529162 5.141300 48 H 6.704223 8.114520 9.926685 8.087029 5.700425 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768275 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818292 48 H 3.557226 5.138041 4.550295 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819656026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2436 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2954 2778. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000277 -0.000000957 -0.000000714 2 9 -0.000000004 -0.000000191 -0.000000142 3 9 0.000000949 0.000001265 0.000000556 4 8 0.000000244 0.000000308 0.000000204 5 7 -0.000000509 0.000000220 0.000000667 6 7 -0.000000799 0.000000399 0.000000573 7 7 -0.000000698 0.000000768 0.000001065 8 7 -0.000000007 -0.000000319 -0.000000279 9 7 -0.000000296 -0.000000093 0.000000129 10 6 -0.000000809 0.000000578 0.000001080 11 6 -0.000000829 0.000000328 0.000000739 12 6 -0.000000268 0.000000036 0.000000164 13 6 0.000000035 0.000000047 0.000000022 14 6 0.000000326 -0.000000149 -0.000000495 15 6 0.000000759 -0.000000170 -0.000000563 16 6 0.000000280 -0.000000606 -0.000000411 17 6 -0.000000134 -0.000001019 -0.000000676 18 6 -0.000000111 -0.000000592 -0.000000539 19 6 -0.000000412 -0.000000095 -0.000000105 20 6 -0.000000206 -0.000000488 -0.000000342 21 6 -0.000000393 -0.000000796 -0.000000413 22 6 -0.000000456 -0.000000674 -0.000000312 23 6 -0.000000202 -0.000000306 -0.000000069 24 6 0.000000043 -0.000000035 0.000000070 25 6 0.000000008 -0.000000091 -0.000000151 26 6 0.000000299 0.000000306 0.000000091 27 6 0.000000530 0.000000691 0.000000310 28 6 0.000000705 0.000000924 0.000000326 29 6 0.000000667 0.000000736 0.000000286 30 6 0.000000400 0.000000376 0.000000103 31 6 0.000000251 0.000000165 -0.000000032 32 1 -0.000000938 0.000000787 0.000001233 33 1 -0.000000563 0.000000446 0.000000681 34 1 0.000000166 0.000000174 0.000000023 35 1 0.000000150 -0.000000420 -0.000000465 36 1 -0.000000398 -0.000001217 -0.000000857 37 1 -0.000000640 -0.000001069 -0.000000526 38 1 -0.000000699 -0.000000866 -0.000000358 39 1 0.000000199 0.000000285 0.000000100 40 1 0.000000294 0.000000068 -0.000000087 41 1 0.000000595 0.000000823 0.000000364 42 1 0.000000793 0.000000932 0.000000340 43 1 0.000000354 0.000000247 0.000000013 44 1 -0.000000503 -0.000000222 0.000000090 45 1 -0.000000544 -0.000000261 0.000000073 46 1 0.000000872 0.000000074 -0.000000445 47 1 0.000000865 -0.000000370 -0.000000817 48 1 0.000000909 0.000000027 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000043 Search for a local minimum. Step number 209 out of a maximum of 270 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 209 DE= 1.82D-11 DEPred=-1.66D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.16035008D-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= 2.47670437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004270 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09758 A59 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 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0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.252761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975960 6.687833 2 9 0 -2.023073 10.801313 2.789514 3 9 0 2.366676 9.389049 -0.064357 4 8 0 1.086726 8.436991 4.451642 5 7 0 1.114474 11.198074 5.101789 6 7 0 2.091496 10.926230 5.993000 7 7 0 2.730212 12.591035 4.598074 8 7 0 -0.482872 7.381292 6.490173 9 7 0 3.758082 4.204126 11.986495 10 6 0 3.034043 11.786225 5.648968 11 6 0 1.514403 12.187876 4.279503 12 6 0 -0.113713 10.439112 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352042 7.106942 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180349 7.281627 8.048478 18 6 0 -0.859630 7.036328 7.770413 19 6 0 2.978134 4.688868 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105086 6.381589 10.065753 22 6 0 0.823498 5.805739 10.917168 23 6 0 2.016632 5.283166 10.397748 24 6 0 2.264238 5.348895 9.020069 25 6 0 1.326474 5.924117 8.176601 26 6 0 0.056268 9.652057 2.717139 27 6 0 1.174311 9.306643 1.956444 28 6 0 1.280404 9.737406 0.642399 29 6 0 0.304994 10.513590 0.034950 30 6 0 -0.814915 10.866135 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973745 11.838081 6.182007 33 1 0 0.894731 12.578358 3.484233 34 1 0 0.938635 8.021951 5.322106 35 1 0 -2.212218 8.961760 4.133341 36 1 0 -2.730401 7.073621 8.954852 37 1 0 -1.012238 6.804139 10.485759 38 1 0 0.637296 5.764836 11.985028 39 1 0 3.188323 4.946623 8.618764 40 1 0 1.513941 5.969534 7.109691 41 1 0 1.956504 8.704826 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470837 0.359340 44 1 0 -0.937207 11.094421 4.812066 45 1 0 -0.271816 10.114799 6.132280 46 1 0 -0.462539 6.499244 3.630764 47 1 0 -2.238539 6.494188 3.634459 48 1 0 -1.357619 7.412363 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432458 3.917683 5.615127 2.836731 0.000000 6 N 5.892390 5.216091 6.255416 3.095426 1.350085 7 N 7.619860 5.391449 5.667728 4.469740 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364281 9 N 9.351798 12.709409 13.192516 9.045844 10.163816 10 C 7.179457 5.892449 6.231687 4.054997 2.080883 11 C 6.601101 4.081221 5.237263 3.779112 1.347518 12 C 4.085586 3.020717 5.826394 2.423344 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437949 3.846397 15 C 3.718243 3.812573 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994584 5.905709 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590943 12.288603 8.010112 9.161412 20 C 3.984201 7.639254 9.498605 4.775619 6.034152 21 C 4.702319 8.726757 10.852353 6.096174 7.023304 22 C 6.076496 9.955776 11.653987 6.985399 7.936030 23 C 6.767349 10.230073 11.244397 6.794668 7.990445 24 C 6.296806 9.323611 9.942844 5.638563 7.133567 25 C 4.981338 8.001701 9.000065 4.499703 6.108522 26 C 5.261462 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917097 2.344368 3.608288 4.794485 4.743186 31 C 5.596699 1.356071 4.067210 3.683607 3.709829 32 H 7.954262 6.967476 6.899094 4.785024 3.122804 33 H 6.805593 3.486274 4.993076 4.257190 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058724 6.829369 37 H 4.426879 8.731058 11.375578 6.594120 7.267510 38 H 6.775035 10.816706 12.700919 8.005891 8.782184 39 H 7.122249 9.768121 9.788097 5.827888 7.466633 40 H 4.922785 7.383799 7.992947 3.651859 5.615058 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354621 2.554323 4.508660 5.764023 5.476172 44 H 4.164289 2.314246 6.132165 3.359784 2.074627 45 H 3.481090 3.835660 6.773970 2.735913 2.038921 46 H 4.215622 4.653039 5.478079 2.613222 5.170096 47 H 3.470086 4.394506 6.577953 3.936960 5.960058 48 H 4.611225 3.475401 4.884449 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406666 0.000000 9 N 9.158939 11.224327 7.634765 0.000000 10 C 1.321493 1.358091 5.699101 9.908415 0.000000 11 C 2.204736 1.319930 5.655035 11.321311 2.084722 12 C 2.427756 3.601762 3.378371 10.062865 3.467303 13 C 3.305711 4.411514 2.978561 10.030037 4.294135 14 C 4.601689 5.898796 2.479990 10.056641 5.722393 15 C 5.736606 6.932297 3.173271 10.363444 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979697 8.013034 2.306442 7.761697 7.296502 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220290 10.347239 6.488971 1.162684 9.055913 20 C 5.585044 7.826864 2.462587 5.394848 6.797295 21 C 6.485835 8.745950 3.731877 4.832666 7.653248 22 C 7.216278 9.466084 4.877218 3.510043 8.270831 23 C 7.159021 9.356835 5.091051 2.592507 8.116391 24 C 6.348201 8.498222 4.251780 3.513082 7.307266 25 C 5.511307 7.695722 2.870738 4.835946 6.608255 26 C 4.061642 4.396076 4.436533 11.371206 4.692274 27 C 4.445006 4.492914 5.196915 11.546146 4.820961 28 C 5.540768 5.088469 6.546516 12.862526 5.686708 29 C 6.233797 5.569521 7.218166 13.948927 6.370597 30 C 5.967479 5.487223 6.696535 13.814741 6.273238 31 C 4.950141 4.922774 5.370146 12.591621 5.485172 32 H 2.100013 2.149920 6.310259 9.592489 1.081600 33 H 3.233526 2.147043 6.159786 12.272530 3.144870 34 H 3.195939 4.960898 1.948206 8.181634 4.320571 35 H 5.083250 6.149409 3.323127 10.952241 6.148007 36 H 6.845864 8.901779 3.349730 7.715262 8.146553 37 H 6.841760 9.064156 4.071614 5.636331 8.036673 38 H 8.041087 10.273479 5.836192 3.489287 9.063507 39 H 6.622187 8.649442 4.892462 3.495360 7.458126 40 H 5.113649 7.185528 2.522723 5.651199 6.186947 41 H 4.224863 4.530430 4.941353 10.740953 4.604358 42 H 7.184549 6.300254 8.291610 14.951847 7.201571 43 H 6.762873 6.169272 7.455340 14.724573 7.046105 44 H 3.255140 3.966814 4.099974 10.999742 4.117017 45 H 2.502611 4.183026 2.764903 9.243806 3.735768 46 H 5.630405 6.945450 2.992431 9.638436 6.652173 47 H 6.629850 7.923925 3.467624 10.533772 7.737184 48 H 6.094500 6.953718 4.181370 11.328565 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206084 4.787698 4.820754 3.915364 4.675144 18 C 6.660401 4.388100 4.276859 3.672043 4.348348 19 C 10.358180 8.983870 8.944991 8.925041 9.262457 20 C 7.370169 5.371395 5.292236 4.935459 5.478753 21 C 8.355621 6.411067 6.535332 6.147797 6.770607 22 C 9.234047 7.494128 7.604141 7.346406 7.885147 23 C 9.239057 7.691972 7.643400 7.547168 7.933272 24 C 8.355052 6.849506 6.613085 6.601598 6.869283 25 C 7.379524 5.649080 5.356434 5.239246 5.559540 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772100 4.662100 29 C 4.720396 5.084928 4.352898 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332836 2.645473 1.924004 2.496190 3.096276 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126061 5.746092 5.880044 4.951643 5.674296 37 H 8.595706 6.557786 6.822905 6.312846 7.049853 38 H 10.069750 8.353925 8.565224 8.278072 8.865379 39 H 8.606215 7.310134 6.956998 7.078423 7.210525 40 H 6.832111 5.163038 4.640591 4.613825 4.785019 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553791 6.132875 5.436723 6.177139 6.065357 43 H 5.064017 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875677 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104711 31 C 4.530559 6.854912 6.616141 11.508982 7.774887 32 H 6.732516 7.881488 6.995811 8.833148 7.081981 33 H 5.738242 7.638312 7.222411 11.280752 8.078416 34 H 2.456342 4.208235 3.193652 7.119452 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829091 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395145 5.153364 5.022545 9.905025 6.144474 45 H 2.546481 3.916781 3.536381 8.150690 4.488625 46 H 2.767613 4.804081 4.193189 8.574684 5.087842 47 H 2.691683 4.484084 4.393338 9.424749 5.576530 48 H 3.436137 5.708150 5.405111 10.243406 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051076 7.944763 6.731767 27 C 8.715142 9.626732 9.389009 8.169854 7.082019 28 C 10.098549 11.010797 10.749378 9.508539 8.444377 29 C 10.856270 11.868250 11.733482 10.547278 9.401763 30 C 10.335027 11.446581 11.474313 10.382462 9.148603 31 C 8.979827 10.114779 10.203107 9.163144 7.898183 32 H 7.841788 8.290654 8.035525 7.286051 6.779485 33 H 9.094833 10.055942 10.113119 9.207941 8.153750 34 H 5.126629 6.019100 5.867295 4.751566 3.563631 35 H 6.803734 8.074425 8.405833 7.547951 6.172323 36 H 2.933476 4.253046 5.274656 5.284444 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697489 7.426861 6.440298 42 H 11.933865 12.934984 12.771597 11.564899 10.440976 43 H 11.062546 12.226340 12.337342 11.291448 10.024922 44 H 7.106647 8.266952 8.584619 7.808176 6.570874 45 H 5.425575 6.531681 6.839289 6.122478 4.929056 46 H 6.445983 7.431455 7.308708 6.148433 4.918940 47 H 6.776861 7.930188 8.081778 7.112770 5.802185 48 H 7.834091 8.936223 8.936439 7.821890 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342888 9.153837 10.523877 11.167565 10.521969 38 H 10.066868 10.649191 12.035370 12.863337 12.395632 39 H 8.171906 8.212949 9.498113 10.629513 10.606111 40 H 5.914414 6.148789 7.488475 8.494819 8.333460 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655697 4.738551 5.443708 5.226121 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951178 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851831 8.679534 8.565710 5.249571 5.203898 37 H 9.143909 8.289926 9.273592 5.652634 6.815313 38 H 11.048051 9.038320 10.897425 7.041299 8.943659 39 H 9.463322 7.351656 9.479839 5.038520 8.087409 40 H 7.142086 6.430480 7.563328 2.781879 5.629950 41 H 3.369128 5.308144 4.159716 3.167093 4.521332 42 H 3.390762 8.069719 4.830283 6.932729 6.061384 43 H 2.135737 8.075736 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575764 45 H 4.102273 4.582243 3.800278 2.549820 3.015032 46 H 4.249163 7.395447 6.230513 2.672558 3.062344 47 H 4.431903 8.581355 6.845223 3.908535 2.517635 48 H 3.069274 7.893230 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819081 10.110480 7.368305 5.462763 42 H 11.093418 12.250863 13.935310 11.606004 9.513810 43 H 9.719745 11.166013 13.144040 11.567549 9.251547 44 H 6.045250 7.113574 9.073858 8.325044 6.127942 45 H 4.822895 5.519191 7.348694 6.698149 4.618168 46 H 5.815413 6.883755 8.458293 6.373348 4.036087 47 H 5.374407 6.967079 8.861962 7.529215 5.141362 48 H 6.704211 8.114516 9.926687 8.087060 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496667 6.399376 6.061008 4.768274 4.400704 47 H 4.899461 6.879769 5.990691 4.923653 4.818291 48 H 3.557228 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822635723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000018 -0.000016 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000000956 -0.000000831 2 9 0.000000002 -0.000000201 -0.000000187 3 9 0.000000933 0.000001280 0.000000546 4 8 0.000000197 0.000000332 0.000000133 5 7 -0.000000549 0.000000265 0.000000453 6 7 -0.000000638 0.000000368 0.000000763 7 7 -0.000000899 0.000000736 0.000000991 8 7 0.000000010 -0.000000378 -0.000000241 9 7 -0.000000307 -0.000000103 0.000000119 10 6 -0.000000871 0.000000532 0.000001089 11 6 -0.000000574 0.000000521 0.000000780 12 6 -0.000000490 -0.000000149 0.000000202 13 6 0.000000198 0.000000198 0.000000003 14 6 0.000000242 -0.000000334 -0.000000309 15 6 0.000000827 -0.000000138 -0.000000541 16 6 0.000000005 -0.000000429 -0.000000532 17 6 -0.000000189 -0.000000982 -0.000000682 18 6 -0.000000084 -0.000000618 -0.000000498 19 6 -0.000000222 -0.000000204 0.000000073 20 6 -0.000000145 -0.000000512 -0.000000345 21 6 -0.000000449 -0.000000727 -0.000000441 22 6 -0.000000493 -0.000000617 -0.000000245 23 6 -0.000000291 -0.000000258 -0.000000147 24 6 -0.000000018 -0.000000021 -0.000000172 25 6 0.000000068 -0.000000178 -0.000000101 26 6 0.000000308 0.000000307 0.000000113 27 6 0.000000547 0.000000705 0.000000264 28 6 0.000000722 0.000000885 0.000000406 29 6 0.000000643 0.000000768 0.000000267 30 6 0.000000425 0.000000376 0.000000062 31 6 0.000000249 0.000000160 0.000000046 32 1 -0.000000952 0.000000800 0.000001218 33 1 -0.000000558 0.000000388 0.000000705 34 1 0.000000148 0.000000171 0.000000056 35 1 0.000000162 -0.000000445 -0.000000475 36 1 -0.000000375 -0.000001255 -0.000000829 37 1 -0.000000640 -0.000001002 -0.000000513 38 1 -0.000000690 -0.000000837 -0.000000303 39 1 0.000000204 0.000000235 0.000000110 40 1 0.000000264 0.000000045 -0.000000101 41 1 0.000000591 0.000000831 0.000000363 42 1 0.000000787 0.000000926 0.000000347 43 1 0.000000346 0.000000244 0.000000002 44 1 -0.000000465 -0.000000220 0.000000094 45 1 -0.000000515 -0.000000223 0.000000094 46 1 0.000000842 0.000000072 -0.000000465 47 1 0.000000860 -0.000000375 -0.000000826 48 1 0.000000910 0.000000015 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000031 Search for a local minimum. Step number 210 out of a maximum of 270 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 210 DE= -4.82D-11 DEPred=-2.25D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.45525141D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003372 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D12 -3.10876 -0.00000 0.00000 -0.00000 -0.00000 -3.10876 D13 0.04087 -0.00000 0.00000 -0.00000 -0.00000 0.04086 D14 -1.58455 -0.00000 0.00000 -0.00000 -0.00000 -1.58456 D15 2.55182 -0.00000 0.00000 -0.00000 -0.00000 2.55182 D16 0.51111 0.00000 0.00000 -0.00000 -0.00000 0.51111 D17 1.51615 -0.00000 0.00000 -0.00000 -0.00000 1.51614 D18 -0.63066 0.00000 0.00000 -0.00000 -0.00000 -0.63066 D19 -2.67137 0.00000 0.00000 -0.00000 -0.00000 -2.67137 D20 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D21 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D24 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D25 3.13702 0.00000 0.00000 0.00000 0.00000 3.13702 D26 -0.00730 -0.00000 0.00000 -0.00000 -0.00000 -0.00730 D27 -3.12415 -0.00000 0.00000 -0.00001 -0.00001 -3.12415 D28 0.01307 -0.00000 0.00000 0.00000 0.00000 0.01307 D29 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D30 0.89589 0.00000 0.00000 0.00000 0.00000 0.89589 D31 3.01360 0.00000 0.00000 0.00000 0.00000 3.01360 D32 -1.15598 0.00000 0.00000 0.00000 0.00000 -1.15598 D33 3.02967 0.00000 0.00000 0.00000 0.00000 3.02967 D34 -1.13581 -0.00000 0.00000 0.00000 0.00000 -1.13580 D35 0.97779 0.00000 0.00000 0.00000 0.00000 0.97780 D36 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16599 D37 0.95171 -0.00000 0.00000 0.00000 0.00000 0.95172 D38 3.06531 0.00000 0.00000 0.00000 0.00000 3.06532 D39 -1.04510 -0.00000 0.00000 0.00000 0.00000 -1.04510 D40 1.08475 0.00000 0.00000 0.00000 0.00000 1.08475 D41 -3.13485 -0.00000 0.00000 0.00000 0.00000 -3.13485 D42 3.12352 -0.00000 0.00000 0.00000 0.00000 3.12352 D43 -1.02981 0.00000 0.00000 0.00000 0.00000 -1.02981 D44 1.03377 -0.00000 0.00000 0.00000 0.00000 1.03377 D45 1.01711 -0.00000 0.00000 0.00000 0.00000 1.01711 D46 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D47 -1.07264 -0.00000 0.00000 0.00000 0.00000 -1.07264 D48 -0.01903 -0.00000 0.00000 -0.00000 -0.00000 -0.01903 D49 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D50 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 D51 -1.06024 0.00000 0.00000 -0.00000 -0.00000 -1.06024 D52 -2.11539 -0.00000 0.00000 -0.00000 -0.00000 -2.11539 D53 1.04313 -0.00000 0.00000 -0.00000 -0.00000 1.04313 D54 1.00317 -0.00000 0.00000 0.00000 0.00000 1.00317 D55 3.09953 -0.00000 0.00000 0.00000 0.00000 3.09953 D56 -1.09086 -0.00000 0.00000 0.00000 0.00000 -1.09086 D57 -1.13697 0.00000 0.00000 0.00000 0.00000 -1.13697 D58 0.95939 0.00000 0.00000 0.00000 0.00000 0.95939 D59 3.05219 0.00000 0.00000 0.00000 0.00000 3.05219 D60 3.08157 -0.00000 0.00000 0.00000 0.00000 3.08157 D61 -1.10526 -0.00000 0.00000 0.00000 0.00000 -1.10526 D62 0.98754 -0.00000 0.00000 0.00000 0.00000 0.98754 D63 2.35690 -0.00000 0.00000 -0.00002 -0.00002 2.35688 D64 -0.81161 -0.00000 0.00000 -0.00002 -0.00002 -0.81163 D65 -1.77668 -0.00000 0.00000 -0.00002 -0.00002 -1.77671 D66 1.33799 -0.00000 0.00000 -0.00002 -0.00002 1.33797 D67 0.29655 -0.00000 0.00000 -0.00002 -0.00002 0.29653 D68 -2.87196 -0.00000 0.00000 -0.00002 -0.00002 -2.87198 D69 -0.01273 0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13734 0.00000 0.00000 0.00000 0.00000 -3.13734 D71 3.10126 -0.00000 0.00000 -0.00000 -0.00000 3.10125 D72 -0.02335 -0.00000 0.00000 -0.00000 -0.00000 -0.02336 D73 2.86515 -0.00000 0.00000 -0.00004 -0.00004 2.86512 D74 -0.27917 -0.00000 0.00000 -0.00004 -0.00004 -0.27921 D75 -0.29429 -0.00000 0.00000 -0.00004 -0.00004 -0.29433 D76 2.84457 -0.00000 0.00000 -0.00004 -0.00004 2.84453 D77 3.12709 -0.00000 0.00000 -0.00000 -0.00000 3.12709 D78 -0.03517 -0.00000 0.00000 -0.00000 -0.00000 -0.03517 D79 -0.01179 0.00000 0.00000 -0.00000 -0.00000 -0.01179 D80 3.10913 -0.00000 0.00000 -0.00000 -0.00000 3.10913 D81 -3.13021 0.00000 0.00000 0.00000 0.00000 -3.13021 D82 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D83 0.00871 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.388126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975979 6.687838 2 9 0 -2.023079 10.801300 2.789507 3 9 0 2.366690 9.389064 -0.064350 4 8 0 1.086732 8.437001 4.451647 5 7 0 1.114458 11.198086 5.101790 6 7 0 2.091479 10.926252 5.993006 7 7 0 2.730186 12.591061 4.598079 8 7 0 -0.482869 7.381283 6.490169 9 7 0 3.758069 4.204089 11.986488 10 6 0 3.034020 11.786255 5.648976 11 6 0 1.514382 12.187891 4.279504 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370519 15 6 0 -1.352022 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802417 17 6 0 -2.180338 7.281646 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688839 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105058 6.381637 10.065758 22 6 0 0.823523 5.805779 10.917172 23 6 0 2.016627 5.283146 10.397744 24 6 0 2.264208 5.348825 9.020058 25 6 0 1.326449 5.924057 8.176591 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956448 28 6 0 1.280414 9.737414 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973719 11.838120 6.182018 33 1 0 0.894709 12.578365 3.484231 34 1 0 0.938640 8.021955 5.322108 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730387 7.073648 8.954862 37 1 0 -1.012186 6.804235 10.485768 38 1 0 0.637341 5.764916 11.985037 39 1 0 3.188271 4.946508 8.618747 40 1 0 1.513896 5.969435 7.109676 41 1 0 1.956514 8.704841 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470824 0.359334 44 1 0 -0.937222 11.094416 4.812064 45 1 0 -0.271824 10.114800 6.132280 46 1 0 -0.462517 6.499239 3.630771 47 1 0 -2.238517 6.494174 3.634456 48 1 0 -1.357595 7.412350 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432436 3.917682 5.615126 2.836732 0.000000 6 N 5.892368 5.216091 6.255417 3.095428 1.350085 7 N 7.619837 5.391447 5.667729 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709418 13.192520 9.045850 10.163845 10 C 7.179435 5.892448 6.231688 4.055001 2.080882 11 C 6.601077 4.081219 5.237263 3.779113 1.347518 12 C 4.085563 3.020717 5.826395 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812575 5.602848 2.952739 5.054448 16 C 1.739513 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330050 9.535971 4.994580 5.905692 18 C 2.544208 6.351224 8.793632 4.094433 5.323416 19 C 8.192198 11.590951 12.288607 8.010117 9.161438 20 C 3.984200 7.639255 9.498605 4.775619 6.034159 21 C 4.702320 8.726744 10.852338 6.096157 7.023274 22 C 6.076496 9.955767 11.653974 6.985386 7.936012 23 C 6.767347 10.230078 11.244399 6.794672 7.990466 24 C 6.296803 9.323630 9.942861 5.638586 7.133625 25 C 4.981335 8.001720 9.000082 4.499729 6.108579 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176545 30 C 6.917090 2.344368 3.608288 4.794485 4.743185 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954240 6.967475 6.899096 4.785028 3.122804 33 H 6.805570 3.486271 4.993075 4.257190 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188614 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829348 37 H 4.426881 8.731029 11.375549 6.594088 7.267446 38 H 6.775037 10.816689 12.700898 8.005870 8.782145 39 H 7.122246 9.768152 9.788129 5.827926 7.466721 40 H 4.922781 7.383831 7.992982 3.651912 5.615153 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164262 2.314247 6.132166 3.359784 2.074628 45 H 3.481066 3.835662 6.773970 2.735912 2.038921 46 H 4.215635 4.653042 5.478085 2.613222 5.170097 47 H 3.470109 4.394506 6.577954 3.936960 5.960059 48 H 4.611238 3.475405 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406676 0.000000 9 N 9.158975 11.224367 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908458 0.000000 11 C 2.204736 1.319930 5.655044 11.321343 2.084722 12 C 2.427756 3.601762 3.378378 10.062883 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173262 10.363429 6.779839 16 C 4.681174 6.415651 1.303872 8.895479 5.954641 17 C 5.979680 8.013016 2.306442 7.761695 7.296484 18 C 5.196121 7.335220 1.378391 6.864398 6.497902 19 C 8.220323 10.347275 6.488971 1.162684 9.055951 20 C 5.585054 7.826873 2.462587 5.394847 6.797305 21 C 6.485801 8.745917 3.731872 4.832666 7.653213 22 C 7.216258 9.466063 4.877215 3.510044 8.270809 23 C 7.159048 9.356863 5.091051 2.592507 8.116422 24 C 6.348274 8.498295 4.251783 3.513082 7.307347 25 C 5.511377 7.695789 2.870742 4.835946 6.608329 26 C 4.061642 4.396076 4.436534 11.371213 4.692275 27 C 4.445007 4.492914 5.196916 11.546151 4.820963 28 C 5.540768 5.088469 6.546517 12.862531 5.686709 29 C 6.233797 5.569520 7.218166 13.948933 6.370597 30 C 5.967479 5.487222 6.696536 13.814748 6.273237 31 C 4.950141 4.922772 5.370147 12.591629 5.485172 32 H 2.100013 2.149920 6.310272 9.592539 1.081600 33 H 3.233526 2.147043 6.159792 12.272559 3.144870 34 H 3.195948 4.960905 1.948207 8.181640 4.320580 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845842 8.901756 3.349730 7.715257 8.146529 37 H 6.841687 9.064082 4.071606 5.636332 8.036595 38 H 8.041042 10.273432 5.836188 3.489287 9.063458 39 H 6.622297 8.649555 4.892468 3.495359 7.458249 40 H 5.113765 7.185639 2.522731 5.651199 6.187068 41 H 4.224865 4.530432 4.941353 10.740958 4.604360 42 H 7.184549 6.300252 8.291610 14.951852 7.201571 43 H 6.762872 6.169270 7.455341 14.724581 7.046103 44 H 3.255139 3.966814 4.099979 10.999760 4.117016 45 H 2.502610 4.183025 2.764912 9.243825 3.735766 46 H 5.630408 6.945453 2.992419 9.638415 6.652176 47 H 6.629852 7.923926 3.467616 10.533753 7.737186 48 H 6.094501 6.953718 4.181362 11.328549 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787682 4.820748 3.915364 4.675152 18 C 6.660399 4.388097 4.276857 3.672041 4.348345 19 C 10.358208 8.983886 8.944997 8.925040 9.262443 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355591 6.411043 6.535316 6.147791 6.770606 22 C 9.234028 7.494112 7.604129 7.346401 7.885143 23 C 9.239080 7.691985 7.643405 7.547166 7.933259 24 C 8.355113 6.849547 6.613107 6.601601 6.869262 25 C 7.379582 5.649121 5.356458 5.239249 5.559520 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084929 4.352898 5.125936 5.100764 30 C 4.405552 4.397897 3.851229 4.424036 4.641589 31 C 3.710743 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496188 3.096270 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126039 5.746073 5.880037 4.951644 5.674306 37 H 8.595639 6.557733 6.822873 6.312835 7.049859 38 H 10.069709 8.353895 8.565204 8.278065 8.865379 39 H 8.606309 7.310196 6.957034 7.078428 7.210498 40 H 6.832207 5.163108 4.640635 4.613832 4.784989 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553789 6.132876 5.436723 6.177139 6.065360 43 H 5.064015 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766154 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508988 7.774888 32 H 6.732516 7.881471 6.995812 8.833193 7.081994 33 H 5.738239 7.638295 7.222408 11.280777 8.078421 34 H 2.456341 4.208231 3.193650 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153346 5.022540 9.905040 6.144476 45 H 2.546478 3.916762 3.536377 8.150707 4.488629 46 H 2.767613 4.804088 4.193184 8.574665 5.087832 47 H 2.691685 4.484098 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051081 7.944783 6.731787 27 C 8.715126 9.626720 9.389012 8.169874 7.082039 28 C 10.098534 11.010784 10.749380 9.508557 8.444395 29 C 10.856255 11.868239 11.733486 10.547296 9.401781 30 C 10.335013 11.446571 11.474317 10.382480 9.148621 31 C 8.979812 10.114769 10.203111 9.163163 7.898202 32 H 7.841752 8.290631 8.035561 7.286141 6.779566 33 H 9.094805 10.055924 10.113139 9.207995 8.153801 34 H 5.126613 6.019088 5.867300 4.751588 3.563657 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269418 9.066389 8.697492 7.426881 6.440318 42 H 11.933850 12.934972 12.771600 11.564916 10.440993 43 H 11.062532 12.226330 12.337346 11.291466 10.024939 44 H 7.106623 8.266937 8.584631 7.808213 6.570911 45 H 5.425548 6.531665 6.839303 6.122520 4.929099 46 H 6.445980 7.431448 7.308690 6.148406 4.918914 47 H 6.776869 7.930190 8.081763 7.112739 5.802155 48 H 7.834088 8.936217 8.936425 7.821870 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508010 7.280132 7.282970 33 H 3.139216 3.621658 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342858 9.153807 10.523848 11.167536 10.521940 38 H 10.066848 10.649171 12.035349 12.863317 12.395613 39 H 8.171939 8.212983 9.498145 10.629545 10.606142 40 H 5.914453 6.148828 7.488511 8.494852 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655702 4.738557 5.443714 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951188 4.913308 0.000000 35 H 2.828816 7.122950 4.811886 3.496324 0.000000 36 H 7.851825 8.679511 8.565690 5.249566 5.203898 37 H 9.143880 8.289844 9.273530 5.652605 6.815303 38 H 11.048033 9.038267 10.897386 7.041280 8.943654 39 H 9.463353 7.351796 9.479923 5.038556 8.087418 40 H 7.142120 6.430610 7.563412 2.781934 5.629959 41 H 3.369128 5.308148 4.159715 3.167092 4.521331 42 H 3.390762 8.069719 4.830280 6.932728 6.061382 43 H 2.135737 8.075734 4.155196 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102273 4.582242 3.800278 2.549824 3.015035 46 H 4.249167 7.395451 6.230514 2.672550 3.062344 47 H 4.431904 8.581358 6.845221 3.908530 2.517634 48 H 3.069277 7.893231 5.738729 3.764916 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819051 10.110459 7.368341 5.462805 42 H 11.093415 12.250835 13.935290 11.606035 9.513841 43 H 9.719739 11.165985 13.144022 11.567579 9.251578 44 H 6.045229 7.113522 9.073828 8.325101 6.128003 45 H 4.822874 5.519134 7.348663 6.698211 4.618241 46 H 5.815421 6.883759 8.458290 6.373313 4.036047 47 H 5.374425 6.967101 8.861973 7.529173 5.141313 48 H 6.704221 8.114519 9.926685 8.087035 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820179651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000013 0.000012 -0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2250 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2580. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2358 1320. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 -0.000001001 -0.000000700 2 9 0.000000013 -0.000000198 -0.000000164 3 9 0.000000955 0.000001262 0.000000549 4 8 0.000000271 0.000000317 0.000000153 5 7 -0.000000630 0.000000188 0.000000638 6 7 -0.000000747 0.000000349 0.000000632 7 7 -0.000000709 0.000000657 0.000001174 8 7 0.000000110 -0.000000292 -0.000000491 9 7 -0.000000363 -0.000000042 0.000000067 10 6 -0.000000797 0.000000748 0.000000943 11 6 -0.000000658 0.000000394 0.000000766 12 6 -0.000000302 0.000000014 0.000000147 13 6 0.000000008 -0.000000008 0.000000018 14 6 0.000000294 -0.000000185 -0.000000429 15 6 0.000000721 -0.000000112 -0.000000551 16 6 0.000000157 -0.000000528 -0.000000428 17 6 -0.000000386 -0.000000957 -0.000000692 18 6 -0.000000153 -0.000000597 -0.000000448 19 6 -0.000000284 -0.000000182 0.000000009 20 6 -0.000000195 -0.000000509 -0.000000269 21 6 -0.000000448 -0.000000783 -0.000000313 22 6 -0.000000481 -0.000000675 -0.000000316 23 6 -0.000000214 -0.000000307 -0.000000049 24 6 0.000000096 -0.000000054 0.000000086 25 6 0.000000081 -0.000000110 -0.000000237 26 6 0.000000284 0.000000329 0.000000094 27 6 0.000000545 0.000000685 0.000000298 28 6 0.000000719 0.000000921 0.000000330 29 6 0.000000653 0.000000748 0.000000279 30 6 0.000000395 0.000000378 0.000000115 31 6 0.000000223 0.000000186 -0.000000030 32 1 -0.000000979 0.000000769 0.000001225 33 1 -0.000000600 0.000000444 0.000000654 34 1 0.000000158 0.000000156 0.000000067 35 1 0.000000185 -0.000000431 -0.000000468 36 1 -0.000000380 -0.000001225 -0.000000860 37 1 -0.000000627 -0.000001060 -0.000000537 38 1 -0.000000700 -0.000000852 -0.000000342 39 1 0.000000224 0.000000266 0.000000078 40 1 0.000000289 0.000000073 -0.000000152 41 1 0.000000606 0.000000814 0.000000371 42 1 0.000000794 0.000000930 0.000000338 43 1 0.000000359 0.000000242 0.000000013 44 1 -0.000000516 -0.000000210 0.000000092 45 1 -0.000000541 -0.000000263 0.000000114 46 1 0.000000902 0.000000053 -0.000000442 47 1 0.000000890 -0.000000360 -0.000000823 48 1 0.000000911 0.000000020 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000037 Search for a local minimum. Step number 211 out of a maximum of 270 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 211 DE= 6.37D-12 DEPred=-1.39D-11 R=-4.59D-01 Trust test=-4.59D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.01076760D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003642 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.612496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687832 2 9 0 -2.023073 10.801315 2.789515 3 9 0 2.366675 9.389047 -0.064358 4 8 0 1.086725 8.436990 4.451642 5 7 0 1.114475 11.198073 5.101789 6 7 0 2.091497 10.926228 5.993000 7 7 0 2.730215 12.591033 4.598074 8 7 0 -0.482873 7.381293 6.490173 9 7 0 3.758083 4.204130 11.986496 10 6 0 3.034045 11.786222 5.648968 11 6 0 1.514405 12.187875 4.279503 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347736 8.334940 4.370522 15 6 0 -1.352043 7.106943 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180350 7.281625 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978135 4.688871 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105089 6.381586 10.065753 22 6 0 0.823497 5.805737 10.917168 23 6 0 2.016633 5.283168 10.397748 24 6 0 2.264240 5.348900 9.020070 25 6 0 1.326476 5.924122 8.176602 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174310 9.306643 1.956443 28 6 0 1.280404 9.737405 0.642398 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973747 11.838077 6.182007 33 1 0 0.894733 12.578357 3.484233 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961761 4.133342 36 1 0 -2.730402 7.073618 8.954851 37 1 0 -1.012242 6.804132 10.485758 38 1 0 0.637293 5.764831 11.985027 39 1 0 3.188327 4.946633 8.618765 40 1 0 1.513944 5.969541 7.109692 41 1 0 1.956502 8.704825 2.401814 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470838 0.359341 44 1 0 -0.937206 11.094421 4.812067 45 1 0 -0.271815 10.114798 6.132280 46 1 0 -0.462541 6.499244 3.630763 47 1 0 -2.238541 6.494190 3.634459 48 1 0 -1.357621 7.412364 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432461 3.917683 5.615127 2.836731 0.000000 6 N 5.892392 5.216091 6.255416 3.095425 1.350085 7 N 7.619863 5.391449 5.667729 4.469740 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364280 9 N 9.351799 12.709408 13.192515 9.045843 10.163813 10 C 7.179460 5.892449 6.231687 4.054997 2.080883 11 C 6.601103 4.081221 5.237263 3.779111 1.347518 12 C 4.085588 3.020717 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718242 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994585 5.905711 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590942 12.288603 8.010111 9.161410 20 C 3.984201 7.639254 9.498605 4.775618 6.034151 21 C 4.702319 8.726758 10.852354 6.096175 7.023306 22 C 6.076496 9.955777 11.653987 6.985399 7.936031 23 C 6.767349 10.230072 11.244396 6.794667 7.990443 24 C 6.296806 9.323609 9.942842 5.638561 7.133562 25 C 4.981338 8.001699 9.000063 4.499701 6.108517 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917097 2.344368 3.608288 4.794485 4.743186 31 C 5.596700 1.356071 4.067210 3.683607 3.709829 32 H 7.954264 6.967476 6.899094 4.785023 3.122804 33 H 6.805595 3.486274 4.993076 4.257190 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829371 37 H 4.426880 8.731060 11.375580 6.594122 7.267515 38 H 6.775036 10.816707 12.700921 8.005892 8.782186 39 H 7.122250 9.768119 9.788094 5.827885 7.466625 40 H 4.922786 7.383797 7.992945 3.651855 5.615051 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354622 2.554323 4.508660 5.764023 5.476172 44 H 4.164291 2.314246 6.132165 3.359784 2.074627 45 H 3.481093 3.835660 6.773970 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170096 47 H 3.470084 4.394506 6.577953 3.936960 5.960058 48 H 4.611224 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409209 6.406665 0.000000 9 N 9.158935 11.224323 7.634765 0.000000 10 C 1.321493 1.358091 5.699100 9.908411 0.000000 11 C 2.204736 1.319930 5.655034 11.321307 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467303 13 C 3.305711 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363446 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979699 8.013036 2.306442 7.761698 7.296503 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220287 10.347235 6.488971 1.162684 9.055909 20 C 5.585043 7.826863 2.462587 5.394848 6.797294 21 C 6.485837 8.745952 3.731877 4.832666 7.653250 22 C 7.216279 9.466085 4.877219 3.510043 8.270832 23 C 7.159018 9.356832 5.091051 2.592507 8.116388 24 C 6.348195 8.498215 4.251780 3.513082 7.307259 25 C 5.511301 7.695716 2.870738 4.835946 6.608248 26 C 4.061642 4.396076 4.436533 11.371205 4.692274 27 C 4.445006 4.492914 5.196915 11.546145 4.820961 28 C 5.540768 5.088469 6.546516 12.862526 5.686708 29 C 6.233797 5.569521 7.218165 13.948926 6.370597 30 C 5.967479 5.487223 6.696535 13.814740 6.273238 31 C 4.950141 4.922774 5.370145 12.591620 5.485172 32 H 2.100013 2.149920 6.310257 9.592484 1.081600 33 H 3.233526 2.147043 6.159785 12.272527 3.144870 34 H 3.195938 4.960897 1.948205 8.181634 4.320570 35 H 5.083250 6.149409 3.323126 10.952241 6.148007 36 H 6.845866 8.901781 3.349730 7.715262 8.146555 37 H 6.841765 9.064162 4.071615 5.636331 8.036679 38 H 8.041089 10.273481 5.836193 3.489287 9.063510 39 H 6.622177 8.649432 4.892462 3.495360 7.458115 40 H 5.113639 7.185519 2.522722 5.651199 6.186937 41 H 4.224863 4.530430 4.941352 10.740953 4.604358 42 H 7.184550 6.300254 8.291609 14.951846 7.201572 43 H 6.762873 6.169272 7.455340 14.724572 7.046105 44 H 3.255140 3.966814 4.099973 10.999740 4.117017 45 H 2.502611 4.183026 2.764902 9.243804 3.735768 46 H 5.630405 6.945450 2.992432 9.638438 6.652173 47 H 6.629850 7.923925 3.467625 10.533774 7.737184 48 H 6.094500 6.953718 4.181370 11.328567 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206086 4.787700 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358176 8.983868 8.944990 8.925042 9.262459 20 C 7.370169 5.371395 5.292236 4.935459 5.478754 21 C 8.355623 6.411069 6.535334 6.147798 6.770607 22 C 9.234048 7.494129 7.604141 7.346406 7.885147 23 C 9.239055 7.691970 7.643399 7.547168 7.933273 24 C 8.355046 6.849503 6.613083 6.601598 6.869285 25 C 7.379519 5.649077 5.356432 5.239246 5.559542 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332835 2.645472 1.924003 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126063 5.746093 5.880045 4.951643 5.674295 37 H 8.595710 6.557789 6.822908 6.312847 7.049853 38 H 10.069753 8.353927 8.565225 8.278072 8.865379 39 H 8.606207 7.310129 6.956995 7.078422 7.210527 40 H 6.832104 5.163032 4.640588 4.613824 4.785021 41 H 3.981557 3.819017 2.722644 3.864016 3.820953 42 H 5.553791 6.132875 5.436723 6.177139 6.065357 43 H 5.064017 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314054 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217202 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732516 7.881490 6.995811 8.833144 7.081980 33 H 5.738242 7.638314 7.222412 11.280749 8.078415 34 H 2.456342 4.208236 3.193653 7.119452 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878810 44 H 3.395146 5.153366 5.022545 9.905023 6.144474 45 H 2.546481 3.916783 3.536381 8.150689 4.488624 46 H 2.767613 4.804080 4.193189 8.574685 5.087843 47 H 2.691683 4.484083 4.393338 9.424752 5.576531 48 H 3.436137 5.708149 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944761 6.731765 27 C 8.715143 9.626733 9.389009 8.169853 7.082018 28 C 10.098550 11.010797 10.749377 9.508537 8.444375 29 C 10.856271 11.868251 11.733482 10.547276 9.401762 30 C 10.335028 11.446582 11.474312 10.382460 9.148602 31 C 8.979828 10.114780 10.203106 9.163142 7.898182 32 H 7.841790 8.290655 8.035521 7.286043 6.779478 33 H 9.094835 10.055943 10.113117 9.207936 8.153746 34 H 5.126630 6.019100 5.867295 4.751564 3.563629 35 H 6.803735 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697489 7.426859 6.440296 42 H 11.933866 12.934985 12.771597 11.564897 10.440975 43 H 11.062547 12.226341 12.337341 11.291447 10.024921 44 H 7.106649 8.266953 8.584618 7.808173 6.570871 45 H 5.425576 6.531682 6.839288 6.122474 4.929052 46 H 6.445984 7.431456 7.308709 6.148435 4.918942 47 H 6.776861 7.930188 8.081780 7.112773 5.802188 48 H 7.834091 8.936223 8.936440 7.821891 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342891 9.153839 10.523880 11.167568 10.521971 38 H 10.066869 10.649193 12.035371 12.863338 12.395634 39 H 8.171903 8.212946 9.498110 10.629511 10.606108 40 H 5.914411 6.148786 7.488472 8.494816 8.333457 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970037 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655696 4.738551 5.443708 5.226121 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951177 4.913303 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851832 8.679536 8.565712 5.249572 5.203898 37 H 9.143911 8.289932 9.273596 5.652636 6.815314 38 H 11.048053 9.038323 10.897427 7.041300 8.943659 39 H 9.463319 7.351645 9.479832 5.038517 8.087409 40 H 7.142083 6.430469 7.563321 2.781874 5.629950 41 H 3.369128 5.308144 4.159716 3.167093 4.521332 42 H 3.390762 8.069720 4.830283 6.932729 6.061384 43 H 2.135737 8.075736 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582244 3.800278 2.549820 3.015032 46 H 4.249163 7.395447 6.230513 2.672558 3.062344 47 H 4.431903 8.581355 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819083 10.110482 7.368302 5.462760 42 H 11.093418 12.250866 13.935311 11.606002 9.513807 43 H 9.719746 11.166015 13.144041 11.567547 9.251545 44 H 6.045253 7.113578 9.073860 8.325039 6.127937 45 H 4.822897 5.519195 7.348696 6.698143 4.618162 46 H 5.815412 6.883755 8.458293 6.373351 4.036090 47 H 5.374406 6.967078 8.861962 7.529219 5.141366 48 H 6.704210 8.114516 9.926687 8.087062 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061008 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818291 48 H 3.557228 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822754427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000013 -0.000014 0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2862 2402. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 567. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 -0.000000953 -0.000000835 2 9 0.000000001 -0.000000199 -0.000000185 3 9 0.000000933 0.000001281 0.000000547 4 8 0.000000201 0.000000337 0.000000124 5 7 -0.000000525 0.000000304 0.000000408 6 7 -0.000000618 0.000000345 0.000000821 7 7 -0.000000956 0.000000721 0.000000970 8 7 0.000000055 -0.000000396 -0.000000176 9 7 -0.000000275 -0.000000122 0.000000147 10 6 -0.000000864 0.000000516 0.000001098 11 6 -0.000000597 0.000000559 0.000000745 12 6 -0.000000499 -0.000000153 0.000000196 13 6 0.000000216 0.000000195 0.000000009 14 6 0.000000257 -0.000000337 -0.000000311 15 6 0.000000809 -0.000000144 -0.000000551 16 6 -0.000000059 -0.000000431 -0.000000520 17 6 -0.000000111 -0.000000980 -0.000000724 18 6 -0.000000111 -0.000000647 -0.000000444 19 6 -0.000000267 -0.000000178 0.000000036 20 6 -0.000000136 -0.000000496 -0.000000398 21 6 -0.000000442 -0.000000727 -0.000000465 22 6 -0.000000472 -0.000000627 -0.000000252 23 6 -0.000000302 -0.000000247 -0.000000172 24 6 -0.000000046 -0.000000004 -0.000000165 25 6 0.000000062 -0.000000180 -0.000000075 26 6 0.000000313 0.000000309 0.000000110 27 6 0.000000547 0.000000707 0.000000266 28 6 0.000000712 0.000000888 0.000000409 29 6 0.000000646 0.000000767 0.000000269 30 6 0.000000432 0.000000377 0.000000055 31 6 0.000000249 0.000000152 0.000000047 32 1 -0.000000935 0.000000796 0.000001234 33 1 -0.000000546 0.000000376 0.000000726 34 1 0.000000140 0.000000174 0.000000056 35 1 0.000000158 -0.000000438 -0.000000477 36 1 -0.000000370 -0.000001251 -0.000000833 37 1 -0.000000647 -0.000001003 -0.000000512 38 1 -0.000000692 -0.000000835 -0.000000305 39 1 0.000000194 0.000000235 0.000000111 40 1 0.000000260 0.000000039 -0.000000082 41 1 0.000000587 0.000000834 0.000000362 42 1 0.000000786 0.000000926 0.000000349 43 1 0.000000344 0.000000245 0.000000001 44 1 -0.000000464 -0.000000223 0.000000097 45 1 -0.000000511 -0.000000221 0.000000089 46 1 0.000000849 0.000000072 -0.000000462 47 1 0.000000862 -0.000000378 -0.000000826 48 1 0.000000911 0.000000017 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000038 Search for a local minimum. Step number 212 out of a maximum of 270 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 212 DE= -4.55D-13 DEPred=-1.61D-11 R= 2.82D-02 Trust test= 2.82D-02 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.93950336D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003573 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 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0.01307 D29 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D30 0.89589 0.00000 0.00000 0.00000 0.00000 0.89589 D31 3.01360 0.00000 0.00000 0.00000 0.00000 3.01360 D32 -1.15598 0.00000 0.00000 0.00000 0.00000 -1.15598 D33 3.02967 0.00000 0.00000 0.00000 0.00000 3.02967 D34 -1.13581 0.00000 0.00000 0.00000 0.00000 -1.13580 D35 0.97779 0.00000 0.00000 0.00000 0.00000 0.97780 D36 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16599 D37 0.95171 0.00000 0.00000 0.00000 0.00000 0.95172 D38 3.06531 0.00000 0.00000 0.00000 0.00000 3.06532 D39 -1.04510 -0.00000 0.00000 0.00000 0.00000 -1.04510 D40 1.08475 0.00000 0.00000 0.00000 0.00000 1.08475 D41 -3.13485 -0.00000 0.00000 0.00000 0.00000 -3.13485 D42 3.12352 -0.00000 0.00000 0.00000 0.00000 3.12352 D43 -1.02981 0.00000 0.00000 0.00000 0.00000 -1.02981 D44 1.03377 -0.00000 0.00000 0.00000 0.00000 1.03377 D45 1.01711 -0.00000 0.00000 0.00000 0.00000 1.01711 D46 -3.13622 0.00000 0.00000 0.00000 0.00000 -3.13622 D47 -1.07264 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.546832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975979 6.687838 2 9 0 -2.023078 10.801300 2.789507 3 9 0 2.366690 9.389064 -0.064350 4 8 0 1.086732 8.437001 4.451647 5 7 0 1.114459 11.198086 5.101789 6 7 0 2.091480 10.926253 5.993005 7 7 0 2.730185 12.591061 4.598078 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758068 4.204089 11.986488 10 6 0 3.034021 11.786256 5.648974 11 6 0 1.514381 12.187891 4.279503 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352022 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180339 7.281646 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688839 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105059 6.381635 10.065758 22 6 0 0.823522 5.805777 10.917172 23 6 0 2.016627 5.283146 10.397744 24 6 0 2.264209 5.348826 9.020058 25 6 0 1.326450 5.924058 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973720 11.838121 6.182015 33 1 0 0.894708 12.578366 3.484231 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730388 7.073648 8.954862 37 1 0 -1.012187 6.804232 10.485768 38 1 0 0.637339 5.764913 11.985036 39 1 0 3.188272 4.946510 8.618747 40 1 0 1.513897 5.969438 7.109676 41 1 0 1.956514 8.704841 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610090 11.470824 0.359334 44 1 0 -0.937221 11.094416 4.812064 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462517 6.499239 3.630772 47 1 0 -2.238517 6.494174 3.634456 48 1 0 -1.357595 7.412350 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432436 3.917681 5.615126 2.836732 0.000000 6 N 5.892369 5.216091 6.255416 3.095428 1.350085 7 N 7.619837 5.391446 5.667729 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709418 13.192520 9.045850 10.163845 10 C 7.179436 5.892448 6.231687 4.055001 2.080882 11 C 6.601078 4.081218 5.237263 3.779113 1.347518 12 C 4.085564 3.020717 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812576 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905692 18 C 2.544208 6.351224 8.793632 4.094433 5.323416 19 C 8.192198 11.590951 12.288607 8.010118 9.161439 20 C 3.984200 7.639255 9.498605 4.775619 6.034160 21 C 4.702320 8.726744 10.852339 6.096157 7.023276 22 C 6.076496 9.955768 11.653975 6.985387 7.936014 23 C 6.767347 10.230078 11.244399 6.794672 7.990467 24 C 6.296803 9.323630 9.942861 5.638586 7.133625 25 C 4.981335 8.001719 9.000082 4.499728 6.108578 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743185 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954241 6.967475 6.899094 4.785028 3.122804 33 H 6.805569 3.486270 4.993075 4.257191 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188614 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829349 37 H 4.426881 8.731030 11.375550 6.594089 7.267448 38 H 6.775037 10.816690 12.700899 8.005870 8.782147 39 H 7.122246 9.768151 9.788128 5.827926 7.466720 40 H 4.922781 7.383830 7.992981 3.651911 5.615151 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164262 2.314247 6.132167 3.359784 2.074628 45 H 3.481066 3.835662 6.773970 2.735912 2.038921 46 H 4.215634 4.653043 5.478085 2.613222 5.170098 47 H 3.470109 4.394506 6.577954 3.936960 5.960059 48 H 4.611238 3.475405 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158976 11.224369 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908460 0.000000 11 C 2.204736 1.319930 5.655044 11.321345 2.084722 12 C 2.427756 3.601762 3.378378 10.062883 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173262 10.363429 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979681 8.013017 2.306442 7.761695 7.296485 18 C 5.196122 7.335221 1.378391 6.864398 6.497904 19 C 8.220324 10.347276 6.488971 1.162684 9.055953 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485804 8.745920 3.731873 4.832666 7.653216 22 C 7.216260 9.466066 4.877215 3.510044 8.270812 23 C 7.159049 9.356865 5.091051 2.592507 8.116424 24 C 6.348273 8.498295 4.251783 3.513082 7.307347 25 C 5.511377 7.695789 2.870742 4.835946 6.608329 26 C 4.061642 4.396076 4.436534 11.371213 4.692274 27 C 4.445006 4.492914 5.196916 11.546152 4.820962 28 C 5.540768 5.088468 6.546517 12.862532 5.686708 29 C 6.233796 5.569519 7.218166 13.948933 6.370596 30 C 5.967478 5.487220 6.696536 13.814748 6.273236 31 C 4.950140 4.922771 5.370147 12.591629 5.485171 32 H 2.100013 2.149920 6.310273 9.592542 1.081600 33 H 3.233526 2.147043 6.159792 12.272560 3.144870 34 H 3.195948 4.960906 1.948207 8.181640 4.320581 35 H 5.083253 6.149410 3.323127 10.952243 6.148008 36 H 6.845843 8.901757 3.349730 7.715257 8.146531 37 H 6.841690 9.064085 4.071606 5.636332 8.036600 38 H 8.041045 10.273435 5.836188 3.489287 9.063462 39 H 6.622296 8.649555 4.892468 3.495359 7.458248 40 H 5.113763 7.185637 2.522731 5.651199 6.187067 41 H 4.224864 4.530432 4.941353 10.740958 4.604360 42 H 7.184548 6.300251 8.291610 14.951852 7.201570 43 H 6.762871 6.169269 7.455341 14.724581 7.046102 44 H 3.255139 3.966814 4.099978 10.999760 4.117016 45 H 2.502610 4.183025 2.764912 9.243824 3.735767 46 H 5.630408 6.945454 2.992419 9.638415 6.652177 47 H 6.629852 7.923926 3.467616 10.533753 7.737187 48 H 6.094500 6.953718 4.181362 11.328549 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787682 4.820748 3.915364 4.675152 18 C 6.660399 4.388097 4.276857 3.672041 4.348345 19 C 10.358209 8.983886 8.944998 8.925040 9.262443 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355593 6.411044 6.535317 6.147791 6.770606 22 C 9.234030 7.494113 7.604130 7.346401 7.885143 23 C 9.239081 7.691985 7.643405 7.547166 7.933259 24 C 8.355113 6.849546 6.613107 6.601600 6.869262 25 C 7.379581 5.649120 5.356457 5.239249 5.559520 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914855 34 H 4.332842 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126040 5.746073 5.880038 4.951644 5.674306 37 H 8.595641 6.557735 6.822874 6.312835 7.049858 38 H 10.069712 8.353896 8.565205 8.278065 8.865379 39 H 8.606309 7.310194 6.957033 7.078428 7.210498 40 H 6.832206 5.163106 4.640634 4.613832 4.784989 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177139 6.065360 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763373 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508988 7.774888 32 H 6.732517 7.881472 6.995813 8.833195 7.081996 33 H 5.738238 7.638295 7.222409 11.280778 8.078422 34 H 2.456341 4.208231 3.193651 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153345 5.022539 9.905040 6.144476 45 H 2.546478 3.916763 3.536377 8.150707 4.488629 46 H 2.767613 4.804087 4.193184 8.574664 5.087831 47 H 2.691685 4.484098 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051081 7.944783 6.731787 27 C 8.715127 9.626721 9.389013 8.169874 7.082039 28 C 10.098535 11.010785 10.749380 9.508557 8.444394 29 C 10.856256 11.868239 11.733486 10.547295 9.401781 30 C 10.335013 11.446571 11.474317 10.382480 9.148621 31 C 8.979813 10.114769 10.203111 9.163163 7.898202 32 H 7.841755 8.290635 8.035563 7.286142 6.779566 33 H 9.094806 10.055925 10.113140 9.207994 8.153801 34 H 5.126614 6.019089 5.867300 4.751588 3.563656 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269418 9.066390 8.697492 7.426881 6.440318 42 H 11.933851 12.934973 12.771601 11.564916 10.440993 43 H 11.062533 12.226331 12.337346 11.291466 10.024939 44 H 7.106623 8.266937 8.584631 7.808212 6.570910 45 H 5.425549 6.531665 6.839303 6.122519 4.929098 46 H 6.445980 7.431447 7.308690 6.148405 4.918914 47 H 6.776869 7.930190 8.081763 7.112740 5.802156 48 H 7.834088 8.936217 8.936425 7.821870 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280130 7.282969 33 H 3.139216 3.621659 4.036801 4.063076 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342859 9.153808 10.523849 11.167537 10.521941 38 H 10.066849 10.649171 12.035350 12.863317 12.395614 39 H 8.171939 8.212982 9.498144 10.629544 10.606141 40 H 5.914452 6.148827 7.488510 8.494851 8.333491 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738557 5.443714 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951189 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851825 8.679513 8.565690 5.249566 5.203898 37 H 9.143881 8.289849 9.273532 5.652606 6.815303 38 H 11.048033 9.038271 10.897389 7.041281 8.943654 39 H 9.463353 7.351795 9.479922 5.038555 8.087417 40 H 7.142119 6.430608 7.563410 2.781932 5.629959 41 H 3.369128 5.308147 4.159716 3.167092 4.521331 42 H 3.390762 8.069718 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015036 46 H 4.249168 7.395451 6.230514 2.672550 3.062344 47 H 4.431904 8.581358 6.845221 3.908530 2.517634 48 H 3.069278 7.893230 5.738729 3.764916 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819052 10.110460 7.368340 5.462804 42 H 11.093415 12.250836 13.935290 11.606034 9.513840 43 H 9.719739 11.165986 13.144023 11.567578 9.251577 44 H 6.045229 7.113523 9.073829 8.325099 6.128002 45 H 4.822874 5.519136 7.348664 6.698209 4.618239 46 H 5.815421 6.883758 8.458289 6.373313 4.036047 47 H 5.374425 6.967100 8.861972 7.529174 5.141314 48 H 6.704220 8.114518 9.926684 8.087035 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496671 6.399382 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820059639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000000997 -0.000000701 2 9 0.000000012 -0.000000198 -0.000000162 3 9 0.000000958 0.000001261 0.000000547 4 8 0.000000267 0.000000307 0.000000172 5 7 -0.000000641 0.000000161 0.000000682 6 7 -0.000000778 0.000000372 0.000000567 7 7 -0.000000640 0.000000693 0.000001186 8 7 0.000000070 -0.000000298 -0.000000487 9 7 -0.000000361 -0.000000043 0.000000069 10 6 -0.000000802 0.000000747 0.000000951 11 6 -0.000000685 0.000000335 0.000000789 12 6 -0.000000284 0.000000034 0.000000156 13 6 -0.000000003 -0.000000010 0.000000016 14 6 0.000000291 -0.000000176 -0.000000444 15 6 0.000000726 -0.000000111 -0.000000552 16 6 0.000000220 -0.000000541 -0.000000400 17 6 -0.000000375 -0.000000972 -0.000000680 18 6 -0.000000125 -0.000000574 -0.000000490 19 6 -0.000000284 -0.000000182 0.000000010 20 6 -0.000000204 -0.000000513 -0.000000263 21 6 -0.000000448 -0.000000780 -0.000000328 22 6 -0.000000505 -0.000000662 -0.000000304 23 6 -0.000000197 -0.000000318 -0.000000032 24 6 0.000000103 -0.000000056 0.000000063 25 6 0.000000061 -0.000000098 -0.000000248 26 6 0.000000281 0.000000327 0.000000092 27 6 0.000000541 0.000000685 0.000000303 28 6 0.000000720 0.000000923 0.000000331 29 6 0.000000655 0.000000745 0.000000276 30 6 0.000000390 0.000000379 0.000000120 31 6 0.000000231 0.000000184 -0.000000030 32 1 -0.000000980 0.000000772 0.000001219 33 1 -0.000000605 0.000000454 0.000000640 34 1 0.000000164 0.000000159 0.000000056 35 1 0.000000182 -0.000000427 -0.000000470 36 1 -0.000000387 -0.000001225 -0.000000856 37 1 -0.000000619 -0.000001066 -0.000000537 38 1 -0.000000698 -0.000000854 -0.000000340 39 1 0.000000228 0.000000265 0.000000080 40 1 0.000000290 0.000000072 -0.000000137 41 1 0.000000605 0.000000815 0.000000369 42 1 0.000000794 0.000000931 0.000000336 43 1 0.000000358 0.000000243 0.000000013 44 1 -0.000000517 -0.000000213 0.000000092 45 1 -0.000000544 -0.000000263 0.000000098 46 1 0.000000900 0.000000055 -0.000000442 47 1 0.000000889 -0.000000360 -0.000000822 48 1 0.000000911 0.000000019 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000039 Search for a local minimum. Step number 213 out of a maximum of 270 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 213 DE= -1.23D-11 DEPred=-1.55D-11 R= 7.94D-01 Trust test= 7.94D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.24319460D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003757 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 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0.00000 3.13893 D30 0.89589 -0.00000 0.00000 -0.00000 -0.00000 0.89589 D31 3.01360 -0.00000 0.00000 -0.00000 -0.00000 3.01360 D32 -1.15598 -0.00000 0.00000 -0.00000 -0.00000 -1.15598 D33 3.02967 -0.00000 0.00000 -0.00000 -0.00000 3.02967 D34 -1.13580 -0.00000 0.00000 -0.00000 -0.00000 -1.13581 D35 0.97780 -0.00000 0.00000 -0.00000 -0.00000 0.97779 D36 -1.16599 -0.00000 0.00000 -0.00000 -0.00000 -1.16600 D37 0.95172 -0.00000 0.00000 -0.00000 -0.00000 0.95171 D38 3.06532 -0.00000 0.00000 -0.00000 -0.00000 3.06531 D39 -1.04510 0.00000 0.00000 -0.00000 -0.00000 -1.04510 D40 1.08475 -0.00000 0.00000 -0.00000 -0.00000 1.08475 D41 -3.13485 0.00000 0.00000 -0.00000 -0.00000 -3.13485 D42 3.12352 0.00000 0.00000 -0.00000 -0.00000 3.12352 D43 -1.02981 -0.00000 0.00000 -0.00000 -0.00000 -1.02981 D44 1.03377 0.00000 0.00000 -0.00000 -0.00000 1.03377 D45 1.01711 0.00000 0.00000 -0.00000 -0.00000 1.01711 D46 -3.13622 -0.00000 0.00000 -0.00000 -0.00000 -3.13622 D47 -1.07264 0.00000 0.00000 -0.00000 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1.33797 0.00000 0.00000 0.00002 0.00002 1.33799 D67 0.29653 0.00000 0.00000 0.00003 0.00003 0.29656 D68 -2.87198 0.00000 0.00000 0.00002 0.00002 -2.87196 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13734 -0.00000 0.00000 -0.00000 -0.00000 -3.13734 D71 3.10125 0.00000 0.00000 0.00000 0.00000 3.10126 D72 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02335 D73 2.86512 0.00000 0.00000 0.00004 0.00004 2.86516 D74 -0.27921 0.00000 0.00000 0.00004 0.00004 -0.27917 D75 -0.29433 0.00000 0.00000 0.00004 0.00004 -0.29429 D76 2.84453 0.00000 0.00000 0.00004 0.00004 2.84457 D77 3.12709 0.00000 0.00000 0.00000 0.00000 3.12709 D78 -0.03517 0.00000 0.00000 0.00000 0.00000 -0.03517 D79 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D80 3.10913 0.00000 0.00000 0.00000 0.00000 3.10913 D81 -3.13021 -0.00000 0.00000 -0.00000 -0.00000 -3.13021 D82 0.00397 -0.00000 0.00000 -0.00000 -0.00000 0.00397 D83 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D84 -3.14029 0.00000 0.00000 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-0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.701534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975957 6.687831 2 9 0 -2.023073 10.801315 2.789515 3 9 0 2.366674 9.389046 -0.064359 4 8 0 1.086725 8.436989 4.451642 5 7 0 1.114476 11.198072 5.101789 6 7 0 2.091498 10.926226 5.993001 7 7 0 2.730217 12.591030 4.598075 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758084 4.204133 11.986496 10 6 0 3.034046 11.786220 5.648969 11 6 0 1.514407 12.187873 4.279503 12 6 0 -0.113712 10.439112 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347737 8.334940 4.370522 15 6 0 -1.352044 7.106944 3.450612 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180351 7.281623 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978136 4.688874 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105090 6.381584 10.065752 22 6 0 0.823496 5.805735 10.917167 23 6 0 2.016633 5.283170 10.397748 24 6 0 2.264242 5.348904 9.020070 25 6 0 1.326477 5.924125 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280403 9.737404 0.642398 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973748 11.838074 6.182008 33 1 0 0.894736 12.578357 3.484233 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961762 4.133342 36 1 0 -2.730403 7.073616 8.954850 37 1 0 -1.012245 6.804127 10.485757 38 1 0 0.637291 5.764828 11.985026 39 1 0 3.188330 4.946639 8.618766 40 1 0 1.513947 5.969546 7.109692 41 1 0 1.956502 8.704824 2.401814 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470839 0.359341 44 1 0 -0.937205 11.094422 4.812066 45 1 0 -0.271815 10.114798 6.132280 46 1 0 -0.462542 6.499244 3.630763 47 1 0 -2.238543 6.494191 3.634459 48 1 0 -1.357622 7.412365 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432462 3.917683 5.615128 2.836731 0.000000 6 N 5.892392 5.216092 6.255417 3.095425 1.350085 7 N 7.619864 5.391450 5.667729 4.469739 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364279 9 N 9.351799 12.709408 13.192515 9.045842 10.163810 10 C 7.179461 5.892450 6.231688 4.054997 2.080883 11 C 6.601105 4.081222 5.237264 3.779111 1.347518 12 C 4.085589 3.020716 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718241 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535972 4.994585 5.905711 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590942 12.288603 8.010111 9.161407 20 C 3.984201 7.639253 9.498605 4.775618 6.034150 21 C 4.702319 8.726758 10.852355 6.096175 7.023306 22 C 6.076496 9.955777 11.653988 6.985400 7.936031 23 C 6.767349 10.230072 11.244396 6.794667 7.990441 24 C 6.296806 9.323608 9.942841 5.638560 7.133558 25 C 4.981338 8.001698 9.000063 4.499700 6.108513 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917098 2.344368 3.608288 4.794485 4.743187 31 C 5.596700 1.356071 4.067210 3.683607 3.709830 32 H 7.954264 6.967477 6.899096 4.785023 3.122805 33 H 6.805597 3.486275 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829372 37 H 4.426879 8.731061 11.375581 6.594123 7.267517 38 H 6.775036 10.816708 12.700922 8.005893 8.782187 39 H 7.122250 9.768117 9.788093 5.827882 7.466620 40 H 4.922786 7.383795 7.992943 3.651852 5.615045 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146332 43 H 7.354623 2.554323 4.508660 5.764023 5.476172 44 H 4.164293 2.314246 6.132165 3.359784 2.074627 45 H 3.481094 3.835660 6.773971 2.735913 2.038921 46 H 4.215619 4.653039 5.478079 2.613222 5.170096 47 H 3.470082 4.394506 6.577953 3.936960 5.960058 48 H 4.611223 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409208 6.406664 0.000000 9 N 9.158932 11.224318 7.634765 0.000000 10 C 1.321493 1.358091 5.699098 9.908406 0.000000 11 C 2.204736 1.319930 5.655033 11.321304 2.084722 12 C 2.427756 3.601762 3.378370 10.062861 3.467303 13 C 3.305711 4.411514 2.978561 10.030035 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363447 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979699 8.013036 2.306442 7.761698 7.296504 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220283 10.347231 6.488971 1.162684 9.055905 20 C 5.585041 7.826861 2.462587 5.394848 6.797292 21 C 6.485837 8.745953 3.731877 4.832666 7.653250 22 C 7.216278 9.466084 4.877219 3.510044 8.270831 23 C 7.159015 9.356829 5.091051 2.592507 8.116384 24 C 6.348190 8.498210 4.251780 3.513082 7.307253 25 C 5.511296 7.695711 2.870737 4.835946 6.608243 26 C 4.061642 4.396077 4.436532 11.371205 4.692275 27 C 4.445007 4.492914 5.196915 11.546145 4.820962 28 C 5.540769 5.088470 6.546516 12.862525 5.686709 29 C 6.233798 5.569522 7.218165 13.948926 6.370599 30 C 5.967480 5.487225 6.696535 13.814740 6.273239 31 C 4.950142 4.922775 5.370145 12.591620 5.485173 32 H 2.100013 2.149920 6.310256 9.592478 1.081600 33 H 3.233526 2.147043 6.159784 12.272524 3.144870 34 H 3.195937 4.960896 1.948205 8.181633 4.320569 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845867 8.901782 3.349730 7.715263 8.146556 37 H 6.841767 9.064164 4.071615 5.636331 8.036681 38 H 8.041090 10.273482 5.836193 3.489287 9.063510 39 H 6.622171 8.649424 4.892462 3.495360 7.458107 40 H 5.113633 7.185512 2.522722 5.651199 6.186930 41 H 4.224864 4.530430 4.941352 10.740952 4.604358 42 H 7.184551 6.300255 8.291609 14.951846 7.201573 43 H 6.762873 6.169274 7.455340 14.724572 7.046106 44 H 3.255140 3.966814 4.099973 10.999739 4.117017 45 H 2.502611 4.183026 2.764902 9.243803 3.735768 46 H 5.630405 6.945449 2.992432 9.638439 6.652173 47 H 6.629850 7.923925 3.467626 10.533776 7.737184 48 H 6.094500 6.953718 4.181371 11.328568 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206087 4.787701 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358174 8.983867 8.944989 8.925042 9.262460 20 C 7.370167 5.371394 5.292236 4.935460 5.478754 21 C 8.355624 6.411070 6.535334 6.147798 6.770607 22 C 9.234047 7.494129 7.604142 7.346406 7.885148 23 C 9.239052 7.691969 7.643399 7.547168 7.933274 24 C 8.355042 6.849501 6.613082 6.601598 6.869286 25 C 7.379515 5.649074 5.356431 5.239245 5.559543 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720396 5.084928 4.352898 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332834 2.645472 1.924003 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126064 5.746095 5.880046 4.951643 5.674295 37 H 8.595713 6.557792 6.822909 6.312847 7.049853 38 H 10.069753 8.353928 8.565226 8.278073 8.865379 39 H 8.606201 7.310126 6.956994 7.078422 7.210529 40 H 6.832098 5.163029 4.640585 4.613824 4.785023 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553792 6.132875 5.436723 6.177139 6.065356 43 H 5.064018 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217203 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732515 7.881490 6.995810 8.833139 7.081978 33 H 5.738243 7.638315 7.222412 11.280747 8.078414 34 H 2.456342 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867997 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878810 44 H 3.395146 5.153367 5.022546 9.905022 6.144474 45 H 2.546481 3.916784 3.536381 8.150688 4.488624 46 H 2.767613 4.804080 4.193190 8.574687 5.087844 47 H 2.691683 4.484082 4.393338 9.424753 5.576532 48 H 3.436137 5.708149 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051075 7.944760 6.731764 27 C 8.715144 9.626734 9.389008 8.169852 7.082016 28 C 10.098551 11.010798 10.749377 9.508536 8.444374 29 C 10.856272 11.868251 11.733482 10.547275 9.401761 30 C 10.335028 11.446582 11.474312 10.382459 9.148601 31 C 8.979828 10.114780 10.203106 9.163141 7.898181 32 H 7.841790 8.290653 8.035517 7.286037 6.779472 33 H 9.094836 10.055943 10.113115 9.207932 8.153743 34 H 5.126631 6.019101 5.867295 4.751563 3.563627 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697488 7.426858 6.440295 42 H 11.933866 12.934985 12.771597 11.564896 10.440974 43 H 11.062547 12.226341 12.337341 11.291446 10.024920 44 H 7.106650 8.266954 8.584617 7.808171 6.570870 45 H 5.425577 6.531682 6.839287 6.122472 4.929050 46 H 6.445984 7.431456 7.308710 6.148437 4.918944 47 H 6.776861 7.930189 8.081781 7.112775 5.802190 48 H 7.834091 8.936224 8.936441 7.821892 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280133 7.282972 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342892 9.153841 10.523881 11.167569 10.521972 38 H 10.066870 10.649194 12.035372 12.863339 12.395634 39 H 8.171901 8.212944 9.498108 10.629509 10.606107 40 H 5.914409 6.148784 7.488471 8.494815 8.333456 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951176 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851833 8.679537 8.565714 5.249572 5.203898 37 H 9.143913 8.289933 9.273599 5.652638 6.815314 38 H 11.048053 9.038323 10.897428 7.041301 8.943659 39 H 9.463318 7.351635 9.479826 5.038515 8.087408 40 H 7.142081 6.430461 7.563316 2.781872 5.629949 41 H 3.369128 5.308145 4.159715 3.167093 4.521332 42 H 3.390762 8.069721 4.830284 6.932729 6.061384 43 H 2.135737 8.075737 4.155200 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249163 7.395446 6.230512 2.672559 3.062344 47 H 4.431903 8.581354 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819084 10.110483 7.368300 5.462758 42 H 11.093418 12.250867 13.935312 11.606000 9.513806 43 H 9.719746 11.166016 13.144042 11.567545 9.251543 44 H 6.045254 7.113580 9.073862 8.325037 6.127934 45 H 4.822898 5.519197 7.348698 6.698140 4.618159 46 H 5.815411 6.883755 8.458293 6.373353 4.036092 47 H 5.374405 6.967077 8.861962 7.529222 5.141369 48 H 6.704210 8.114516 9.926688 8.087063 5.700460 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823010735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000012 -0.000014 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2872 882. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000000951 -0.000000839 2 9 -0.000000002 -0.000000198 -0.000000190 3 9 0.000000934 0.000001282 0.000000546 4 8 0.000000194 0.000000345 0.000000114 5 7 -0.000000490 0.000000333 0.000000378 6 7 -0.000000608 0.000000326 0.000000864 7 7 -0.000001001 0.000000713 0.000000943 8 7 0.000000056 -0.000000387 -0.000000165 9 7 -0.000000272 -0.000000125 0.000000150 10 6 -0.000000875 0.000000499 0.000001103 11 6 -0.000000598 0.000000587 0.000000734 12 6 -0.000000505 -0.000000161 0.000000197 13 6 0.000000224 0.000000190 0.000000007 14 6 0.000000256 -0.000000345 -0.000000308 15 6 0.000000808 -0.000000143 -0.000000551 16 6 -0.000000068 -0.000000428 -0.000000541 17 6 -0.000000106 -0.000000976 -0.000000718 18 6 -0.000000114 -0.000000663 -0.000000434 19 6 -0.000000279 -0.000000169 0.000000024 20 6 -0.000000132 -0.000000496 -0.000000408 21 6 -0.000000440 -0.000000726 -0.000000468 22 6 -0.000000455 -0.000000635 -0.000000254 23 6 -0.000000300 -0.000000248 -0.000000181 24 6 -0.000000054 -0.000000003 -0.000000152 25 6 0.000000065 -0.000000184 -0.000000061 26 6 0.000000323 0.000000309 0.000000110 27 6 0.000000546 0.000000708 0.000000267 28 6 0.000000708 0.000000887 0.000000412 29 6 0.000000647 0.000000768 0.000000269 30 6 0.000000431 0.000000377 0.000000055 31 6 0.000000248 0.000000152 0.000000046 32 1 -0.000000932 0.000000796 0.000001238 33 1 -0.000000536 0.000000369 0.000000738 34 1 0.000000136 0.000000175 0.000000055 35 1 0.000000160 -0.000000439 -0.000000474 36 1 -0.000000370 -0.000001250 -0.000000833 37 1 -0.000000651 -0.000001000 -0.000000508 38 1 -0.000000692 -0.000000833 -0.000000305 39 1 0.000000189 0.000000235 0.000000112 40 1 0.000000261 0.000000038 -0.000000086 41 1 0.000000587 0.000000834 0.000000362 42 1 0.000000786 0.000000925 0.000000351 43 1 0.000000344 0.000000244 0.000000001 44 1 -0.000000460 -0.000000223 0.000000099 45 1 -0.000000509 -0.000000218 0.000000099 46 1 0.000000850 0.000000071 -0.000000462 47 1 0.000000862 -0.000000379 -0.000000827 48 1 0.000000911 0.000000016 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000042 Search for a local minimum. Step number 214 out of a maximum of 270 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 214 DE= 2.77D-11 DEPred=-1.70D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.52600720D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003894 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 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0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.826450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975980 6.687838 2 9 0 -2.023079 10.801299 2.789507 3 9 0 2.366691 9.389064 -0.064349 4 8 0 1.086732 8.437001 4.451647 5 7 0 1.114458 11.198087 5.101789 6 7 0 2.091480 10.926254 5.993004 7 7 0 2.730184 12.591063 4.598077 8 7 0 -0.482869 7.381283 6.490169 9 7 0 3.758067 4.204087 11.986488 10 6 0 3.034020 11.786257 5.648973 11 6 0 1.514380 12.187892 4.279503 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334931 4.370520 15 6 0 -1.352021 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180338 7.281647 8.048485 18 6 0 -0.859624 7.036331 7.770414 19 6 0 2.978123 4.688837 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105058 6.381637 10.065758 22 6 0 0.823522 5.805778 10.917172 23 6 0 2.016626 5.283145 10.397744 24 6 0 2.264208 5.348823 9.020058 25 6 0 1.326449 5.924055 8.176591 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956448 28 6 0 1.280414 9.737414 0.642403 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814914 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973719 11.838123 6.182014 33 1 0 0.894706 12.578366 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730387 7.073650 8.954863 37 1 0 -1.012185 6.804235 10.485768 38 1 0 0.637341 5.764915 11.985037 39 1 0 3.188270 4.946505 8.618747 40 1 0 1.513895 5.969434 7.109676 41 1 0 1.956515 8.704841 2.401823 42 1 0 0.423449 10.832039 -0.994593 43 1 0 -1.610090 11.470824 0.359334 44 1 0 -0.937222 11.094416 4.812065 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462516 6.499239 3.630772 47 1 0 -2.238516 6.494174 3.634457 48 1 0 -1.357593 7.412350 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432435 3.917681 5.615125 2.836732 0.000000 6 N 5.892368 5.216091 6.255415 3.095429 1.350085 7 N 7.619836 5.391445 5.667728 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364292 9 N 9.351797 12.709419 13.192520 9.045851 10.163847 10 C 7.179435 5.892447 6.231686 4.055001 2.080882 11 C 6.601076 4.081218 5.237263 3.779114 1.347518 12 C 4.085563 3.020717 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718258 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905692 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590951 12.288607 8.010118 9.161441 20 C 3.984200 7.639255 9.498605 4.775619 6.034161 21 C 4.702320 8.726744 10.852338 6.096157 7.023276 22 C 6.076496 9.955768 11.653974 6.985386 7.936014 23 C 6.767347 10.230079 11.244399 6.794672 7.990468 24 C 6.296803 9.323631 9.942862 5.638587 7.133628 25 C 4.981335 8.001720 9.000083 4.499730 6.108581 26 C 5.261456 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596690 1.356071 4.067210 3.683607 3.709827 32 H 7.954241 6.967474 6.899093 4.785028 3.122804 33 H 6.805568 3.486269 4.993075 4.257191 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188615 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239287 10.615438 6.058719 6.829348 37 H 4.426881 8.731029 11.375549 6.594088 7.267447 38 H 6.775037 10.816690 12.700898 8.005870 8.782147 39 H 7.122246 9.768152 9.788129 5.827927 7.466724 40 H 4.922780 7.383831 7.992982 3.651913 5.615155 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354613 2.554323 4.508660 5.764023 5.476169 44 H 4.164260 2.314247 6.132167 3.359784 2.074628 45 H 3.481066 3.835663 6.773969 2.735911 2.038921 46 H 4.215635 4.653043 5.478086 2.613222 5.170098 47 H 3.470110 4.394506 6.577954 3.936960 5.960059 48 H 4.611239 3.475405 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409224 6.406678 0.000000 9 N 9.158979 11.224372 7.634765 0.000000 10 C 1.321493 1.358091 5.699115 9.908464 0.000000 11 C 2.204736 1.319930 5.655045 11.321347 2.084722 12 C 2.427756 3.601762 3.378378 10.062884 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173261 10.363428 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954642 17 C 5.979681 8.013017 2.306442 7.761695 7.296485 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220327 10.347279 6.488971 1.162684 9.055956 20 C 5.585056 7.826876 2.462587 5.394847 6.797309 21 C 6.485804 8.745920 3.731872 4.832666 7.653217 22 C 7.216261 9.466066 4.877215 3.510044 8.270813 23 C 7.159051 9.356867 5.091051 2.592507 8.116427 24 C 6.348277 8.498299 4.251783 3.513082 7.307351 25 C 5.511381 7.695793 2.870742 4.835946 6.608333 26 C 4.061642 4.396075 4.436535 11.371213 4.692274 27 C 4.445006 4.492913 5.196917 11.546152 4.820961 28 C 5.540767 5.088467 6.546517 12.862532 5.686707 29 C 6.233795 5.569518 7.218166 13.948933 6.370595 30 C 5.967477 5.487219 6.696536 13.814749 6.273235 31 C 4.950140 4.922771 5.370147 12.591629 5.485170 32 H 2.100013 2.149920 6.310274 9.592546 1.081600 33 H 3.233526 2.147043 6.159793 12.272562 3.144870 34 H 3.195949 4.960907 1.948208 8.181640 4.320582 35 H 5.083253 6.149409 3.323127 10.952243 6.148008 36 H 6.845843 8.901756 3.349730 7.715257 8.146531 37 H 6.841689 9.064084 4.071606 5.636332 8.036598 38 H 8.041045 10.273435 5.836188 3.489287 9.063462 39 H 6.622301 8.649560 4.892468 3.495359 7.458254 40 H 5.113768 7.185642 2.522731 5.651199 6.187072 41 H 4.224864 4.530432 4.941353 10.740958 4.604359 42 H 7.184547 6.300250 8.291610 14.951853 7.201568 43 H 6.762871 6.169267 7.455341 14.724581 7.046101 44 H 3.255139 3.966814 4.099978 10.999760 4.117016 45 H 2.502610 4.183025 2.764912 9.243825 3.735766 46 H 5.630408 6.945454 2.992418 9.638414 6.652177 47 H 6.629853 7.923926 3.467615 10.533752 7.737187 48 H 6.094500 6.953718 4.181361 11.328548 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787682 4.820748 3.915364 4.675152 18 C 6.660400 4.388097 4.276857 3.672041 4.348345 19 C 10.358212 8.983887 8.944998 8.925040 9.262442 20 C 7.370178 5.371399 5.292237 4.935458 5.478745 21 C 8.355593 6.411043 6.535317 6.147791 6.770606 22 C 9.234030 7.494113 7.604130 7.346401 7.885142 23 C 9.239083 7.691986 7.643406 7.547166 7.933258 24 C 8.355116 6.849547 6.613107 6.601600 6.869261 25 C 7.379584 5.649122 5.356458 5.239249 5.559519 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332843 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126039 5.746072 5.880037 4.951644 5.674306 37 H 8.595640 6.557733 6.822873 6.312835 7.049858 38 H 10.069711 8.353895 8.565204 8.278065 8.865378 39 H 8.606313 7.310197 6.957034 7.078428 7.210497 40 H 6.832210 5.163109 4.640636 4.613832 4.784988 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177139 6.065360 43 H 5.064013 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579041 8.991055 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508988 7.774888 32 H 6.732517 7.881472 6.995815 8.833199 7.081998 33 H 5.738238 7.638294 7.222409 11.280780 8.078422 34 H 2.456341 4.208231 3.193651 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791646 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644165 9.878810 44 H 3.395139 5.153344 5.022539 9.905041 6.144476 45 H 2.546478 3.916762 3.536377 8.150707 4.488629 46 H 2.767613 4.804088 4.193184 8.574663 5.087831 47 H 2.691685 4.484099 4.393338 9.424731 5.576523 48 H 3.436137 5.708157 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051081 7.944784 6.731787 27 C 8.715127 9.626720 9.389013 8.169874 7.082040 28 C 10.098534 11.010785 10.749381 9.508558 8.444395 29 C 10.856255 11.868239 11.733486 10.547296 9.401781 30 C 10.335013 11.446571 11.474317 10.382481 9.148621 31 C 8.979812 10.114769 10.203112 9.163164 7.898203 32 H 7.841756 8.290636 8.035566 7.286147 6.779571 33 H 9.094806 10.055925 10.113141 9.207997 8.153803 34 H 5.126613 6.019089 5.867300 4.751589 3.563657 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269418 9.066389 8.697492 7.426881 6.440319 42 H 11.933850 12.934972 12.771601 11.564916 10.440993 43 H 11.062533 12.226331 12.337346 11.291467 10.024940 44 H 7.106622 8.266937 8.584631 7.808213 6.570911 45 H 5.425548 6.531665 6.839304 6.122520 4.929100 46 H 6.445980 7.431447 7.308689 6.148404 4.918912 47 H 6.776869 7.930190 8.081762 7.112738 5.802154 48 H 7.834088 8.936216 8.936424 7.821869 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508008 7.280129 7.282968 33 H 3.139216 3.621659 4.036801 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342858 9.153807 10.523848 11.167536 10.521940 38 H 10.066848 10.649171 12.035349 12.863317 12.395614 39 H 8.171940 8.212983 9.498146 10.629545 10.606142 40 H 5.914453 6.148828 7.488511 8.494852 8.333493 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655702 4.738558 5.443714 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133148 4.160087 0.000000 34 H 4.437306 4.951190 4.913309 0.000000 35 H 2.828816 7.122951 4.811885 3.496324 0.000000 36 H 7.851825 8.679513 8.565688 5.249566 5.203898 37 H 9.143880 8.289848 9.273530 5.652605 6.815303 38 H 11.048033 9.038272 10.897388 7.041280 8.943654 39 H 9.463354 7.351802 9.479926 5.038556 8.087418 40 H 7.142120 6.430614 7.563414 2.781934 5.629959 41 H 3.369128 5.308146 4.159716 3.167092 4.521331 42 H 3.390762 8.069716 4.830280 6.932728 6.061382 43 H 2.135737 8.075732 4.155194 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015036 46 H 4.249168 7.395452 6.230515 2.672550 3.062344 47 H 4.431904 8.581359 6.845221 3.908530 2.517634 48 H 3.069278 7.893230 5.738728 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819051 10.110459 7.368341 5.462806 42 H 11.093415 12.250835 13.935290 11.606035 9.513841 43 H 9.719739 11.165985 13.144022 11.567579 9.251578 44 H 6.045227 7.113521 9.073828 8.325101 6.128004 45 H 4.822873 5.519134 7.348663 6.698211 4.618241 46 H 5.815421 6.883758 8.458289 6.373312 4.036045 47 H 5.374426 6.967101 8.861973 7.529172 5.141312 48 H 6.704221 8.114518 9.926684 8.087034 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819915069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000015 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2457 1410. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 -0.000000999 -0.000000694 2 9 0.000000014 -0.000000200 -0.000000155 3 9 0.000000959 0.000001259 0.000000548 4 8 0.000000275 0.000000301 0.000000182 5 7 -0.000000681 0.000000133 0.000000712 6 7 -0.000000785 0.000000390 0.000000528 7 7 -0.000000596 0.000000696 0.000001218 8 7 0.000000068 -0.000000304 -0.000000501 9 7 -0.000000361 -0.000000042 0.000000069 10 6 -0.000000781 0.000000771 0.000000944 11 6 -0.000000690 0.000000307 0.000000793 12 6 -0.000000275 0.000000046 0.000000149 13 6 -0.000000015 -0.000000016 0.000000019 14 6 0.000000293 -0.000000163 -0.000000452 15 6 0.000000721 -0.000000112 -0.000000553 16 6 0.000000232 -0.000000543 -0.000000387 17 6 -0.000000377 -0.000000977 -0.000000685 18 6 -0.000000129 -0.000000561 -0.000000486 19 6 -0.000000276 -0.000000188 0.000000018 20 6 -0.000000209 -0.000000511 -0.000000261 21 6 -0.000000448 -0.000000782 -0.000000320 22 6 -0.000000523 -0.000000655 -0.000000300 23 6 -0.000000195 -0.000000319 -0.000000026 24 6 0.000000112 -0.000000058 0.000000055 25 6 0.000000059 -0.000000094 -0.000000258 26 6 0.000000272 0.000000328 0.000000089 27 6 0.000000541 0.000000684 0.000000304 28 6 0.000000720 0.000000927 0.000000325 29 6 0.000000657 0.000000742 0.000000277 30 6 0.000000389 0.000000379 0.000000121 31 6 0.000000230 0.000000183 -0.000000032 32 1 -0.000000985 0.000000772 0.000001216 33 1 -0.000000613 0.000000461 0.000000630 34 1 0.000000170 0.000000156 0.000000059 35 1 0.000000182 -0.000000426 -0.000000470 36 1 -0.000000388 -0.000001223 -0.000000860 37 1 -0.000000615 -0.000001070 -0.000000539 38 1 -0.000000697 -0.000000855 -0.000000341 39 1 0.000000232 0.000000265 0.000000079 40 1 0.000000292 0.000000073 -0.000000137 41 1 0.000000605 0.000000814 0.000000368 42 1 0.000000795 0.000000932 0.000000335 43 1 0.000000358 0.000000244 0.000000013 44 1 -0.000000522 -0.000000213 0.000000090 45 1 -0.000000547 -0.000000268 0.000000092 46 1 0.000000902 0.000000055 -0.000000440 47 1 0.000000891 -0.000000360 -0.000000821 48 1 0.000000911 0.000000020 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001259 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000044 Search for a local minimum. Step number 215 out of a maximum of 270 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 215 DE= -1.50D-11 DEPred=-1.83D-11 R= 8.22D-01 Trust test= 8.22D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.89233398D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004080 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.003970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975955 6.687831 2 9 0 -2.023072 10.801316 2.789516 3 9 0 2.366673 9.389046 -0.064360 4 8 0 1.086725 8.436989 4.451641 5 7 0 1.114477 11.198071 5.101789 6 7 0 2.091498 10.926224 5.993001 7 7 0 2.730219 12.591028 4.598076 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758085 4.204136 11.986496 10 6 0 3.034048 11.786217 5.648970 11 6 0 1.514409 12.187872 4.279504 12 6 0 -0.113712 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347737 8.334940 4.370522 15 6 0 -1.352045 7.106944 3.450612 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180351 7.281622 8.048476 18 6 0 -0.859632 7.036327 7.770412 19 6 0 2.978136 4.688876 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105091 6.381581 10.065752 22 6 0 0.823494 5.805733 10.917167 23 6 0 2.016634 5.283171 10.397749 24 6 0 2.264244 5.348908 9.020071 25 6 0 1.326479 5.924128 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280402 9.737404 0.642398 29 6 0 0.304992 10.513590 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973749 11.838071 6.182009 33 1 0 0.894738 12.578356 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961763 4.133342 36 1 0 -2.730404 7.073614 8.954850 37 1 0 -1.012247 6.804122 10.485757 38 1 0 0.637289 5.764824 11.985026 39 1 0 3.188333 4.946645 8.618767 40 1 0 1.513949 5.969552 7.109693 41 1 0 1.956501 8.704823 2.401813 42 1 0 0.423440 10.832039 -0.994594 43 1 0 -1.610088 11.470840 0.359342 44 1 0 -0.937204 11.094422 4.812066 45 1 0 -0.271815 10.114798 6.132280 46 1 0 -0.462543 6.499244 3.630762 47 1 0 -2.238544 6.494192 3.634459 48 1 0 -1.357624 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432463 3.917683 5.615128 2.836730 0.000000 6 N 5.892393 5.216092 6.255418 3.095425 1.350085 7 N 7.619865 5.391451 5.667730 4.469739 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364278 9 N 9.351799 12.709407 13.192515 9.045842 10.163808 10 C 7.179462 5.892450 6.231689 4.054996 2.080883 11 C 6.601106 4.081223 5.237264 3.779110 1.347518 12 C 4.085591 3.020716 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718240 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535972 4.994585 5.905712 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590941 12.288602 8.010110 9.161405 20 C 3.984201 7.639253 9.498605 4.775618 6.034149 21 C 4.702319 8.726759 10.852355 6.096176 7.023307 22 C 6.076496 9.955777 11.653989 6.985400 7.936031 23 C 6.767349 10.230071 11.244396 6.794666 7.990439 24 C 6.296806 9.323607 9.942840 5.638559 7.133555 25 C 4.981338 8.001697 9.000062 4.499698 6.108510 26 C 5.261464 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833951 3.618052 2.350530 4.942726 5.176547 30 C 6.917098 2.344368 3.608288 4.794485 4.743187 31 C 5.596701 1.356071 4.067210 3.683607 3.709830 32 H 7.954265 6.967477 6.899097 4.785023 3.122805 33 H 6.805599 3.486276 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829373 37 H 4.426879 8.731062 11.375583 6.594125 7.267520 38 H 6.775036 10.816708 12.700923 8.005894 8.782188 39 H 7.122250 9.768116 9.788091 5.827880 7.466615 40 H 4.922786 7.383793 7.992941 3.651850 5.615040 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146333 43 H 7.354623 2.554323 4.508660 5.764023 5.476173 44 H 4.164295 2.314245 6.132165 3.359784 2.074628 45 H 3.481095 3.835659 6.773971 2.735913 2.038921 46 H 4.215619 4.653039 5.478078 2.613222 5.170096 47 H 3.470081 4.394505 6.577952 3.936960 5.960058 48 H 4.611223 3.475400 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409206 6.406663 0.000000 9 N 9.158929 11.224315 7.634765 0.000000 10 C 1.321493 1.358091 5.699097 9.908402 0.000000 11 C 2.204736 1.319930 5.655032 11.321301 2.084722 12 C 2.427756 3.601762 3.378369 10.062860 3.467303 13 C 3.305711 4.411514 2.978561 10.030035 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363448 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979700 8.013037 2.306442 7.761698 7.296504 18 C 5.196120 7.335220 1.378391 6.864399 6.497901 19 C 8.220281 10.347228 6.488971 1.162684 9.055901 20 C 5.585039 7.826860 2.462587 5.394848 6.797290 21 C 6.485837 8.745953 3.731878 4.832666 7.653251 22 C 7.216278 9.466084 4.877219 3.510044 8.270830 23 C 7.159012 9.356826 5.091051 2.592507 8.116381 24 C 6.348185 8.498205 4.251780 3.513082 7.307248 25 C 5.511292 7.695706 2.870737 4.835946 6.608238 26 C 4.061643 4.396077 4.436532 11.371204 4.692275 27 C 4.445007 4.492914 5.196915 11.546144 4.820963 28 C 5.540770 5.088471 6.546516 12.862525 5.686710 29 C 6.233798 5.569524 7.218165 13.948925 6.370600 30 C 5.967480 5.487226 6.696534 13.814739 6.273240 31 C 4.950142 4.922776 5.370145 12.591619 5.485174 32 H 2.100013 2.149920 6.310254 9.592474 1.081600 33 H 3.233525 2.147043 6.159784 12.272522 3.144870 34 H 3.195936 4.960895 1.948205 8.181633 4.320568 35 H 5.083249 6.149410 3.323126 10.952241 6.148007 36 H 6.845867 8.901783 3.349730 7.715263 8.146556 37 H 6.841770 9.064167 4.071616 5.636331 8.036683 38 H 8.041091 10.273483 5.836193 3.489287 9.063511 39 H 6.622164 8.649417 4.892462 3.495360 7.458099 40 H 5.113626 7.185505 2.522721 5.651199 6.186923 41 H 4.224864 4.530430 4.941352 10.740952 4.604359 42 H 7.184551 6.300256 8.291609 14.951845 7.201574 43 H 6.762874 6.169275 7.455340 14.724571 7.046107 44 H 3.255140 3.966814 4.099973 10.999738 4.117017 45 H 2.502611 4.183026 2.764901 9.243802 3.735768 46 H 5.630405 6.945449 2.992433 9.638440 6.652172 47 H 6.629849 7.923925 3.467626 10.533777 7.737184 48 H 6.094500 6.953718 4.181371 11.328569 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206088 4.787702 4.820756 3.915364 4.675142 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358171 8.983866 8.944989 8.925042 9.262461 20 C 7.370166 5.371394 5.292236 4.935460 5.478755 21 C 8.355625 6.411071 6.535335 6.147798 6.770607 22 C 9.234047 7.494130 7.604142 7.346407 7.885148 23 C 9.239050 7.691969 7.643399 7.547168 7.933275 24 C 8.355038 6.849499 6.613081 6.601598 6.869287 25 C 7.379511 5.649072 5.356430 5.239245 5.559544 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720397 5.084928 4.352898 5.125935 5.100760 30 C 4.405556 4.397897 3.851229 4.424036 4.641585 31 C 3.710746 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332833 2.645472 1.924003 2.496190 3.096278 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126065 5.746096 5.880046 4.951643 5.674294 37 H 8.595716 6.557794 6.822910 6.312848 7.049852 38 H 10.069755 8.353930 8.565227 8.278073 8.865379 39 H 8.606195 7.310123 6.956992 7.078422 7.210530 40 H 6.832092 5.163025 4.640583 4.613824 4.785024 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553792 6.132875 5.436723 6.177139 6.065356 43 H 5.064019 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763991 2.454114 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560424 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732514 7.881490 6.995809 8.833134 7.081975 33 H 5.738243 7.638316 7.222412 11.280744 8.078414 34 H 2.456342 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516695 8.774824 8.669029 13.644156 9.878809 44 H 3.395147 5.153369 5.022546 9.905022 6.144474 45 H 2.546481 3.916785 3.536381 8.150687 4.488624 46 H 2.767613 4.804079 4.193190 8.574688 5.087845 47 H 2.691683 4.484081 4.393339 9.424754 5.576532 48 H 3.436137 5.708149 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089736 9.051075 7.944759 6.731763 27 C 8.715144 9.626734 9.389008 8.169851 7.082015 28 C 10.098552 11.010798 10.749377 9.508536 8.444373 29 C 10.856272 11.868252 11.733481 10.547274 9.401760 30 C 10.335029 11.446583 11.474312 10.382458 9.148600 31 C 8.979829 10.114781 10.203105 9.163140 7.898180 32 H 7.841790 8.290653 8.035513 7.286030 6.779466 33 H 9.094837 10.055943 10.113113 9.207929 8.153740 34 H 5.126631 6.019101 5.867294 4.751562 3.563626 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269436 9.066404 8.697488 7.426857 6.440294 42 H 11.933867 12.934985 12.771597 11.564895 10.440973 43 H 11.062548 12.226342 12.337340 11.291445 10.024919 44 H 7.106652 8.266955 8.584617 7.808169 6.570868 45 H 5.425579 6.531683 6.839287 6.122470 4.929048 46 H 6.445984 7.431457 7.308711 6.148438 4.918945 47 H 6.776860 7.930189 8.081782 7.112776 5.802192 48 H 7.834091 8.936224 8.936442 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508011 7.280135 7.282973 33 H 3.139219 3.621660 4.036803 4.063080 3.627602 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319309 9.606206 10.030537 9.211750 37 H 8.342893 9.153842 10.523882 11.167570 10.521973 38 H 10.066871 10.649195 12.035373 12.863340 12.395635 39 H 8.171900 8.212943 9.498107 10.629508 10.606105 40 H 5.914407 6.148782 7.488469 8.494813 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323266 3.655696 4.738550 5.443707 5.226120 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951175 4.913302 0.000000 35 H 2.828817 7.122948 4.811889 3.496324 0.000000 36 H 7.851833 8.679537 8.565715 5.249572 5.203898 37 H 9.143914 8.289936 9.273602 5.652639 6.815314 38 H 11.048054 9.038324 10.897429 7.041302 8.943660 39 H 9.463316 7.351626 9.479821 5.038513 8.087408 40 H 7.142079 6.430453 7.563311 2.781869 5.629949 41 H 3.369128 5.308146 4.159715 3.167093 4.521332 42 H 3.390762 8.069723 4.830284 6.932729 6.061383 43 H 2.135737 8.075738 4.155201 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249162 7.395446 6.230512 2.672560 3.062344 47 H 4.431902 8.581354 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819086 10.110484 7.368299 5.462755 42 H 11.093418 12.250868 13.935313 11.605999 9.513804 43 H 9.719746 11.166017 13.144043 11.567543 9.251542 44 H 6.045256 7.113583 9.073863 8.325034 6.127931 45 H 4.822900 5.519200 7.348699 6.698137 4.618155 46 H 5.815411 6.883754 8.458294 6.373355 4.036094 47 H 5.374404 6.967076 8.861962 7.529224 5.141372 48 H 6.704209 8.114516 9.926688 8.087065 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518984 0.000000 45 H 4.568348 7.196538 6.079197 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823147746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000013 -0.000015 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2979 2771. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 -0.000000950 -0.000000843 2 9 -0.000000006 -0.000000195 -0.000000196 3 9 0.000000934 0.000001283 0.000000546 4 8 0.000000185 0.000000352 0.000000102 5 7 -0.000000452 0.000000363 0.000000347 6 7 -0.000000600 0.000000304 0.000000909 7 7 -0.000001048 0.000000709 0.000000911 8 7 0.000000059 -0.000000382 -0.000000155 9 7 -0.000000271 -0.000000127 0.000000151 10 6 -0.000000898 0.000000478 0.000001105 11 6 -0.000000590 0.000000616 0.000000728 12 6 -0.000000515 -0.000000173 0.000000205 13 6 0.000000235 0.000000193 0.000000007 14 6 0.000000254 -0.000000356 -0.000000300 15 6 0.000000813 -0.000000143 -0.000000550 16 6 -0.000000078 -0.000000427 -0.000000553 17 6 -0.000000100 -0.000000971 -0.000000716 18 6 -0.000000115 -0.000000675 -0.000000430 19 6 -0.000000288 -0.000000162 0.000000017 20 6 -0.000000126 -0.000000497 -0.000000413 21 6 -0.000000440 -0.000000723 -0.000000475 22 6 -0.000000439 -0.000000641 -0.000000257 23 6 -0.000000302 -0.000000247 -0.000000187 24 6 -0.000000062 -0.000000002 -0.000000145 25 6 0.000000066 -0.000000188 -0.000000050 26 6 0.000000334 0.000000307 0.000000114 27 6 0.000000544 0.000000709 0.000000267 28 6 0.000000707 0.000000885 0.000000415 29 6 0.000000646 0.000000770 0.000000270 30 6 0.000000432 0.000000376 0.000000055 31 6 0.000000252 0.000000153 0.000000045 32 1 -0.000000927 0.000000795 0.000001242 33 1 -0.000000528 0.000000362 0.000000750 34 1 0.000000129 0.000000178 0.000000052 35 1 0.000000161 -0.000000441 -0.000000473 36 1 -0.000000370 -0.000001251 -0.000000830 37 1 -0.000000655 -0.000000995 -0.000000506 38 1 -0.000000693 -0.000000831 -0.000000304 39 1 0.000000185 0.000000234 0.000000113 40 1 0.000000259 0.000000036 -0.000000086 41 1 0.000000587 0.000000834 0.000000363 42 1 0.000000786 0.000000925 0.000000352 43 1 0.000000345 0.000000244 0.000000000 44 1 -0.000000453 -0.000000224 0.000000102 45 1 -0.000000506 -0.000000213 0.000000105 46 1 0.000000847 0.000000072 -0.000000463 47 1 0.000000861 -0.000000380 -0.000000827 48 1 0.000000911 0.000000016 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000047 Search for a local minimum. Step number 216 out of a maximum of 270 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 216 DE= 2.18D-11 DEPred=-2.00D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.37118790D-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= 2.47670428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004298 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 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0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.225394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975981 6.687839 2 9 0 -2.023079 10.801299 2.789506 3 9 0 2.366692 9.389065 -0.064348 4 8 0 1.086733 8.437001 4.451648 5 7 0 1.114457 11.198088 5.101789 6 7 0 2.091479 10.926256 5.993004 7 7 0 2.730181 12.591065 4.598076 8 7 0 -0.482868 7.381283 6.490169 9 7 0 3.758066 4.204084 11.986487 10 6 0 3.034018 11.786260 5.648972 11 6 0 1.514377 12.187893 4.279503 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334931 4.370519 15 6 0 -1.352019 7.106931 3.450615 16 6 0 -1.466687 7.890381 5.802418 17 6 0 -2.180337 7.281649 8.048485 18 6 0 -0.859623 7.036332 7.770414 19 6 0 2.978122 4.688835 11.273370 20 6 0 0.127342 6.443664 8.683989 21 6 0 -0.105056 6.381640 10.065759 22 6 0 0.823524 5.805780 10.917172 23 6 0 2.016626 5.283143 10.397743 24 6 0 2.264206 5.348819 9.020057 25 6 0 1.326447 5.924052 8.176591 26 6 0 0.056272 9.652059 2.717140 27 6 0 1.174320 9.306653 1.956449 28 6 0 1.280415 9.737414 0.642404 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814913 10.866127 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973718 11.838127 6.182013 33 1 0 0.894703 12.578367 3.484230 34 1 0 0.938640 8.021956 5.322109 35 1 0 -2.212215 8.961745 4.133333 36 1 0 -2.730386 7.073652 8.954863 37 1 0 -1.012182 6.804241 10.485769 38 1 0 0.637343 5.764919 11.985037 39 1 0 3.188266 4.946498 8.618746 40 1 0 1.513892 5.969428 7.109675 41 1 0 1.956516 8.704842 2.401824 42 1 0 0.423450 10.832039 -0.994593 43 1 0 -1.610090 11.470823 0.359333 44 1 0 -0.937223 11.094415 4.812065 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462514 6.499239 3.630773 47 1 0 -2.238514 6.494173 3.634457 48 1 0 -1.357592 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432434 3.917681 5.615125 2.836733 0.000000 6 N 5.892367 5.216090 6.255414 3.095429 1.350085 7 N 7.619835 5.391444 5.667727 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780964 4.364293 9 N 9.351797 12.709419 13.192520 9.045851 10.163850 10 C 7.179434 5.892446 6.231685 4.055002 2.080882 11 C 6.601075 4.081217 5.237262 3.779114 1.347518 12 C 4.085561 3.020718 5.826394 2.423343 1.443769 13 C 4.035291 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718259 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330049 9.535971 4.994580 5.905691 18 C 2.544208 6.351224 8.793632 4.094433 5.323417 19 C 8.192198 11.590952 12.288607 8.010118 9.161443 20 C 3.984200 7.639255 9.498605 4.775619 6.034162 21 C 4.702320 8.726743 10.852337 6.096156 7.023275 22 C 6.076496 9.955767 11.653973 6.985386 7.936014 23 C 6.767347 10.230079 11.244399 6.794673 7.990470 24 C 6.296803 9.323632 9.942863 5.638588 7.133632 25 C 4.981335 8.001721 9.000084 4.499731 6.108585 26 C 5.261455 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643858 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833945 3.618052 2.350530 4.942725 5.176543 30 C 6.917089 2.344368 3.608288 4.794485 4.743183 31 C 5.596690 1.356071 4.067210 3.683607 3.709827 32 H 7.954240 6.967473 6.899092 4.785029 3.122804 33 H 6.805566 3.486268 4.993076 4.257192 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188616 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058719 6.829347 37 H 4.426881 8.731028 11.375548 6.594086 7.267443 38 H 6.775037 10.816689 12.700897 8.005869 8.782145 39 H 7.122246 9.768154 9.788131 5.827930 7.466730 40 H 4.922780 7.383833 7.992984 3.651916 5.615162 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867639 4.506202 2.593014 5.986459 6.146328 43 H 7.354613 2.554323 4.508660 5.764023 5.476169 44 H 4.164258 2.314248 6.132168 3.359784 2.074628 45 H 3.481064 3.835664 6.773969 2.735911 2.038921 46 H 4.215636 4.653043 5.478086 2.613222 5.170098 47 H 3.470112 4.394507 6.577955 3.936960 5.960059 48 H 4.611240 3.475406 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409226 6.406679 0.000000 9 N 9.158982 11.224377 7.634765 0.000000 10 C 1.321493 1.358091 5.699116 9.908468 0.000000 11 C 2.204736 1.319930 5.655046 11.321350 2.084722 12 C 2.427756 3.601762 3.378378 10.062885 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294137 14 C 4.601692 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932298 3.173261 10.363427 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979681 8.013016 2.306443 7.761695 7.296485 18 C 5.196124 7.335222 1.378391 6.864398 6.497906 19 C 8.220330 10.347283 6.488971 1.162684 9.055960 20 C 5.585058 7.826877 2.462587 5.394847 6.797311 21 C 6.485803 8.745919 3.731872 4.832666 7.653216 22 C 7.216261 9.466067 4.877215 3.510044 8.270814 23 C 7.159054 9.356871 5.091051 2.592507 8.116430 24 C 6.348283 8.498305 4.251783 3.513082 7.307358 25 C 5.511386 7.695798 2.870743 4.835946 6.608339 26 C 4.061641 4.396075 4.436535 11.371214 4.692273 27 C 4.445005 4.492913 5.196917 11.546152 4.820960 28 C 5.540766 5.088466 6.546517 12.862532 5.686705 29 C 6.233794 5.569516 7.218166 13.948934 6.370593 30 C 5.967477 5.487218 6.696536 13.814749 6.273234 31 C 4.950140 4.922770 5.370148 12.591630 5.485169 32 H 2.100013 2.149920 6.310276 9.592551 1.081600 33 H 3.233526 2.147043 6.159793 12.272565 3.144870 34 H 3.195950 4.960908 1.948208 8.181641 4.320583 35 H 5.083253 6.149409 3.323128 10.952243 6.148009 36 H 6.845842 8.901755 3.349730 7.715256 8.146530 37 H 6.841686 9.064080 4.071605 5.636332 8.036595 38 H 8.041043 10.273434 5.836187 3.489287 9.063461 39 H 6.622308 8.649569 4.892468 3.495359 7.458263 40 H 5.113776 7.185650 2.522732 5.651199 6.187081 41 H 4.224863 4.530432 4.941353 10.740959 4.604359 42 H 7.184546 6.300249 8.291610 14.951853 7.201567 43 H 6.762870 6.169266 7.455341 14.724582 7.046100 44 H 3.255139 3.966813 4.099978 10.999761 4.117016 45 H 2.502610 4.183025 2.764913 9.243826 3.735766 46 H 5.630408 6.945454 2.992417 9.638413 6.652177 47 H 6.629853 7.923926 3.467615 10.533751 7.737187 48 H 6.094500 6.953717 4.181361 11.328547 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787681 4.820747 3.915364 4.675152 18 C 6.660400 4.388096 4.276857 3.672041 4.348345 19 C 10.358214 8.983888 8.944998 8.925040 9.262441 20 C 7.370179 5.371399 5.292237 4.935458 5.478745 21 C 8.355591 6.411041 6.535316 6.147791 6.770605 22 C 9.234030 7.494112 7.604129 7.346400 7.885142 23 C 9.239085 7.691986 7.643406 7.547166 7.933257 24 C 8.355121 6.849550 6.613109 6.601601 6.869260 25 C 7.379589 5.649124 5.356460 5.239249 5.559518 26 C 3.316249 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720392 5.084929 4.352898 5.125936 5.100764 30 C 4.405550 4.397897 3.851229 4.424036 4.641589 31 C 3.710741 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221417 6.623570 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332844 2.645477 1.924004 2.496188 3.096269 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126038 5.746071 5.880037 4.951644 5.674307 37 H 8.595636 6.557730 6.822871 6.312834 7.049859 38 H 10.069710 8.353893 8.565203 8.278064 8.865378 39 H 8.606320 7.310200 6.957036 7.078428 7.210496 40 H 6.832217 5.163113 4.640638 4.613832 4.784986 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553787 6.132876 5.436723 6.177140 6.065360 43 H 5.064012 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304695 1.091569 2.178220 2.725676 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553813 7.385978 28 C 6.130567 8.535668 7.917331 11.890660 8.766155 29 C 6.579041 8.991055 8.560669 12.937365 9.560425 30 C 5.872798 8.217197 7.969606 12.752488 9.104712 31 C 4.530558 6.854906 6.616138 11.508989 7.774888 32 H 6.732518 7.881472 6.995816 8.833204 7.082000 33 H 5.738238 7.638293 7.222408 11.280782 8.078423 34 H 2.456341 4.208231 3.193650 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791646 6.922746 42 H 7.643646 10.057944 9.637376 13.955939 10.631109 43 H 6.516694 8.774817 8.669027 13.644165 9.878810 44 H 3.395138 5.153342 5.022538 9.905041 6.144476 45 H 2.546478 3.916761 3.536377 8.150708 4.488629 46 H 2.767613 4.804088 4.193184 8.574662 5.087830 47 H 2.691685 4.484100 4.393338 9.424730 5.576523 48 H 3.436137 5.708158 5.405108 10.243389 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045114 9.089723 9.051081 7.944785 6.731789 27 C 8.715126 9.626720 9.389013 8.169875 7.082041 28 C 10.098533 11.010784 10.749381 9.508559 8.444396 29 C 10.856255 11.868238 11.733486 10.547297 9.401783 30 C 10.335012 11.446570 11.474318 10.382482 9.148623 31 C 8.979812 10.114769 10.203112 9.163165 7.898204 32 H 7.841756 8.290637 8.035571 7.286155 6.779577 33 H 9.094804 10.055925 10.113143 9.208001 8.153807 34 H 5.126612 6.019088 5.867300 4.751590 3.563659 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933483 4.253049 5.274651 5.284434 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269417 9.066388 8.697492 7.426883 6.440320 42 H 11.933849 12.934972 12.771601 11.564917 10.440994 43 H 11.062532 12.226330 12.337347 11.291468 10.024941 44 H 7.106620 8.266935 8.584632 7.808215 6.570913 45 H 5.425546 6.531664 6.839304 6.122522 4.929102 46 H 6.445979 7.431446 7.308688 6.148402 4.918911 47 H 6.776869 7.930190 8.081761 7.112736 5.802152 48 H 7.834088 8.936216 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508006 7.280127 7.282966 33 H 3.139216 3.621659 4.036801 4.063075 3.627595 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302248 8.319305 9.606203 10.030532 9.211743 37 H 8.342856 9.153806 10.523846 11.167535 10.521938 38 H 10.066847 10.649169 12.035348 12.863316 12.395613 39 H 8.171942 8.212986 9.498147 10.629547 10.606144 40 H 5.914456 6.148831 7.488513 8.494854 8.333495 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655703 4.738558 5.443715 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411113 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133147 4.160087 0.000000 34 H 4.437306 4.951191 4.913310 0.000000 35 H 2.828816 7.122951 4.811884 3.496324 0.000000 36 H 7.851825 8.679512 8.565687 5.249566 5.203898 37 H 9.143878 8.289845 9.273526 5.652603 6.815302 38 H 11.048032 9.038271 10.897386 7.041279 8.943654 39 H 9.463356 7.351813 9.479932 5.038559 8.087418 40 H 7.142122 6.430624 7.563420 2.781938 5.629960 41 H 3.369128 5.308145 4.159717 3.167092 4.521331 42 H 3.390762 8.069715 4.830279 6.932728 6.061382 43 H 2.135737 8.075731 4.155193 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015037 46 H 4.249168 7.395452 6.230515 2.672549 3.062344 47 H 4.431904 8.581359 6.845220 3.908530 2.517634 48 H 3.069278 7.893230 5.738728 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757933 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819049 10.110458 7.368343 5.462808 42 H 11.093414 12.250833 13.935289 11.606037 9.513843 43 H 9.719739 11.165983 13.144021 11.567581 9.251580 44 H 6.045225 7.113517 9.073826 8.325105 6.128007 45 H 4.822872 5.519130 7.348661 6.698215 4.618245 46 H 5.815422 6.883758 8.458289 6.373310 4.036043 47 H 5.374427 6.967102 8.861973 7.529169 5.141309 48 H 6.704221 8.114519 9.926684 8.087032 5.700428 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399383 6.061015 4.768275 4.400703 47 H 4.899462 6.879770 5.990693 4.923652 4.818293 48 H 3.557225 5.138041 4.550295 4.421020 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819751047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000013 0.000016 -0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 -0.000001000 -0.000000689 2 9 0.000000020 -0.000000203 -0.000000148 3 9 0.000000960 0.000001257 0.000000548 4 8 0.000000286 0.000000293 0.000000197 5 7 -0.000000722 0.000000103 0.000000744 6 7 -0.000000793 0.000000412 0.000000481 7 7 -0.000000549 0.000000697 0.000001254 8 7 0.000000066 -0.000000308 -0.000000513 9 7 -0.000000362 -0.000000039 0.000000068 10 6 -0.000000754 0.000000796 0.000000941 11 6 -0.000000701 0.000000276 0.000000798 12 6 -0.000000263 0.000000060 0.000000140 13 6 -0.000000029 -0.000000023 0.000000019 14 6 0.000000295 -0.000000150 -0.000000461 15 6 0.000000714 -0.000000113 -0.000000555 16 6 0.000000245 -0.000000545 -0.000000374 17 6 -0.000000381 -0.000000982 -0.000000689 18 6 -0.000000129 -0.000000551 -0.000000485 19 6 -0.000000266 -0.000000196 0.000000027 20 6 -0.000000214 -0.000000510 -0.000000258 21 6 -0.000000449 -0.000000785 -0.000000313 22 6 -0.000000540 -0.000000649 -0.000000297 23 6 -0.000000192 -0.000000321 -0.000000021 24 6 0.000000121 -0.000000060 0.000000049 25 6 0.000000056 -0.000000088 -0.000000269 26 6 0.000000260 0.000000331 0.000000084 27 6 0.000000543 0.000000683 0.000000305 28 6 0.000000721 0.000000931 0.000000321 29 6 0.000000658 0.000000740 0.000000275 30 6 0.000000387 0.000000380 0.000000123 31 6 0.000000226 0.000000183 -0.000000032 32 1 -0.000000990 0.000000772 0.000001213 33 1 -0.000000621 0.000000469 0.000000620 34 1 0.000000177 0.000000153 0.000000063 35 1 0.000000182 -0.000000424 -0.000000471 36 1 -0.000000389 -0.000001222 -0.000000863 37 1 -0.000000612 -0.000001075 -0.000000541 38 1 -0.000000697 -0.000000857 -0.000000342 39 1 0.000000237 0.000000266 0.000000077 40 1 0.000000295 0.000000075 -0.000000138 41 1 0.000000605 0.000000814 0.000000367 42 1 0.000000795 0.000000933 0.000000333 43 1 0.000000358 0.000000244 0.000000014 44 1 -0.000000530 -0.000000213 0.000000086 45 1 -0.000000551 -0.000000273 0.000000085 46 1 0.000000906 0.000000054 -0.000000439 47 1 0.000000892 -0.000000358 -0.000000821 48 1 0.000000911 0.000000021 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000050 Search for a local minimum. Step number 217 out of a maximum of 270 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 217 DE= 1.86D-11 DEPred=-2.23D-11 R=-8.38D-01 Trust test=-8.38D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.87718042D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004521 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 -0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.464223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975954 6.687830 2 9 0 -2.023072 10.801317 2.789516 3 9 0 2.366672 9.389044 -0.064360 4 8 0 1.086724 8.436988 4.451641 5 7 0 1.114478 11.198070 5.101790 6 7 0 2.091499 10.926223 5.993002 7 7 0 2.730221 12.591026 4.598077 8 7 0 -0.482874 7.381295 6.490173 9 7 0 3.758087 4.204139 11.986497 10 6 0 3.034049 11.786215 5.648970 11 6 0 1.514411 12.187871 4.279504 12 6 0 -0.113711 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168440 14 6 0 -1.347737 8.334941 4.370522 15 6 0 -1.352047 7.106945 3.450612 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180352 7.281621 8.048476 18 6 0 -0.859632 7.036326 7.770412 19 6 0 2.978137 4.688878 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105093 6.381579 10.065752 22 6 0 0.823493 5.805731 10.917167 23 6 0 2.016634 5.283173 10.397749 24 6 0 2.264246 5.348913 9.020071 25 6 0 1.326480 5.924132 8.176603 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174308 9.306641 1.956442 28 6 0 1.280401 9.737403 0.642397 29 6 0 0.304991 10.513590 0.034950 30 6 0 -0.814915 10.866137 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973750 11.838068 6.182010 33 1 0 0.894741 12.578355 3.484234 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212220 8.961764 4.133343 36 1 0 -2.730405 7.073612 8.954849 37 1 0 -1.012251 6.804117 10.485756 38 1 0 0.637286 5.764819 11.985025 39 1 0 3.188336 4.946653 8.618768 40 1 0 1.513952 5.969558 7.109694 41 1 0 1.956500 8.704822 2.401812 42 1 0 0.423439 10.832039 -0.994595 43 1 0 -1.610088 11.470841 0.359342 44 1 0 -0.937203 11.094423 4.812066 45 1 0 -0.271815 10.114798 6.132280 46 1 0 -0.462545 6.499244 3.630761 47 1 0 -2.238545 6.494193 3.634459 48 1 0 -1.357625 7.412367 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647766 4.245414 4.789462 0.000000 5 N 5.432465 3.917684 5.615129 2.836730 0.000000 6 N 5.892394 5.216092 6.255419 3.095425 1.350085 7 N 7.619867 5.391451 5.667731 4.469738 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364277 9 N 9.351799 12.709406 13.192515 9.045841 10.163805 10 C 7.179463 5.892451 6.231691 4.054996 2.080883 11 C 6.601108 4.081224 5.237264 3.779110 1.347518 12 C 4.085592 3.020716 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718239 3.812572 5.602846 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330060 9.535973 4.994585 5.905713 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590940 12.288602 8.010110 9.161403 20 C 3.984201 7.639253 9.498605 4.775618 6.034148 21 C 4.702319 8.726759 10.852356 6.096177 7.023309 22 C 6.076496 9.955778 11.653990 6.985401 7.936032 23 C 6.767349 10.230071 11.244396 6.794666 7.990437 24 C 6.296806 9.323606 9.942840 5.638557 7.133550 25 C 4.981338 8.001696 9.000061 4.499697 6.108506 26 C 5.261464 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592380 4.081050 1.341955 4.029755 4.695451 29 C 7.833951 3.618052 2.350530 4.942726 5.176548 30 C 6.917098 2.344368 3.608288 4.794485 4.743188 31 C 5.596701 1.356071 4.067210 3.683607 3.709831 32 H 7.954266 6.967478 6.899099 4.785022 3.122805 33 H 6.805601 3.486277 4.993076 4.257189 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188605 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239298 10.615439 6.058725 6.829374 37 H 4.426879 8.731064 11.375584 6.594127 7.267524 38 H 6.775035 10.816709 12.700924 8.005895 8.782190 39 H 7.122250 9.768114 9.788089 5.827878 7.466608 40 H 4.922787 7.383791 7.992939 3.651846 5.615033 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146333 43 H 7.354623 2.554323 4.508660 5.764024 5.476173 44 H 4.164298 2.314245 6.132164 3.359784 2.074628 45 H 3.481097 3.835659 6.773971 2.735914 2.038921 46 H 4.215618 4.653038 5.478078 2.613222 5.170096 47 H 3.470079 4.394505 6.577952 3.936961 5.960058 48 H 4.611222 3.475400 4.884448 3.350822 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406661 0.000000 9 N 9.158925 11.224310 7.634765 0.000000 10 C 1.321493 1.358091 5.699095 9.908398 0.000000 11 C 2.204736 1.319930 5.655031 11.321298 2.084722 12 C 2.427756 3.601762 3.378369 10.062859 3.467303 13 C 3.305711 4.411514 2.978560 10.030034 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173273 10.363449 6.779837 16 C 4.681173 6.415652 1.303872 8.895480 5.954641 17 C 5.979700 8.013038 2.306442 7.761698 7.296504 18 C 5.196119 7.335220 1.378391 6.864400 6.497900 19 C 8.220278 10.347224 6.488971 1.162684 9.055897 20 C 5.585038 7.826858 2.462587 5.394848 6.797288 21 C 6.485838 8.745954 3.731878 4.832666 7.653252 22 C 7.216278 9.466084 4.877219 3.510044 8.270830 23 C 7.159009 9.356823 5.091052 2.592507 8.116378 24 C 6.348179 8.498199 4.251779 3.513082 7.307241 25 C 5.511286 7.695701 2.870737 4.835946 6.608232 26 C 4.061643 4.396078 4.436532 11.371204 4.692276 27 C 4.445008 4.492915 5.196915 11.546144 4.820964 28 C 5.540771 5.088472 6.546516 12.862525 5.686711 29 C 6.233799 5.569525 7.218165 13.948925 6.370601 30 C 5.967481 5.487227 6.696534 13.814739 6.273241 31 C 4.950143 4.922777 5.370145 12.591619 5.485175 32 H 2.100013 2.149920 6.310252 9.592468 1.081600 33 H 3.233525 2.147043 6.159783 12.272519 3.144870 34 H 3.195935 4.960893 1.948205 8.181632 4.320567 35 H 5.083249 6.149410 3.323126 10.952241 6.148007 36 H 6.845868 8.901784 3.349730 7.715263 8.146557 37 H 6.841773 9.064171 4.071616 5.636331 8.036687 38 H 8.041092 10.273485 5.836193 3.489287 9.063513 39 H 6.622156 8.649409 4.892462 3.495360 7.458090 40 H 5.113618 7.185498 2.522721 5.651199 6.186914 41 H 4.224865 4.530431 4.941352 10.740952 4.604360 42 H 7.184552 6.300258 8.291609 14.951845 7.201576 43 H 6.762875 6.169276 7.455339 14.724571 7.046108 44 H 3.255140 3.966814 4.099973 10.999737 4.117017 45 H 2.502611 4.183026 2.764900 9.243801 3.735768 46 H 5.630405 6.945449 2.992434 9.638442 6.652172 47 H 6.629849 7.923925 3.467627 10.533778 7.737184 48 H 6.094500 6.953719 4.181372 11.328570 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523794 1.504031 2.481515 17 C 7.206089 4.787703 4.820756 3.915364 4.675142 18 C 6.660400 4.388101 4.276860 3.672043 4.348348 19 C 10.358168 8.983865 8.944989 8.925042 9.262462 20 C 7.370165 5.371394 5.292236 4.935460 5.478755 21 C 8.355626 6.411073 6.535336 6.147799 6.770607 22 C 9.234048 7.494131 7.604143 7.346407 7.885148 23 C 9.239048 7.691968 7.643398 7.547168 7.933276 24 C 8.355033 6.849496 6.613079 6.601598 6.869289 25 C 7.379507 5.649070 5.356428 5.239245 5.559545 26 C 3.316252 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667925 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720398 5.084928 4.352898 5.125935 5.100760 30 C 4.405557 4.397896 3.851229 4.424035 4.641585 31 C 3.710747 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623565 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332832 2.645472 1.924003 2.496191 3.096278 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126067 5.746097 5.880047 4.951643 5.674293 37 H 8.595719 6.557798 6.822912 6.312849 7.049852 38 H 10.069757 8.353932 8.565228 8.278073 8.865380 39 H 8.606188 7.310119 6.956989 7.078422 7.210532 40 H 6.832085 5.163021 4.640580 4.613823 4.785026 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553793 6.132875 5.436723 6.177139 6.065356 43 H 5.064020 5.079076 4.700319 5.098261 5.354075 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802350 24 C 5.543671 4.943057 3.763991 2.454114 2.424421 25 C 4.159895 3.762588 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991060 8.560671 12.937358 9.560424 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530559 6.854914 6.616141 11.508980 7.774887 32 H 6.732514 7.881490 6.995808 8.833130 7.081973 33 H 5.738243 7.638318 7.222412 11.280742 8.078413 34 H 2.456342 4.208236 3.193653 7.119450 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729525 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893434 7.143099 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516695 8.774824 8.669029 13.644156 9.878809 44 H 3.395148 5.153371 5.022547 9.905021 6.144474 45 H 2.546481 3.916786 3.536382 8.150686 4.488624 46 H 2.767613 4.804079 4.193190 8.574689 5.087845 47 H 2.691683 4.484080 4.393338 9.424755 5.576533 48 H 3.436137 5.708148 5.405112 10.243410 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045133 9.089736 9.051075 7.944758 6.731761 27 C 8.715145 9.626735 9.389008 8.169849 7.082014 28 C 10.098553 11.010799 10.749377 9.508534 8.444372 29 C 10.856273 11.868252 11.733481 10.547273 9.401759 30 C 10.335030 11.446583 11.474312 10.382457 9.148599 31 C 8.979830 10.114781 10.203105 9.163139 7.898179 32 H 7.841791 8.290652 8.035509 7.286023 6.779459 33 H 9.094838 10.055944 10.113111 9.207925 8.153736 34 H 5.126632 6.019102 5.867294 4.751560 3.563624 35 H 6.803735 8.074426 8.405833 7.547950 6.172322 36 H 2.933475 4.253046 5.274658 5.284447 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269437 9.066405 8.697488 7.426856 6.440293 42 H 11.933868 12.934986 12.771596 11.564894 10.440972 43 H 11.062549 12.226342 12.337340 11.291444 10.024918 44 H 7.106653 8.266956 8.584616 7.808167 6.570866 45 H 5.425581 6.531684 6.839286 6.122468 4.929045 46 H 6.445984 7.431457 7.308713 6.148440 4.918947 47 H 6.776860 7.930189 8.081783 7.112779 5.802194 48 H 7.834091 8.936224 8.936442 7.821895 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665724 6.508013 7.280136 7.282974 33 H 3.139219 3.621660 4.036803 4.063080 3.627603 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342895 9.153844 10.523884 11.167572 10.521975 38 H 10.066872 10.649196 12.035374 12.863341 12.395636 39 H 8.171897 8.212941 9.498105 10.629506 10.606103 40 H 5.914405 6.148779 7.488467 8.494811 8.333452 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323266 3.655695 4.738550 5.443706 5.226120 47 H 4.009956 4.730029 5.643920 5.965031 5.411110 48 H 2.667389 3.193272 3.931822 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951174 4.913301 0.000000 35 H 2.828817 7.122948 4.811889 3.496324 0.000000 36 H 7.851833 8.679537 8.565717 5.249572 5.203898 37 H 9.143916 8.289939 9.273605 5.652641 6.815315 38 H 11.048055 9.038325 10.897431 7.041303 8.943660 39 H 9.463314 7.351616 9.479815 5.038511 8.087407 40 H 7.142077 6.430444 7.563305 2.781865 5.629948 41 H 3.369128 5.308146 4.159714 3.167093 4.521332 42 H 3.390762 8.069725 4.830285 6.932729 6.061383 43 H 2.135737 8.075739 4.155202 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015030 46 H 4.249162 7.395446 6.230512 2.672560 3.062344 47 H 4.431902 8.581354 6.845223 3.908537 2.517635 48 H 3.069273 7.893230 5.738730 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298286 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819088 10.110485 7.368297 5.462753 42 H 11.093418 12.250870 13.935314 11.605997 9.513802 43 H 9.719746 11.166019 13.144044 11.567542 9.251540 44 H 6.045258 7.113587 9.073866 8.325030 6.127928 45 H 4.822901 5.519204 7.348701 6.698134 4.618151 46 H 5.815410 6.883754 8.458294 6.373357 4.036097 47 H 5.374403 6.967074 8.861961 7.529227 5.141375 48 H 6.704208 8.114516 9.926688 8.087066 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518984 0.000000 45 H 4.568349 7.196537 6.079197 1.773519 0.000000 46 H 3.496665 6.399374 6.061007 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818290 48 H 3.557228 5.138037 4.550288 4.421018 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823254115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000014 -0.000017 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3524 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2358 1320. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 -0.000000949 -0.000000848 2 9 -0.000000014 -0.000000192 -0.000000203 3 9 0.000000932 0.000001285 0.000000547 4 8 0.000000172 0.000000361 0.000000084 5 7 -0.000000410 0.000000395 0.000000314 6 7 -0.000000592 0.000000278 0.000000959 7 7 -0.000001098 0.000000710 0.000000873 8 7 0.000000060 -0.000000378 -0.000000143 9 7 -0.000000270 -0.000000131 0.000000153 10 6 -0.000000929 0.000000452 0.000001105 11 6 -0.000000577 0.000000648 0.000000723 12 6 -0.000000527 -0.000000188 0.000000216 13 6 0.000000249 0.000000202 0.000000007 14 6 0.000000254 -0.000000370 -0.000000290 15 6 0.000000820 -0.000000143 -0.000000549 16 6 -0.000000089 -0.000000426 -0.000000566 17 6 -0.000000093 -0.000000968 -0.000000712 18 6 -0.000000116 -0.000000684 -0.000000431 19 6 -0.000000296 -0.000000155 0.000000009 20 6 -0.000000120 -0.000000497 -0.000000417 21 6 -0.000000438 -0.000000721 -0.000000482 22 6 -0.000000423 -0.000000645 -0.000000259 23 6 -0.000000306 -0.000000244 -0.000000193 24 6 -0.000000072 -0.000000000 -0.000000141 25 6 0.000000068 -0.000000194 -0.000000039 26 6 0.000000347 0.000000303 0.000000120 27 6 0.000000542 0.000000711 0.000000267 28 6 0.000000705 0.000000882 0.000000418 29 6 0.000000645 0.000000772 0.000000273 30 6 0.000000434 0.000000375 0.000000053 31 6 0.000000259 0.000000153 0.000000043 32 1 -0.000000922 0.000000795 0.000001245 33 1 -0.000000519 0.000000354 0.000000761 34 1 0.000000121 0.000000181 0.000000047 35 1 0.000000161 -0.000000443 -0.000000473 36 1 -0.000000369 -0.000001252 -0.000000827 37 1 -0.000000658 -0.000000990 -0.000000505 38 1 -0.000000692 -0.000000829 -0.000000304 39 1 0.000000180 0.000000233 0.000000115 40 1 0.000000256 0.000000034 -0.000000085 41 1 0.000000588 0.000000834 0.000000364 42 1 0.000000785 0.000000924 0.000000354 43 1 0.000000345 0.000000243 -0.000000000 44 1 -0.000000444 -0.000000224 0.000000106 45 1 -0.000000503 -0.000000208 0.000000111 46 1 0.000000844 0.000000073 -0.000000464 47 1 0.000000859 -0.000000381 -0.000000827 48 1 0.000000910 0.000000015 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000054 Search for a local minimum. Step number 218 out of a maximum of 270 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 218 DE= -1.00D-11 DEPred=-2.46D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.56040538D-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= 2.47670428D-03 Quartic linear search produced a step of -0.35659. Iteration 1 RMS(Cart)= 0.00001599 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 -0.00000 0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.531415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975965 6.687834 2 9 0 -2.023075 10.801309 2.789512 3 9 0 2.366681 9.389053 -0.064355 4 8 0 1.086727 8.436992 4.451643 5 7 0 1.114470 11.198077 5.101789 6 7 0 2.091492 10.926235 5.993002 7 7 0 2.730206 12.591040 4.598076 8 7 0 -0.482872 7.381290 6.490172 9 7 0 3.758079 4.204117 11.986492 10 6 0 3.034037 11.786231 5.648971 11 6 0 1.514399 12.187879 4.279503 12 6 0 -0.113716 10.439113 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347734 8.334937 4.370521 15 6 0 -1.352038 7.106940 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180346 7.281633 8.048480 18 6 0 -0.859629 7.036329 7.770413 19 6 0 2.978132 4.688862 11.273374 20 6 0 0.127339 6.443667 8.683990 21 6 0 -0.105080 6.381600 10.065754 22 6 0 0.823504 5.805748 10.917168 23 6 0 2.016632 5.283162 10.397747 24 6 0 2.264232 5.348880 9.020066 25 6 0 1.326469 5.924105 8.176599 26 6 0 0.056269 9.652057 2.717140 27 6 0 1.174313 9.306645 1.956445 28 6 0 1.280407 9.737407 0.642400 29 6 0 0.304996 10.513589 0.034950 30 6 0 -0.814914 10.866133 0.781476 31 6 0 -0.918333 10.434428 2.093902 32 1 0 3.973738 11.838089 6.182011 33 1 0 0.894727 12.578359 3.484232 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212218 8.961757 4.133340 36 1 0 -2.730397 7.073629 8.954855 37 1 0 -1.012226 6.804159 10.485761 38 1 0 0.637306 5.764853 11.985029 39 1 0 3.188312 4.946599 8.618759 40 1 0 1.513932 5.969514 7.109687 41 1 0 1.956506 8.704830 2.401817 42 1 0 0.423445 10.832039 -0.994594 43 1 0 -1.610088 11.470833 0.359338 44 1 0 -0.937210 11.094420 4.812065 45 1 0 -0.271819 10.114799 6.132280 46 1 0 -0.462535 6.499242 3.630764 47 1 0 -2.238535 6.494185 3.634459 48 1 0 -1.357616 7.412361 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647763 4.245414 4.789461 0.000000 5 N 5.432453 3.917683 5.615126 2.836731 0.000000 6 N 5.892383 5.216092 6.255416 3.095427 1.350085 7 N 7.619854 5.391449 5.667728 4.469741 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364283 9 N 9.351798 12.709412 13.192516 9.045845 10.163822 10 C 7.179451 5.892450 6.231687 4.054998 2.080882 11 C 6.601095 4.081222 5.237263 3.779112 1.347518 12 C 4.085580 3.020717 5.826394 2.423344 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718246 3.812572 5.602848 2.952741 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994583 5.905704 18 C 2.544208 6.351225 8.793632 4.094434 5.323416 19 C 8.192199 11.590945 12.288603 8.010113 9.161418 20 C 3.984201 7.639254 9.498604 4.775618 6.034153 21 C 4.702319 8.726754 10.852349 6.096170 7.023297 22 C 6.076496 9.955775 11.653983 6.985395 7.936026 23 C 6.767348 10.230074 11.244396 6.794668 7.990449 24 C 6.296805 9.323615 9.942846 5.638567 7.133579 25 C 4.981337 8.001704 9.000068 4.499708 6.108533 26 C 5.261461 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942725 5.176546 30 C 6.917095 2.344368 3.608288 4.794485 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954255 6.967477 6.899094 4.785025 3.122804 33 H 6.805587 3.486274 4.993075 4.257190 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188609 35 H 2.838791 2.285957 6.226519 3.355553 4.123818 36 H 2.450925 7.239293 10.615439 6.058722 6.829363 37 H 4.426880 8.731052 11.375571 6.594113 7.267496 38 H 6.775036 10.816703 12.700914 8.005886 8.782175 39 H 7.122248 9.768128 9.788102 5.827895 7.466651 40 H 4.922784 7.383805 7.992954 3.651870 5.615077 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476172 44 H 4.164283 2.314247 6.132165 3.359784 2.074627 45 H 3.481084 3.835661 6.773970 2.735913 2.038921 46 H 4.215625 4.653039 5.478081 2.613222 5.170097 47 H 3.470091 4.394505 6.577955 3.936961 5.960059 48 H 4.611228 3.475400 4.884450 3.350821 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406668 0.000000 9 N 9.158946 11.224335 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908424 0.000000 11 C 2.204736 1.319930 5.655036 11.321318 2.084722 12 C 2.427756 3.601762 3.378372 10.062869 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932298 3.173269 10.363442 6.779838 16 C 4.681174 6.415651 1.303872 8.895480 5.954641 17 C 5.979691 8.013028 2.306442 7.761697 7.296496 18 C 5.196120 7.335220 1.378391 6.864399 6.497901 19 C 8.220297 10.347246 6.488971 1.162684 9.055920 20 C 5.585044 7.826864 2.462587 5.394848 6.797295 21 C 6.485826 8.745942 3.731876 4.832666 7.653239 22 C 7.216273 9.466078 4.877218 3.510044 8.270825 23 C 7.159025 9.356840 5.091051 2.592507 8.116397 24 C 6.348215 8.498236 4.251780 3.513082 7.307282 25 C 5.511321 7.695735 2.870739 4.835946 6.608269 26 C 4.061642 4.396077 4.436533 11.371207 4.692275 27 C 4.445006 4.492913 5.196915 11.546146 4.820962 28 C 5.540768 5.088469 6.546516 12.862527 5.686708 29 C 6.233797 5.569521 7.218166 13.948928 6.370597 30 C 5.967479 5.487223 6.696535 13.814742 6.273238 31 C 4.950142 4.922774 5.370146 12.591623 5.485173 32 H 2.100013 2.149920 6.310261 9.592499 1.081600 33 H 3.233526 2.147043 6.159787 12.272536 3.144870 34 H 3.195940 4.960899 1.948206 8.181635 4.320573 35 H 5.083250 6.149409 3.323127 10.952242 6.148007 36 H 6.845857 8.901772 3.349730 7.715261 8.146545 37 H 6.841743 9.064139 4.071612 5.636331 8.036655 38 H 8.041076 10.273468 5.836191 3.489287 9.063495 39 H 6.622210 8.649465 4.892464 3.495360 7.458151 40 H 5.113672 7.185550 2.522724 5.651199 6.186972 41 H 4.224863 4.530430 4.941352 10.740953 4.604358 42 H 7.184550 6.300254 8.291610 14.951847 7.201572 43 H 6.762873 6.169272 7.455340 14.724575 7.046105 44 H 3.255140 3.966813 4.099975 10.999747 4.117016 45 H 2.502611 4.183026 2.764905 9.243811 3.735767 46 H 5.630407 6.945451 2.992429 9.638433 6.652175 47 H 6.629851 7.923925 3.467623 10.533768 7.737185 48 H 6.094502 6.953719 4.181369 11.328563 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969355 2.523793 1.504031 2.481515 17 C 7.206079 4.787694 4.820752 3.915364 4.675146 18 C 6.660400 4.388099 4.276859 3.672042 4.348348 19 C 10.358185 8.983874 8.944992 8.925041 9.262455 20 C 7.370170 5.371396 5.292236 4.935459 5.478752 21 C 8.355614 6.411062 6.535329 6.147796 6.770607 22 C 9.234042 7.494124 7.604138 7.346405 7.885147 23 C 9.239061 7.691974 7.643401 7.547167 7.933270 24 C 8.355064 6.849515 6.613089 6.601599 6.869279 25 C 7.379535 5.649088 5.356439 5.239246 5.559536 26 C 3.316251 2.517183 1.524913 2.537657 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084928 4.352898 5.125936 5.100762 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865433 3.577862 4.880653 5.914855 34 H 4.332837 2.645473 1.924004 2.496190 3.096276 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126054 5.746086 5.880043 4.951644 5.674299 37 H 8.595691 6.557774 6.822898 6.312844 7.049855 38 H 10.069741 8.353919 8.565220 8.278070 8.865380 39 H 8.606234 7.310147 6.957005 7.078424 7.210520 40 H 6.832131 5.163052 4.640600 4.613826 4.785013 41 H 3.981557 3.819016 2.722644 3.864016 3.820954 42 H 5.553790 6.132875 5.436723 6.177140 6.065358 43 H 5.064017 5.079077 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718858 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543671 4.943054 3.763990 2.454114 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314055 6.775110 27 C 4.875677 7.243432 6.564562 10.553808 7.385977 28 C 6.130567 8.535670 7.917332 11.890655 8.766154 29 C 6.579041 8.991058 8.560670 12.937360 9.560424 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854911 6.616140 11.508983 7.774887 32 H 6.732515 7.881482 6.995810 8.833157 7.081982 33 H 5.738241 7.638308 7.222410 11.280757 8.078416 34 H 2.456342 4.208234 3.193651 7.119453 3.801505 35 H 2.118838 4.260535 4.331867 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938856 37 H 4.829090 2.744598 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672766 3.408477 39 H 6.186009 5.882184 4.633841 2.675366 3.408082 40 H 3.779260 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791641 6.922745 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153360 5.022544 9.905029 6.144475 45 H 2.546480 3.916776 3.536379 8.150695 4.488626 46 H 2.767614 4.804084 4.193190 8.574681 5.087841 47 H 2.691683 4.484088 4.393339 9.424746 5.576529 48 H 3.436137 5.708152 5.405111 10.243403 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045127 9.089732 9.051077 7.944767 6.731770 27 C 8.715138 9.626729 9.389009 8.169858 7.082023 28 C 10.098546 11.010793 10.749377 9.508542 8.444380 29 C 10.856267 11.868247 11.733482 10.547281 9.401766 30 C 10.335024 11.446579 11.474313 10.382465 9.148606 31 C 8.979824 10.114777 10.203107 9.163148 7.898187 32 H 7.841779 8.290647 8.035531 7.286069 6.779500 33 H 9.094827 10.055937 10.113123 9.207951 8.153760 34 H 5.126625 6.019097 5.867296 4.751570 3.563636 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933478 4.253047 5.274655 5.284442 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269430 9.066398 8.697489 7.426864 6.440301 42 H 11.933861 12.934981 12.771597 11.564901 10.440979 43 H 11.062543 12.226338 12.337342 11.291452 10.024925 44 H 7.106642 8.266950 8.584622 7.808184 6.570882 45 H 5.425569 6.531678 6.839293 6.122487 4.929065 46 H 6.445984 7.431455 7.308705 6.148428 4.918936 47 H 6.776863 7.930189 8.081775 7.112764 5.802179 48 H 7.834091 8.936222 8.936437 7.821886 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282971 33 H 3.139218 3.621659 4.036802 4.063078 3.627600 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302253 8.319307 9.606205 10.030536 9.211747 37 H 8.342882 9.153831 10.523871 11.167559 10.521963 38 H 10.066864 10.649186 12.035365 12.863332 12.395628 39 H 8.171912 8.212955 9.498119 10.629519 10.606117 40 H 5.914422 6.148796 7.488482 8.494825 8.333466 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913798 4.970036 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655698 4.738552 5.443708 5.226121 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193274 3.931824 4.240541 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951180 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851830 8.679526 8.565704 5.249569 5.203898 37 H 9.143903 8.289907 9.273578 5.652628 6.815311 38 H 11.048047 9.038307 10.897416 7.041294 8.943658 39 H 9.463328 7.351685 9.479856 5.038527 8.087411 40 H 7.142092 6.430506 7.563344 2.781890 5.629952 41 H 3.369128 5.308145 4.159715 3.167093 4.521332 42 H 3.390762 8.069720 4.830282 6.932728 6.061384 43 H 2.135737 8.075736 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575764 45 H 4.102273 4.582243 3.800278 2.549821 3.015032 46 H 4.249163 7.395449 6.230513 2.672558 3.062344 47 H 4.431903 8.581356 6.845222 3.908535 2.517635 48 H 3.069274 7.893231 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298280 4.957898 4.302202 0.000000 40 H 4.757945 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819074 10.110475 7.368312 5.462771 42 H 11.093417 12.250857 13.935305 11.606010 9.513815 43 H 9.719744 11.166007 13.144036 11.567555 9.251553 44 H 6.045245 7.113564 9.073853 8.325056 6.127955 45 H 4.822889 5.519179 7.348688 6.698162 4.618184 46 H 5.815416 6.883757 8.458293 6.373342 4.036080 47 H 5.374412 6.967084 8.861965 7.529207 5.141352 48 H 6.704214 8.114517 9.926687 8.087055 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518985 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496668 6.399377 6.061008 4.768275 4.400705 47 H 4.899462 6.879770 5.990691 4.923653 4.818291 48 H 3.557230 5.138039 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822448138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000005 0.000006 -0.000008 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 95. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 -0.000000956 -0.000000737 2 9 0.000000016 -0.000000200 -0.000000175 3 9 0.000000946 0.000001267 0.000000545 4 8 0.000000236 0.000000334 0.000000152 5 7 -0.000000610 0.000000156 0.000000596 6 7 -0.000000740 0.000000396 0.000000611 7 7 -0.000000696 0.000000709 0.000001137 8 7 0.000000081 -0.000000335 -0.000000372 9 7 -0.000000346 -0.000000060 0.000000083 10 6 -0.000000822 0.000000674 0.000000999 11 6 -0.000000655 0.000000400 0.000000811 12 6 -0.000000360 -0.000000014 0.000000183 13 6 0.000000101 0.000000077 0.000000017 14 6 0.000000262 -0.000000257 -0.000000390 15 6 0.000000784 -0.000000105 -0.000000538 16 6 0.000000118 -0.000000492 -0.000000425 17 6 -0.000000337 -0.000000998 -0.000000705 18 6 -0.000000119 -0.000000568 -0.000000527 19 6 -0.000000326 -0.000000153 -0.000000030 20 6 -0.000000184 -0.000000519 -0.000000265 21 6 -0.000000418 -0.000000740 -0.000000322 22 6 -0.000000440 -0.000000680 -0.000000320 23 6 -0.000000235 -0.000000293 -0.000000049 24 6 0.000000059 -0.000000044 0.000000052 25 6 0.000000085 -0.000000185 -0.000000212 26 6 0.000000281 0.000000328 0.000000106 27 6 0.000000559 0.000000690 0.000000278 28 6 0.000000722 0.000000904 0.000000365 29 6 0.000000647 0.000000760 0.000000270 30 6 0.000000410 0.000000380 0.000000091 31 6 0.000000220 0.000000176 0.000000003 32 1 -0.000000970 0.000000784 0.000001215 33 1 -0.000000599 0.000000430 0.000000645 34 1 0.000000146 0.000000146 0.000000062 35 1 0.000000153 -0.000000449 -0.000000487 36 1 -0.000000377 -0.000001247 -0.000000852 37 1 -0.000000627 -0.000001041 -0.000000537 38 1 -0.000000702 -0.000000846 -0.000000349 39 1 0.000000209 0.000000264 0.000000085 40 1 0.000000279 0.000000073 -0.000000128 41 1 0.000000596 0.000000819 0.000000365 42 1 0.000000791 0.000000928 0.000000340 43 1 0.000000352 0.000000244 0.000000008 44 1 -0.000000512 -0.000000223 0.000000095 45 1 -0.000000523 -0.000000244 0.000000091 46 1 0.000000880 0.000000057 -0.000000445 47 1 0.000000875 -0.000000368 -0.000000827 48 1 0.000000914 0.000000020 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000022 Search for a local minimum. Step number 219 out of a maximum of 270 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 219 DE= -6.73D-11 DEPred=-1.53D-11 R= 4.39D+00 Trust test= 4.39D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.89157766D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000587 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 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-0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.847761D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975960 6.687832 2 9 0 -2.023074 10.801313 2.789514 3 9 0 2.366676 9.389049 -0.064358 4 8 0 1.086726 8.436991 4.451643 5 7 0 1.114474 11.198074 5.101789 6 7 0 2.091495 10.926230 5.993002 7 7 0 2.730212 12.591035 4.598076 8 7 0 -0.482872 7.381292 6.490172 9 7 0 3.758082 4.204126 11.986495 10 6 0 3.034042 11.786225 5.648970 11 6 0 1.514404 12.187876 4.279503 12 6 0 -0.113714 10.439113 5.102064 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352041 7.106942 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180349 7.281626 8.048478 18 6 0 -0.859630 7.036327 7.770413 19 6 0 2.978134 4.688868 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105085 6.381592 10.065753 22 6 0 0.823500 5.805742 10.917168 23 6 0 2.016632 5.283166 10.397748 24 6 0 2.264237 5.348891 9.020068 25 6 0 1.326473 5.924114 8.176600 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306644 1.956444 28 6 0 1.280404 9.737406 0.642399 29 6 0 0.304994 10.513590 0.034950 30 6 0 -0.814915 10.866135 0.781477 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973743 11.838081 6.182010 33 1 0 0.894732 12.578358 3.484233 34 1 0 0.938635 8.021951 5.322107 35 1 0 -2.212219 8.961760 4.133341 36 1 0 -2.730401 7.073620 8.954852 37 1 0 -1.012235 6.804145 10.485759 38 1 0 0.637299 5.764842 11.985028 39 1 0 3.188321 4.946618 8.618763 40 1 0 1.513939 5.969528 7.109690 41 1 0 1.956503 8.704827 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470837 0.359340 44 1 0 -0.937208 11.094421 4.812066 45 1 0 -0.271817 10.114799 6.132280 46 1 0 -0.462538 6.499243 3.630764 47 1 0 -2.238538 6.494188 3.634458 48 1 0 -1.357618 7.412363 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432458 3.917683 5.615128 2.836731 0.000000 6 N 5.892389 5.216092 6.255418 3.095426 1.350085 7 N 7.619860 5.391449 5.667730 4.469739 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364281 9 N 9.351798 12.709410 13.192516 9.045844 10.163816 10 C 7.179457 5.892450 6.231689 4.054997 2.080883 11 C 6.601101 4.081222 5.237264 3.779111 1.347518 12 C 4.085586 3.020717 5.826395 2.423344 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718243 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994584 5.905709 18 C 2.544208 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590943 12.288603 8.010112 9.161412 20 C 3.984201 7.639254 9.498605 4.775618 6.034152 21 C 4.702319 8.726756 10.852352 6.096172 7.023301 22 C 6.076496 9.955776 11.653986 6.985398 7.936028 23 C 6.767348 10.230073 11.244396 6.794667 7.990445 24 C 6.296806 9.323612 9.942845 5.638564 7.133569 25 C 4.981338 8.001702 9.000066 4.499705 6.108524 26 C 5.261462 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917097 2.344368 3.608288 4.794485 4.743187 31 C 5.596699 1.356071 4.067210 3.683607 3.709830 32 H 7.954261 6.967476 6.899096 4.785024 3.122804 33 H 6.805593 3.486275 4.993076 4.257189 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829369 37 H 4.426880 8.731056 11.375576 6.594118 7.267506 38 H 6.775036 10.816705 12.700918 8.005889 8.782180 39 H 7.122249 9.768123 9.788099 5.827890 7.466636 40 H 4.922785 7.383801 7.992949 3.651862 5.615063 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867643 4.506202 2.593014 5.986459 6.146332 43 H 7.354621 2.554323 4.508660 5.764023 5.476172 44 H 4.164289 2.314246 6.132165 3.359784 2.074628 45 H 3.481090 3.835660 6.773971 2.735913 2.038921 46 H 4.215622 4.653040 5.478079 2.613222 5.170096 47 H 3.470086 4.394506 6.577952 3.936960 5.960058 48 H 4.611225 3.475401 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406666 0.000000 9 N 9.158939 11.224326 7.634765 0.000000 10 C 1.321493 1.358091 5.699100 9.908415 0.000000 11 C 2.204736 1.319930 5.655035 11.321311 2.084722 12 C 2.427756 3.601762 3.378371 10.062865 3.467303 13 C 3.305712 4.411514 2.978561 10.030037 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722393 15 C 5.736606 6.932297 3.173270 10.363444 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979696 8.013034 2.306442 7.761697 7.296501 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220290 10.347238 6.488971 1.162684 9.055912 20 C 5.585043 7.826863 2.462587 5.394848 6.797294 21 C 6.485831 8.745947 3.731877 4.832666 7.653244 22 C 7.216275 9.466080 4.877218 3.510043 8.270827 23 C 7.159020 9.356834 5.091051 2.592507 8.116390 24 C 6.348203 8.498223 4.251780 3.513082 7.307268 25 C 5.511309 7.695724 2.870738 4.835946 6.608257 26 C 4.061642 4.396077 4.436533 11.371206 4.692275 27 C 4.445007 4.492914 5.196915 11.546146 4.820962 28 C 5.540769 5.088470 6.546516 12.862526 5.686710 29 C 6.233798 5.569522 7.218165 13.948927 6.370599 30 C 5.967480 5.487224 6.696535 13.814741 6.273239 31 C 4.950142 4.922774 5.370146 12.591621 5.485173 32 H 2.100013 2.149920 6.310258 9.592488 1.081600 33 H 3.233526 2.147043 6.159785 12.272530 3.144870 34 H 3.195939 4.960897 1.948205 8.181634 4.320571 35 H 5.083250 6.149410 3.323127 10.952241 6.148007 36 H 6.845863 8.901779 3.349730 7.715261 8.146552 37 H 6.841754 9.064151 4.071613 5.636331 8.036667 38 H 8.041082 10.273474 5.836192 3.489287 9.063502 39 H 6.622191 8.649445 4.892463 3.495360 7.458130 40 H 5.113654 7.185533 2.522723 5.651199 6.186952 41 H 4.224864 4.530431 4.941352 10.740953 4.604359 42 H 7.184551 6.300255 8.291609 14.951847 7.201573 43 H 6.762873 6.169273 7.455340 14.724573 7.046106 44 H 3.255140 3.966814 4.099974 10.999743 4.117017 45 H 2.502611 4.183026 2.764903 9.243807 3.735767 46 H 5.630405 6.945450 2.992430 9.638435 6.652173 47 H 6.629850 7.923925 3.467624 10.533772 7.737184 48 H 6.094500 6.953718 4.181369 11.328565 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206084 4.787698 4.820754 3.915364 4.675144 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358179 8.983870 8.944991 8.925041 9.262457 20 C 7.370169 5.371395 5.292236 4.935459 5.478753 21 C 8.355619 6.411066 6.535331 6.147797 6.770607 22 C 9.234044 7.494126 7.604140 7.346405 7.885147 23 C 9.239057 7.691972 7.643400 7.547168 7.933272 24 C 8.355053 6.849508 6.613086 6.601599 6.869282 25 C 7.379526 5.649082 5.356436 5.239246 5.559539 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720396 5.084929 4.352898 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332835 2.645473 1.924004 2.496190 3.096276 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126061 5.746092 5.880045 4.951643 5.674296 37 H 8.595701 6.557782 6.822903 6.312845 7.049853 38 H 10.069746 8.353923 8.565222 8.278071 8.865379 39 H 8.606218 7.310137 6.957000 7.078423 7.210524 40 H 6.832116 5.163042 4.640594 4.613825 4.785017 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553791 6.132876 5.436723 6.177139 6.065357 43 H 5.064018 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220068 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718858 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159896 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917332 11.890655 8.766155 29 C 6.579041 8.991059 8.560670 12.937359 9.560425 30 C 5.872799 8.217202 7.969607 12.752481 9.104711 31 C 4.530559 6.854912 6.616140 11.508982 7.774887 32 H 6.732515 7.881487 6.995810 8.833147 7.081980 33 H 5.738242 7.638313 7.222411 11.280751 8.078416 34 H 2.456342 4.208235 3.193652 7.119452 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606811 2.938857 37 H 4.829091 2.744598 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057947 9.637377 13.955933 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395145 5.153365 5.022545 9.905025 6.144474 45 H 2.546481 3.916781 3.536381 8.150691 4.488625 46 H 2.767613 4.804081 4.193189 8.574683 5.087842 47 H 2.691683 4.484084 4.393338 9.424749 5.576531 48 H 3.436137 5.708150 5.405111 10.243405 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045129 9.089733 9.051076 7.944764 6.731768 27 C 8.715141 9.626732 9.389009 8.169855 7.082020 28 C 10.098548 11.010796 10.749378 9.508540 8.444377 29 C 10.856269 11.868249 11.733482 10.547279 9.401764 30 C 10.335026 11.446580 11.474313 10.382463 9.148604 31 C 8.979826 10.114779 10.203107 9.163145 7.898185 32 H 7.841784 8.290650 8.035524 7.286053 6.779487 33 H 9.094831 10.055940 10.113119 9.207942 8.153752 34 H 5.126628 6.019099 5.867295 4.751567 3.563632 35 H 6.803734 8.074425 8.405833 7.547952 6.172323 36 H 2.933477 4.253047 5.274656 5.284444 4.287804 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269432 9.066401 8.697489 7.426862 6.440299 42 H 11.933864 12.934983 12.771597 11.564899 10.440977 43 H 11.062545 12.226340 12.337342 11.291449 10.024923 44 H 7.106646 8.266951 8.584620 7.808178 6.570876 45 H 5.425573 6.531680 6.839290 6.122480 4.929058 46 H 6.445983 7.431455 7.308707 6.148432 4.918939 47 H 6.776862 7.930189 8.081778 7.112769 5.802184 48 H 7.834091 8.936222 8.936438 7.821889 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508011 7.280133 7.282972 33 H 3.139218 3.621659 4.036802 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211749 37 H 8.342886 9.153835 10.523875 11.167563 10.521967 38 H 10.066866 10.649190 12.035368 12.863335 12.395631 39 H 8.171908 8.212951 9.498115 10.629515 10.606113 40 H 5.914416 6.148791 7.488477 8.494821 8.333462 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970037 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430521 46 H 3.323267 3.655697 4.738551 5.443708 5.226122 47 H 4.009956 4.730029 5.643920 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951178 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851832 8.679533 8.565711 5.249571 5.203898 37 H 9.143907 8.289919 9.273588 5.652632 6.815312 38 H 11.048050 9.038314 10.897421 7.041297 8.943658 39 H 9.463324 7.351661 9.479842 5.038522 8.087410 40 H 7.142088 6.430485 7.563331 2.781882 5.629951 41 H 3.369128 5.308146 4.159715 3.167093 4.521331 42 H 3.390762 8.069721 4.830283 6.932729 6.061383 43 H 2.135737 8.075737 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582243 3.800278 2.549821 3.015032 46 H 4.249163 7.395447 6.230512 2.672558 3.062344 47 H 4.431903 8.581355 6.845222 3.908535 2.517635 48 H 3.069275 7.893230 5.738729 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316978 0.000000 38 H 4.715535 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298370 4.957753 2.475319 0.000000 41 H 8.220109 8.819079 10.110479 7.368307 5.462765 42 H 11.093418 12.250861 13.935308 11.606006 9.513812 43 H 9.719745 11.166011 13.144039 11.567551 9.251549 44 H 6.045251 7.113571 9.073856 8.325047 6.127946 45 H 4.822895 5.519187 7.348692 6.698152 4.618173 46 H 5.815412 6.883755 8.458293 6.373347 4.036085 47 H 5.374408 6.967080 8.861964 7.529214 5.141360 48 H 6.704211 8.114516 9.926687 8.087059 5.700455 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822450232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000002 -0.000002 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2443. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1111 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2308 238. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000000961 -0.000000720 2 9 0.000000003 -0.000000204 -0.000000183 3 9 0.000000936 0.000001281 0.000000558 4 8 0.000000237 0.000000340 0.000000148 5 7 -0.000000506 0.000000116 0.000000655 6 7 -0.000000811 0.000000427 0.000000581 7 7 -0.000000647 0.000000716 0.000001163 8 7 0.000000055 -0.000000344 -0.000000331 9 7 -0.000000409 -0.000000034 0.000000030 10 6 -0.000000846 0.000000636 0.000001001 11 6 -0.000000761 0.000000391 0.000000786 12 6 -0.000000277 -0.000000003 0.000000187 13 6 0.000000103 0.000000099 0.000000028 14 6 0.000000276 -0.000000269 -0.000000418 15 6 0.000000777 -0.000000131 -0.000000535 16 6 0.000000169 -0.000000572 -0.000000388 17 6 -0.000000308 -0.000000953 -0.000000666 18 6 -0.000000118 -0.000000564 -0.000000660 19 6 -0.000000045 -0.000000314 0.000000209 20 6 -0.000000228 -0.000000497 -0.000000184 21 6 -0.000000431 -0.000000752 -0.000000360 22 6 -0.000000560 -0.000000584 -0.000000319 23 6 -0.000000361 -0.000000236 -0.000000077 24 6 0.000000073 -0.000000069 -0.000000085 25 6 0.000000054 -0.000000128 -0.000000272 26 6 0.000000285 0.000000308 0.000000130 27 6 0.000000584 0.000000686 0.000000262 28 6 0.000000736 0.000000897 0.000000359 29 6 0.000000637 0.000000766 0.000000277 30 6 0.000000423 0.000000369 0.000000075 31 6 0.000000195 0.000000199 -0.000000000 32 1 -0.000000963 0.000000790 0.000001225 33 1 -0.000000614 0.000000452 0.000000615 34 1 0.000000141 0.000000160 0.000000055 35 1 0.000000149 -0.000000424 -0.000000477 36 1 -0.000000362 -0.000001233 -0.000000851 37 1 -0.000000606 -0.000001024 -0.000000546 38 1 -0.000000678 -0.000000838 -0.000000314 39 1 0.000000245 0.000000213 0.000000073 40 1 0.000000269 0.000000043 -0.000000131 41 1 0.000000604 0.000000824 0.000000376 42 1 0.000000792 0.000000929 0.000000344 43 1 0.000000350 0.000000241 0.000000007 44 1 -0.000000511 -0.000000212 0.000000080 45 1 -0.000000538 -0.000000251 0.000000095 46 1 0.000000870 0.000000064 -0.000000454 47 1 0.000000868 -0.000000372 -0.000000825 48 1 0.000000912 0.000000021 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000041 Search for a local minimum. Step number 220 out of a maximum of 270 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 220 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.71483817D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003073 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 0.00000 0.00000 -0.00000 -0.00000 -3.13808 D12 -3.10876 -0.00000 0.00000 -0.00000 -0.00000 -3.10876 D13 0.04087 -0.00000 0.00000 -0.00000 -0.00000 0.04086 D14 -1.58455 -0.00000 0.00000 -0.00000 -0.00000 -1.58456 D15 2.55182 -0.00000 0.00000 -0.00000 -0.00000 2.55182 D16 0.51111 -0.00000 0.00000 -0.00000 -0.00000 0.51111 D17 1.51614 0.00000 0.00000 0.00000 0.00000 1.51615 D18 -0.63066 0.00000 0.00000 0.00000 0.00000 -0.63066 D19 -2.67137 0.00000 0.00000 0.00000 0.00000 -2.67137 D20 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D21 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D24 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D25 3.13702 -0.00000 0.00000 0.00000 0.00000 3.13702 D26 -0.00730 -0.00000 0.00000 -0.00000 -0.00000 -0.00730 D27 -3.12415 -0.00000 0.00000 -0.00001 -0.00001 -3.12415 D28 0.01307 -0.00000 0.00000 -0.00000 -0.00000 0.01307 D29 3.13893 -0.00000 0.00000 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0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.190855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975980 6.687838 2 9 0 -2.023081 10.801298 2.789504 3 9 0 2.366691 9.389065 -0.064349 4 8 0 1.086730 8.437001 4.451647 5 7 0 1.114458 11.198084 5.101792 6 7 0 2.091475 10.926248 5.993011 7 7 0 2.730191 12.591055 4.598086 8 7 0 -0.482869 7.381284 6.490168 9 7 0 3.758073 4.204094 11.986486 10 6 0 3.034019 11.786248 5.648984 11 6 0 1.514387 12.187887 4.279507 12 6 0 -0.113725 10.439115 5.102061 13 6 0 -0.055712 9.197588 4.168441 14 6 0 -1.347731 8.334932 4.370519 15 6 0 -1.352024 7.106933 3.450613 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180338 7.281647 8.048484 18 6 0 -0.859624 7.036332 7.770412 19 6 0 2.978127 4.688843 11.273368 20 6 0 0.127342 6.443666 8.683988 21 6 0 -0.105058 6.381636 10.065757 22 6 0 0.823524 5.805779 10.917170 23 6 0 2.016629 5.283149 10.397742 24 6 0 2.264211 5.348829 9.020056 25 6 0 1.326451 5.924060 8.176590 26 6 0 0.056270 9.652058 2.717139 27 6 0 1.174318 9.306652 1.956448 28 6 0 1.280414 9.737414 0.642403 29 6 0 0.304999 10.513589 0.034950 30 6 0 -0.814915 10.866127 0.781472 31 6 0 -0.918335 10.434423 2.093898 32 1 0 3.973717 11.838112 6.182030 33 1 0 0.894718 12.578363 3.484231 34 1 0 0.938638 8.021956 5.322108 35 1 0 -2.212217 8.961747 4.133333 36 1 0 -2.730387 7.073650 8.954863 37 1 0 -1.012186 6.804232 10.485767 38 1 0 0.637342 5.764914 11.985035 39 1 0 3.188274 4.946514 8.618745 40 1 0 1.513898 5.969441 7.109675 41 1 0 1.956514 8.704842 2.401823 42 1 0 0.423449 10.832038 -0.994595 43 1 0 -1.610091 11.470822 0.359331 44 1 0 -0.937221 11.094419 4.812059 45 1 0 -0.271831 10.114802 6.132278 46 1 0 -0.462519 6.499240 3.630770 47 1 0 -2.238519 6.494175 3.634456 48 1 0 -1.357598 7.412351 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647759 4.245414 4.789462 0.000000 5 N 5.432434 3.917686 5.615127 2.836730 0.000000 6 N 5.892362 5.216094 6.255421 3.095427 1.350085 7 N 7.619835 5.391455 5.667731 4.469739 2.191958 8 N 2.556676 5.269123 7.423804 2.780962 4.364288 9 N 9.351797 12.709418 13.192516 9.045848 10.163838 10 C 7.179430 5.892454 6.231692 4.054998 2.080883 11 C 6.601078 4.081227 5.237262 3.779110 1.347518 12 C 4.085563 3.020718 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880151 2.437950 3.846397 15 C 3.718258 3.812574 5.602850 2.952740 5.054448 16 C 1.739513 4.226187 7.166575 2.939953 4.253716 17 C 1.715735 6.330051 9.535971 4.994579 5.905689 18 C 2.544208 6.351224 8.793631 4.094432 5.323412 19 C 8.192198 11.590951 12.288603 8.010116 9.161432 20 C 3.984200 7.639255 9.498603 4.775618 6.034155 21 C 4.702320 8.726745 10.852337 6.096156 7.023271 22 C 6.076496 9.955769 11.653972 6.985385 7.936008 23 C 6.767347 10.230079 11.244396 6.794670 7.990460 24 C 6.296803 9.323630 9.942858 5.638584 7.133618 25 C 4.981335 8.001719 9.000079 4.499726 6.108572 26 C 5.261456 2.376907 3.625450 2.355150 3.032578 27 C 6.423562 3.626473 2.347800 2.643858 3.670734 28 C 7.592377 4.081050 1.341955 4.029755 4.695450 29 C 7.833947 3.618052 2.350530 4.942726 5.176548 30 C 6.917091 2.344368 3.608288 4.794485 4.743189 31 C 5.596692 1.356071 4.067210 3.683607 3.709832 32 H 7.954233 6.967481 6.899102 4.785025 3.122805 33 H 6.805573 3.486281 4.993070 4.257187 2.137746 34 H 4.132649 4.786502 5.737791 0.975652 3.188611 35 H 2.838791 2.285957 6.226519 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058718 6.829344 37 H 4.426881 8.731031 11.375549 6.594088 7.267444 38 H 6.775037 10.816691 12.700897 8.005869 8.782142 39 H 7.122246 9.768151 9.788124 5.827924 7.466713 40 H 4.922781 7.383829 7.992978 3.651909 5.615145 41 H 6.564184 4.514709 2.591990 2.242775 3.770298 42 H 8.867641 4.506202 2.593014 5.986459 6.146333 43 H 7.354615 2.554323 4.508660 5.764023 5.476175 44 H 4.164266 2.314247 6.132163 3.359783 2.074628 45 H 3.481062 3.835660 6.773970 2.735914 2.038921 46 H 4.215635 4.653041 5.478086 2.613222 5.170097 47 H 3.470110 4.394505 6.577956 3.936961 5.960058 48 H 4.611239 3.475402 4.884450 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406671 0.000000 9 N 9.158965 11.224353 7.634765 0.000000 10 C 1.321493 1.358091 5.699106 9.908444 0.000000 11 C 2.204736 1.319930 5.655041 11.321334 2.084722 12 C 2.427756 3.601762 3.378378 10.062883 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601689 5.898797 2.479988 10.056640 5.722394 15 C 5.736606 6.932299 3.173262 10.363430 6.779838 16 C 4.681170 6.415649 1.303872 8.895480 5.954637 17 C 5.979672 8.013011 2.306443 7.761696 7.296476 18 C 5.196113 7.335214 1.378391 6.864399 6.497894 19 C 8.220313 10.347261 6.488971 1.162683 9.055937 20 C 5.585045 7.826864 2.462587 5.394847 6.797295 21 C 6.485793 8.745909 3.731873 4.832667 7.653203 22 C 7.216249 9.466053 4.877215 3.510044 8.270798 23 C 7.159038 9.356851 5.091051 2.592507 8.116408 24 C 6.348263 8.498281 4.251783 3.513082 7.307332 25 C 5.511367 7.695777 2.870742 4.835946 6.608315 26 C 4.061645 4.396080 4.436534 11.371212 4.692279 27 C 4.445010 4.492916 5.196916 11.546149 4.820966 28 C 5.540772 5.088473 6.546516 12.862529 5.686714 29 C 6.233801 5.569527 7.218166 13.948931 6.370604 30 C 5.967483 5.487230 6.696536 13.814747 6.273244 31 C 4.950145 4.922780 5.370147 12.591628 5.485178 32 H 2.100013 2.149920 6.310263 9.592520 1.081600 33 H 3.233526 2.147043 6.159792 12.272551 3.144871 34 H 3.195944 4.960900 1.948206 8.181639 4.320575 35 H 5.083251 6.149412 3.323128 10.952243 6.148008 36 H 6.845833 8.901750 3.349730 7.715257 8.146521 37 H 6.841680 9.064077 4.071606 5.636332 8.036587 38 H 8.041034 10.273423 5.836188 3.489287 9.063447 39 H 6.622286 8.649540 4.892468 3.495359 7.458233 40 H 5.113753 7.185625 2.522730 5.651200 6.187054 41 H 4.224866 4.530430 4.941352 10.740955 4.604361 42 H 7.184554 6.300260 8.291610 14.951850 7.201579 43 H 6.762877 6.169280 7.455341 14.724580 7.046112 44 H 3.255139 3.966814 4.099982 10.999762 4.117016 45 H 2.502610 4.183025 2.764913 9.243828 3.735766 46 H 5.630406 6.945452 2.992419 9.638417 6.652175 47 H 6.629850 7.923926 3.467616 10.533755 7.737185 48 H 6.094501 6.953720 4.181362 11.328550 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969353 2.523792 1.504031 2.481516 17 C 7.206065 4.787682 4.820748 3.915364 4.675152 18 C 6.660395 4.388097 4.276857 3.672041 4.348345 19 C 10.358200 8.983887 8.944997 8.925040 9.262444 20 C 7.370171 5.371399 5.292237 4.935458 5.478746 21 C 8.355587 6.411044 6.535317 6.147792 6.770606 22 C 9.234022 7.494113 7.604129 7.346401 7.885143 23 C 9.239072 7.691985 7.643405 7.547166 7.933260 24 C 8.355104 6.849546 6.613106 6.601601 6.869264 25 C 7.379573 5.649120 5.356456 5.239249 5.559521 26 C 3.316252 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623908 3.667929 28 C 4.391821 4.724887 3.809145 4.772101 4.662103 29 C 4.720398 5.084928 4.352898 5.125936 5.100764 30 C 4.405559 4.397897 3.851229 4.424036 4.641588 31 C 3.710749 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221417 6.623567 7.629430 33 H 1.081168 2.865434 3.577862 4.880654 5.914856 34 H 4.332838 2.645477 1.924004 2.496188 3.096271 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126037 5.746073 5.880037 4.951644 5.674306 37 H 8.595637 6.557736 6.822874 6.312836 7.049859 38 H 10.069705 8.353897 8.565205 8.278065 8.865379 39 H 8.606298 7.310194 6.957032 7.078428 7.210500 40 H 6.832197 5.163105 4.640632 4.613831 4.784990 41 H 3.981555 3.819016 2.722644 3.864017 3.820955 42 H 5.553793 6.132875 5.436723 6.177140 6.065360 43 H 5.064023 5.079077 4.700319 5.098261 5.354078 44 H 2.736725 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057204 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741935 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722967 3.030875 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543673 4.943052 3.763990 2.454114 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314059 6.775111 27 C 4.875677 7.243430 6.564561 10.553810 7.385977 28 C 6.130567 8.535669 7.917331 11.890657 8.766153 29 C 6.579041 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616138 11.508987 7.774888 32 H 6.732511 7.881460 6.995801 8.833175 7.081980 33 H 5.738240 7.638296 7.222407 11.280770 8.078419 34 H 2.456340 4.208229 3.193649 7.119456 3.801505 35 H 2.118839 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882181 4.633842 2.675366 3.408082 40 H 3.779264 4.031207 2.684853 4.595677 2.150788 41 H 4.893435 7.143096 6.287791 9.791642 6.922744 42 H 7.643647 10.057945 9.637376 13.955936 10.631108 43 H 6.516694 8.774819 8.669027 13.644164 9.878810 44 H 3.395144 5.153350 5.022543 9.905043 6.144480 45 H 2.546477 3.916761 3.536377 8.150710 4.488631 46 H 2.767613 4.804088 4.193185 8.574666 5.087832 47 H 2.691685 4.484099 4.393339 9.424734 5.576525 48 H 3.436137 5.708158 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051080 7.944781 6.731785 27 C 8.715126 9.626719 9.389010 8.169871 7.082037 28 C 10.098534 11.010783 10.749378 9.508554 8.444392 29 C 10.856255 11.868238 11.733484 10.547293 9.401779 30 C 10.335013 11.446571 11.474316 10.382478 9.148619 31 C 8.979813 10.114769 10.203111 9.163162 7.898201 32 H 7.841738 8.290616 8.035543 7.286123 6.779549 33 H 9.094804 10.055921 10.113133 9.207987 8.153795 34 H 5.126612 6.019087 5.867298 4.751586 3.563654 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269417 9.066387 8.697489 7.426878 6.440315 42 H 11.933850 12.934972 12.771599 11.564913 10.440991 43 H 11.062533 12.226331 12.337346 11.291465 10.024938 44 H 7.106628 8.266941 8.584634 7.808214 6.570912 45 H 5.425551 6.531668 6.839306 6.122521 4.929101 46 H 6.445981 7.431448 7.308691 6.148407 4.918915 47 H 6.776870 7.930191 8.081764 7.112741 5.802157 48 H 7.834089 8.936217 8.936426 7.821871 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668394 5.665727 6.508016 7.280140 7.282978 33 H 3.139217 3.621656 4.036799 4.063078 3.627603 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342859 9.153808 10.523849 11.167537 10.521941 38 H 10.066848 10.649170 12.035348 12.863316 12.395614 39 H 8.171937 8.212979 9.498141 10.629541 10.606139 40 H 5.914450 6.148824 7.488507 8.494849 8.333490 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976081 4.913797 4.970035 4.038899 45 H 3.461929 4.492439 5.717570 6.137522 5.430520 46 H 3.323271 3.655702 4.738557 5.443713 5.226125 47 H 4.009957 4.730032 5.643923 5.965034 5.411112 48 H 2.667391 3.193273 3.931824 4.240542 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528042 0.000000 33 H 3.133156 4.160087 0.000000 34 H 4.437306 4.951183 4.913305 0.000000 35 H 2.828817 7.122950 4.811891 3.496324 0.000000 36 H 7.851826 8.679499 8.565691 5.249565 5.203898 37 H 9.143881 8.289833 9.273531 5.652604 6.815304 38 H 11.048033 9.038252 10.897385 7.041279 8.943654 39 H 9.463351 7.351777 9.479913 5.038553 8.087417 40 H 7.142117 6.430593 7.563404 2.781930 5.629959 41 H 3.369128 5.308149 4.159710 3.167092 4.521332 42 H 3.390762 8.069729 4.830282 6.932728 6.061383 43 H 2.135737 8.075743 4.155204 6.558952 4.571773 44 H 2.797204 5.152398 2.705775 3.635798 2.575767 45 H 4.102272 4.582242 3.800278 2.549826 3.015032 46 H 4.249166 7.395449 6.230514 2.672551 3.062344 47 H 4.431903 8.581356 6.845224 3.908531 2.517634 48 H 3.069276 7.893232 5.738731 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819051 10.110457 7.368336 5.462801 42 H 11.093415 12.250836 13.935289 11.606031 9.513838 43 H 9.719740 11.165987 13.144023 11.567577 9.251575 44 H 6.045233 7.113528 9.073834 8.325101 6.128003 45 H 4.822872 5.519137 7.348666 6.698212 4.618241 46 H 5.815422 6.883759 8.458290 6.373315 4.036048 47 H 5.374426 6.967101 8.861973 7.529175 5.141315 48 H 6.704221 8.114519 9.926685 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460159 5.969714 4.518984 0.000000 45 H 4.568348 7.196537 6.079198 1.773519 0.000000 46 H 3.496672 6.399382 6.061012 4.768276 4.400704 47 H 4.899463 6.879771 5.990691 4.923654 4.818290 48 H 3.557228 5.138040 4.550292 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821008505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000012 -0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2282 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3528 3450. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000982 -0.000000847 2 9 0.000000009 -0.000000193 -0.000000169 3 9 0.000000973 0.000001254 0.000000528 4 8 0.000000223 0.000000310 0.000000146 5 7 -0.000000551 0.000000538 0.000000363 6 7 -0.000000539 0.000000149 0.000000976 7 7 -0.000001132 0.000000654 0.000000913 8 7 0.000000000 -0.000000343 -0.000000293 9 7 -0.000000129 -0.000000193 0.000000270 10 6 -0.000000837 0.000000633 0.000001045 11 6 -0.000000558 0.000000575 0.000000611 12 6 -0.000000541 -0.000000120 0.000000158 13 6 0.000000053 0.000000013 -0.000000045 14 6 0.000000297 -0.000000189 -0.000000339 15 6 0.000000735 -0.000000135 -0.000000577 16 6 -0.000000017 -0.000000360 -0.000000649 17 6 -0.000000050 -0.000001019 -0.000000768 18 6 -0.000000089 -0.000000738 -0.000000048 19 6 -0.000000596 0.000000009 -0.000000226 20 6 -0.000000057 -0.000000512 -0.000000625 21 6 -0.000000491 -0.000000730 -0.000000570 22 6 -0.000000437 -0.000000706 -0.000000174 23 6 -0.000000058 -0.000000361 -0.000000210 24 6 -0.000000073 0.000000048 -0.000000090 25 6 -0.000000003 -0.000000122 0.000000062 26 6 0.000000358 0.000000335 0.000000031 27 6 0.000000458 0.000000718 0.000000345 28 6 0.000000658 0.000000930 0.000000397 29 6 0.000000692 0.000000733 0.000000269 30 6 0.000000384 0.000000386 0.000000128 31 6 0.000000322 0.000000117 0.000000013 32 1 -0.000000939 0.000000765 0.000001249 33 1 -0.000000462 0.000000342 0.000000849 34 1 0.000000172 0.000000169 0.000000045 35 1 0.000000215 -0.000000457 -0.000000448 36 1 -0.000000403 -0.000001237 -0.000000833 37 1 -0.000000685 -0.000001043 -0.000000470 38 1 -0.000000717 -0.000000853 -0.000000288 39 1 0.000000153 0.000000295 0.000000137 40 1 0.000000288 0.000000057 -0.000000050 41 1 0.000000578 0.000000828 0.000000345 42 1 0.000000787 0.000000930 0.000000340 43 1 0.000000352 0.000000249 0.000000003 44 1 -0.000000451 -0.000000232 0.000000131 45 1 -0.000000512 -0.000000227 0.000000124 46 1 0.000000885 0.000000062 -0.000000450 47 1 0.000000898 -0.000000359 -0.000000826 48 1 0.000000912 0.000000010 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000063 Search for a local minimum. Step number 221 out of a maximum of 270 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 221 DE= 7.28D-12 DEPred=-1.19D-11 R=-6.11D-01 Trust test=-6.11D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.55377588D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003449 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.634935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975960 6.687833 2 9 0 -2.023072 10.801315 2.789516 3 9 0 2.366676 9.389047 -0.064357 4 8 0 1.086727 8.436989 4.451643 5 7 0 1.114475 11.198076 5.101786 6 7 0 2.091501 10.926233 5.992994 7 7 0 2.730209 12.591040 4.598065 8 7 0 -0.482872 7.381293 6.490174 9 7 0 3.758080 4.204123 11.986496 10 6 0 3.034045 11.786230 5.648958 11 6 0 1.514399 12.187879 4.279499 12 6 0 -0.113711 10.439112 5.102065 13 6 0 -0.055711 9.197586 4.168442 14 6 0 -1.347735 8.334939 4.370523 15 6 0 -1.352041 7.106942 3.450614 16 6 0 -1.466693 7.890384 5.802420 17 6 0 -2.180350 7.281626 8.048479 18 6 0 -0.859631 7.036327 7.770414 19 6 0 2.978132 4.688866 11.273377 20 6 0 0.127337 6.443666 8.683991 21 6 0 -0.105089 6.381584 10.065754 22 6 0 0.823495 5.805734 10.917169 23 6 0 2.016631 5.283164 10.397749 24 6 0 2.264238 5.348897 9.020071 25 6 0 1.326475 5.924120 8.176603 26 6 0 0.056269 9.652057 2.717141 27 6 0 1.174311 9.306643 1.956444 28 6 0 1.280405 9.737405 0.642400 29 6 0 0.304995 10.513590 0.034952 30 6 0 -0.814913 10.866136 0.781479 31 6 0 -0.918332 10.434431 2.093904 32 1 0 3.973749 11.838087 6.181993 33 1 0 0.894723 12.578360 3.484231 34 1 0 0.938636 8.021950 5.322107 35 1 0 -2.212217 8.961761 4.133342 36 1 0 -2.730402 7.073619 8.954852 37 1 0 -1.012243 6.804131 10.485759 38 1 0 0.637291 5.764828 11.985028 39 1 0 3.188325 4.946628 8.618766 40 1 0 1.513943 5.969539 7.109693 41 1 0 1.956503 8.704825 2.401815 42 1 0 0.423443 10.832040 -0.994593 43 1 0 -1.610086 11.470839 0.359342 44 1 0 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6.330058 9.535972 4.994585 5.905713 18 C 2.544209 6.351226 8.793633 4.094436 5.323422 19 C 8.192200 11.590943 12.288604 8.010113 9.161417 20 C 3.984201 7.639254 9.498606 4.775620 6.034157 21 C 4.702319 8.726758 10.852355 6.096176 7.023311 22 C 6.076496 9.955778 11.653989 6.985401 7.936038 23 C 6.767349 10.230073 11.244398 6.794668 7.990450 24 C 6.296806 9.323610 9.942844 5.638563 7.133569 25 C 4.981338 8.001700 9.000065 4.499703 6.108523 26 C 5.261462 2.376907 3.625450 2.355150 3.032574 27 C 6.423564 3.626473 2.347800 2.643857 3.670732 28 C 7.592379 4.081050 1.341955 4.029755 4.695447 29 C 7.833950 3.618052 2.350530 4.942725 5.176542 30 C 6.917097 2.344368 3.608288 4.794485 4.743182 31 C 5.596699 1.356071 4.067210 3.683607 3.709826 32 H 7.954269 6.967471 6.899085 4.785026 3.122804 33 H 6.805591 3.486265 4.993079 4.257193 2.137746 34 H 4.132656 4.786502 5.737791 0.975652 3.188611 35 H 2.838792 2.285958 6.226518 3.355552 4.123817 36 H 2.450924 7.239296 10.615439 6.058725 6.829374 37 H 4.426879 8.731060 11.375581 6.594123 7.267520 38 H 6.775036 10.816708 12.700922 8.005894 8.782193 39 H 7.122249 9.768120 9.788096 5.827886 7.466632 40 H 4.922785 7.383797 7.992946 3.651857 5.615057 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146327 43 H 7.354621 2.554323 4.508660 5.764023 5.476167 44 H 4.164285 2.314248 6.132168 3.359784 2.074627 45 H 3.481095 3.835664 6.773969 2.735911 2.038921 46 H 4.215621 4.653040 5.478080 2.613221 5.170097 47 H 3.470084 4.394507 6.577953 3.936960 5.960059 48 H 4.611224 3.475402 4.884448 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409216 6.406670 0.000000 9 N 9.158947 11.224339 7.634765 0.000000 10 C 1.321493 1.358091 5.699107 9.908428 0.000000 11 C 2.204736 1.319930 5.655037 11.321319 2.084722 12 C 2.427756 3.601762 3.378370 10.062864 3.467303 13 C 3.305711 4.411514 2.978561 10.030037 4.294135 14 C 4.601690 5.898795 2.479990 10.056641 5.722394 15 C 5.736607 6.932296 3.173271 10.363444 6.779838 16 C 4.681179 6.415654 1.303872 8.895480 5.954646 17 C 5.979706 8.013040 2.306442 7.761697 7.296510 18 C 5.196130 7.335228 1.378391 6.864399 6.497912 19 C 8.220298 10.347251 6.488971 1.162684 9.055925 20 C 5.585052 7.826872 2.462587 5.394848 6.797305 21 C 6.485847 8.745963 3.731877 4.832666 7.653263 22 C 7.216290 9.466097 4.877219 3.510044 8.270847 23 C 7.159029 9.356846 5.091051 2.592507 8.116404 24 C 6.348205 8.498229 4.251780 3.513082 7.307274 25 C 5.511311 7.695727 2.870737 4.835946 6.608261 26 C 4.061638 4.396072 4.436533 11.371207 4.692270 27 C 4.445002 4.492910 5.196916 11.546147 4.820956 28 C 5.540762 5.088463 6.546516 12.862527 5.686701 29 C 6.233790 5.569512 7.218166 13.948928 6.370588 30 C 5.967474 5.487214 6.696535 13.814742 6.273229 31 C 4.950137 4.922766 5.370146 12.591621 5.485166 32 H 2.100013 2.149920 6.310266 9.592506 1.081600 33 H 3.233526 2.147043 6.159786 12.272536 3.144870 34 H 3.195943 4.960902 1.948206 8.181635 4.320576 35 H 5.083251 6.149407 3.323127 10.952241 6.148007 36 H 6.845874 8.901786 3.349730 7.715262 8.146563 37 H 6.841775 9.064170 4.071615 5.636331 8.036690 38 H 8.041101 10.273494 5.836193 3.489287 9.063525 39 H 6.622188 8.649447 4.892462 3.495360 7.458130 40 H 5.113648 7.185530 2.522722 5.651199 6.186949 41 H 4.224860 4.530430 4.941353 10.740954 4.604355 42 H 7.184543 6.300244 8.291610 14.951848 7.201562 43 H 6.762867 6.169261 7.455340 14.724574 7.046096 44 H 3.255140 3.966813 4.099970 10.999739 4.117016 45 H 2.502611 4.183026 2.764902 9.243803 3.735767 46 H 5.630407 6.945451 2.992431 9.638435 6.652174 47 H 6.629852 7.923924 3.467625 10.533771 7.737185 48 H 6.094500 6.953716 4.181370 11.328565 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206087 4.787699 4.820755 3.915364 4.675143 18 C 6.660405 4.388100 4.276860 3.672043 4.348347 19 C 10.358187 8.983869 8.944991 8.925041 9.262457 20 C 7.370175 5.371395 5.292237 4.935459 5.478753 21 C 8.355629 6.411069 6.535334 6.147797 6.770606 22 C 9.234056 7.494129 7.604142 7.346406 7.885146 23 C 9.239064 7.691971 7.643400 7.547168 7.933272 24 C 8.355056 6.849504 6.613084 6.601598 6.869283 25 C 7.379527 5.649077 5.356433 5.239245 5.559540 26 C 3.316248 2.517184 1.524913 2.537656 2.999822 27 C 3.716687 3.582795 2.533334 3.623906 3.667926 28 C 4.391818 4.724888 3.809145 4.772099 4.662100 29 C 4.720390 5.084929 4.352898 5.125935 5.100762 30 C 4.405547 4.397897 3.851229 4.424036 4.641587 31 C 3.710738 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623568 7.629430 33 H 1.081168 2.865433 3.577862 4.880650 5.914853 34 H 4.332840 2.645473 1.924003 2.496190 3.096275 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126064 5.746093 5.880045 4.951643 5.674295 37 H 8.595715 6.557789 6.822908 6.312847 7.049852 38 H 10.069761 8.353928 8.565226 8.278072 8.865378 39 H 8.606217 7.310130 6.956996 7.078422 7.210525 40 H 6.832111 5.163033 4.640588 4.613824 4.785019 41 H 3.981559 3.819017 2.722644 3.864015 3.820952 42 H 5.553785 6.132876 5.436723 6.177139 6.065357 43 H 5.064009 5.079077 4.700319 5.098261 5.354077 44 H 2.736724 1.091636 2.188440 2.824575 4.233866 45 H 3.304696 1.091569 2.178221 2.725676 4.171983 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714994 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596857 2.536034 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454114 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763375 10.314055 6.775111 27 C 4.875676 7.243433 6.564564 10.553808 7.385978 28 C 6.130567 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937360 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104712 31 C 4.530559 6.854912 6.616141 11.508982 7.774887 32 H 6.732521 7.881499 6.995822 8.833165 7.081995 33 H 5.738240 7.638312 7.222413 11.280758 8.078419 34 H 2.456342 4.208236 3.193653 7.119453 3.801507 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867997 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633841 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893434 7.143098 6.287794 9.791642 6.922747 42 H 7.643647 10.057948 9.637378 13.955934 10.631110 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395142 5.153361 5.022541 9.905022 6.144471 45 H 2.546482 3.916784 3.536381 8.150687 4.488624 46 H 2.767613 4.804080 4.193189 8.574683 5.087842 47 H 2.691683 4.484083 4.393338 9.424749 5.576530 48 H 3.436137 5.708149 5.405111 10.243405 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089736 9.051077 7.944762 6.731766 27 C 8.715144 9.626734 9.389010 8.169854 7.082019 28 C 10.098551 11.010798 10.749378 9.508539 8.444376 29 C 10.856272 11.868252 11.733483 10.547277 9.401763 30 C 10.335028 11.446583 11.474313 10.382461 9.148603 31 C 8.979828 10.114781 10.203107 9.163143 7.898183 32 H 7.841807 8.290674 8.035541 7.286062 6.779494 33 H 9.094838 10.055948 10.113124 9.207944 8.153752 34 H 5.126631 6.019102 5.867296 4.751565 3.563630 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274656 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066404 8.697490 7.426861 6.440297 42 H 11.933866 12.934985 12.771598 11.564898 10.440976 43 H 11.062547 12.226342 12.337342 11.291448 10.024922 44 H 7.106646 8.266951 8.584616 7.808171 6.570869 45 H 5.425576 6.531681 6.839287 6.122473 4.929051 46 H 6.445982 7.431454 7.308707 6.148433 4.918941 47 H 6.776859 7.930187 8.081778 7.112770 5.802186 48 H 7.834090 8.936222 8.936438 7.821889 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665715 6.508000 7.280121 7.282961 33 H 3.139216 3.621662 4.036803 4.063075 3.627594 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030536 9.211749 37 H 8.342891 9.153840 10.523880 11.167568 10.521971 38 H 10.066870 10.649194 12.035372 12.863339 12.395634 39 H 8.171904 8.212948 9.498112 10.629512 10.606109 40 H 5.914412 6.148787 7.488474 8.494817 8.333458 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323268 3.655697 4.738552 5.443709 5.226122 47 H 4.009956 4.730029 5.643921 5.965032 5.411112 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528029 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951184 4.913307 0.000000 35 H 2.828817 7.122949 4.811882 3.496324 0.000000 36 H 7.851832 8.679547 8.565710 5.249572 5.203898 37 H 9.143912 8.289947 9.273598 5.652638 6.815314 38 H 11.048053 9.038343 10.897432 7.041302 8.943660 39 H 9.463320 7.351663 9.479841 5.038518 8.087408 40 H 7.142084 6.430484 7.563327 2.781876 5.629949 41 H 3.369128 5.308140 4.159720 3.167092 4.521331 42 H 3.390762 8.069708 4.830280 6.932728 6.061383 43 H 2.135737 8.075726 4.155190 6.558952 4.571773 44 H 2.797208 5.152399 2.705773 3.635793 2.575763 45 H 4.102274 4.582244 3.800278 2.549818 3.015036 46 H 4.249164 7.395449 6.230513 2.672557 3.062344 47 H 4.431903 8.581357 6.845220 3.908534 2.517635 48 H 3.069275 7.893228 5.738727 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819084 10.110483 7.368304 5.462761 42 H 11.093418 12.250866 13.935312 11.606003 9.513808 43 H 9.719745 11.166015 13.144042 11.567548 9.251546 44 H 6.045247 7.113574 9.073858 8.325039 6.127936 45 H 4.822898 5.519195 7.348696 6.698142 4.618161 46 H 5.815412 6.883754 8.458291 6.373348 4.036088 47 H 5.374406 6.967077 8.861961 7.529216 5.141364 48 H 6.704210 8.114516 9.926686 8.087059 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460163 5.969720 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496666 6.399377 6.061010 4.768274 4.400704 47 H 4.899460 6.879769 5.990692 4.923652 4.818293 48 H 3.557226 5.138038 4.550291 4.421018 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822211224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000016 -0.000013 0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3528 3450. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 -0.000000960 -0.000000739 2 9 0.000000006 -0.000000202 -0.000000151 3 9 0.000000925 0.000001281 0.000000561 4 8 0.000000261 0.000000317 0.000000172 5 7 -0.000000754 0.000000005 0.000000576 6 7 -0.000000738 0.000000551 0.000000551 7 7 -0.000000614 0.000000736 0.000001195 8 7 0.000000126 -0.000000342 -0.000000360 9 7 -0.000000425 -0.000000025 0.000000018 10 6 -0.000000732 0.000000634 0.000001015 11 6 -0.000000611 0.000000393 0.000000901 12 6 -0.000000373 -0.000000091 0.000000150 13 6 0.000000163 0.000000212 0.000000064 14 6 0.000000254 -0.000000290 -0.000000362 15 6 0.000000797 -0.000000146 -0.000000551 16 6 0.000000072 -0.000000571 -0.000000343 17 6 -0.000000334 -0.000000950 -0.000000673 18 6 -0.000000173 -0.000000543 -0.000000706 19 6 -0.000000144 -0.000000254 0.000000121 20 6 -0.000000243 -0.000000486 -0.000000209 21 6 -0.000000395 -0.000000778 -0.000000228 22 6 -0.000000468 -0.000000624 -0.000000334 23 6 -0.000000371 -0.000000231 -0.000000026 24 6 0.000000076 -0.000000087 -0.000000001 25 6 0.000000151 -0.000000187 -0.000000268 26 6 0.000000234 0.000000302 0.000000147 27 6 0.000000596 0.000000690 0.000000244 28 6 0.000000754 0.000000895 0.000000342 29 6 0.000000624 0.000000762 0.000000270 30 6 0.000000432 0.000000378 0.000000042 31 6 0.000000198 0.000000184 0.000000025 32 1 -0.000000972 0.000000800 0.000001211 33 1 -0.000000652 0.000000451 0.000000589 34 1 0.000000148 0.000000171 0.000000067 35 1 0.000000137 -0.000000426 -0.000000494 36 1 -0.000000372 -0.000001238 -0.000000845 37 1 -0.000000603 -0.000001017 -0.000000556 38 1 -0.000000680 -0.000000830 -0.000000379 39 1 0.000000234 0.000000223 0.000000074 40 1 0.000000263 0.000000053 -0.000000162 41 1 0.000000612 0.000000824 0.000000376 42 1 0.000000792 0.000000928 0.000000350 43 1 0.000000350 0.000000241 0.000000011 44 1 -0.000000502 -0.000000207 0.000000066 45 1 -0.000000531 -0.000000261 0.000000052 46 1 0.000000862 0.000000067 -0.000000455 47 1 0.000000853 -0.000000379 -0.000000822 48 1 0.000000911 0.000000026 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000048 Search for a local minimum. Step number 222 out of a maximum of 270 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 222 DE= -5.46D-12 DEPred=-1.63D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.37628999D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003200 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 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R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.395050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975976 6.687836 2 9 0 -2.023079 10.801301 2.789507 3 9 0 2.366687 9.389062 -0.064352 4 8 0 1.086731 8.437000 4.451646 5 7 0 1.114460 11.198083 5.101792 6 7 0 2.091478 10.926247 5.993011 7 7 0 2.730193 12.591053 4.598086 8 7 0 -0.482869 7.381285 6.490168 9 7 0 3.758072 4.204097 11.986488 10 6 0 3.034022 11.786247 5.648983 11 6 0 1.514389 12.187886 4.279507 12 6 0 -0.113723 10.439115 5.102061 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334932 4.370519 15 6 0 -1.352024 7.106934 3.450613 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180340 7.281644 8.048483 18 6 0 -0.859624 7.036331 7.770412 19 6 0 2.978127 4.688845 11.273370 20 6 0 0.127342 6.443665 8.683988 21 6 0 -0.105060 6.381633 10.065757 22 6 0 0.823521 5.805777 10.917171 23 6 0 2.016629 5.283151 10.397743 24 6 0 2.264213 5.348834 9.020058 25 6 0 1.326452 5.924064 8.176591 26 6 0 0.056270 9.652058 2.717139 27 6 0 1.174317 9.306651 1.956446 28 6 0 1.280411 9.737413 0.642401 29 6 0 0.304997 10.513589 0.034950 30 6 0 -0.814916 10.866128 0.781473 31 6 0 -0.918335 10.434424 2.093899 32 1 0 3.973720 11.838110 6.182029 33 1 0 0.894720 12.578363 3.484232 34 1 0 0.938639 8.021956 5.322108 35 1 0 -2.212216 8.961748 4.133333 36 1 0 -2.730389 7.073645 8.954860 37 1 0 -1.012190 6.804226 10.485766 38 1 0 0.637338 5.764910 11.985035 39 1 0 3.188278 4.946522 8.618748 40 1 0 1.513901 5.969447 7.109676 41 1 0 1.956513 8.704840 2.401820 42 1 0 0.423446 10.832038 -0.994595 43 1 0 -1.610092 11.470824 0.359333 44 1 0 -0.937219 11.094419 4.812060 45 1 0 -0.271829 10.114801 6.132278 46 1 0 -0.462520 6.499240 3.630770 47 1 0 -2.238520 6.494176 3.634455 48 1 0 -1.357598 7.412352 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432437 3.917684 5.615129 2.836730 0.000000 6 N 5.892366 5.216093 6.255423 3.095427 1.350085 7 N 7.619839 5.391453 5.667734 4.469739 2.191958 8 N 2.556676 5.269122 7.423805 2.780963 4.364287 9 N 9.351797 12.709416 13.192519 9.045848 10.163836 10 C 7.179434 5.892453 6.231696 4.054998 2.080883 11 C 6.601081 4.081225 5.237264 3.779109 1.347518 12 C 4.085566 3.020716 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846397 15 C 3.718256 3.812574 5.602848 2.952740 5.054448 16 C 1.739513 4.226186 7.166575 2.939954 4.253716 17 C 1.715735 6.330050 9.535971 4.994580 5.905691 18 C 2.544208 6.351223 8.793632 4.094433 5.323413 19 C 8.192198 11.590949 12.288606 8.010116 9.161431 20 C 3.984200 7.639254 9.498604 4.775618 6.034155 21 C 4.702320 8.726744 10.852339 6.096158 7.023273 22 C 6.076496 9.955768 11.653975 6.985386 7.936010 23 C 6.767347 10.230077 11.244398 6.794670 7.990459 24 C 6.296803 9.323627 9.942859 5.638583 7.133615 25 C 4.981335 8.001717 9.000080 4.499726 6.108569 26 C 5.261457 2.376907 3.625450 2.355150 3.032578 27 C 6.423562 3.626473 2.347800 2.643858 3.670735 28 C 7.592376 4.081050 1.341955 4.029756 4.695451 29 C 7.833946 3.618052 2.350530 4.942726 5.176549 30 C 6.917091 2.344368 3.608288 4.794486 4.743189 31 C 5.596692 1.356071 4.067210 3.683607 3.709831 32 H 7.954237 6.967479 6.899106 4.785026 3.122805 33 H 6.805576 3.486279 4.993072 4.257187 2.137746 34 H 4.132651 4.786502 5.737792 0.975652 3.188610 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829348 37 H 4.426881 8.731031 11.375552 6.594090 7.267448 38 H 6.775037 10.816690 12.700900 8.005871 8.782144 39 H 7.122246 9.768148 9.788125 5.827922 7.466707 40 H 4.922781 7.383827 7.992978 3.651906 5.615140 41 H 6.564185 4.514709 2.591989 2.242776 3.770300 42 H 8.867640 4.506202 2.593014 5.986460 6.146334 43 H 7.354614 2.554323 4.508660 5.764024 5.476174 44 H 4.164269 2.314245 6.132164 3.359783 2.074628 45 H 3.481066 3.835658 6.773971 2.735913 2.038921 46 H 4.215633 4.653041 5.478084 2.613223 5.170097 47 H 3.470107 4.394505 6.577954 3.936961 5.960059 48 H 4.611237 3.475404 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406671 0.000000 9 N 9.158963 11.224351 7.634765 0.000000 10 C 1.321493 1.358091 5.699106 9.908442 0.000000 11 C 2.204736 1.319930 5.655040 11.321332 2.084722 12 C 2.427756 3.601763 3.378377 10.062881 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601689 5.898797 2.479988 10.056640 5.722394 15 C 5.736606 6.932299 3.173263 10.363431 6.779839 16 C 4.681171 6.415649 1.303872 8.895480 5.954638 17 C 5.979676 8.013015 2.306443 7.761695 7.296480 18 C 5.196115 7.335215 1.378391 6.864399 6.497895 19 C 8.220312 10.347260 6.488971 1.162683 9.055935 20 C 5.585045 7.826865 2.462587 5.394847 6.797295 21 C 6.485796 8.745912 3.731873 4.832666 7.653207 22 C 7.216251 9.466056 4.877216 3.510044 8.270800 23 C 7.159037 9.356850 5.091051 2.592507 8.116407 24 C 6.348259 8.498277 4.251783 3.513082 7.307328 25 C 5.511363 7.695774 2.870742 4.835946 6.608312 26 C 4.061646 4.396080 4.436534 11.371212 4.692279 27 C 4.445012 4.492918 5.196916 11.546150 4.820968 28 C 5.540774 5.088475 6.546516 12.862530 5.686716 29 C 6.233803 5.569529 7.218166 13.948932 6.370605 30 C 5.967484 5.487230 6.696535 13.814747 6.273245 31 C 4.950145 4.922779 5.370147 12.591627 5.485178 32 H 2.100013 2.149920 6.310263 9.592518 1.081600 33 H 3.233525 2.147043 6.159791 12.272550 3.144871 34 H 3.195943 4.960899 1.948207 8.181639 4.320574 35 H 5.083251 6.149412 3.323127 10.952243 6.148009 36 H 6.845838 8.901755 3.349730 7.715257 8.146525 37 H 6.841686 9.064082 4.071607 5.636332 8.036594 38 H 8.041037 10.273427 5.836188 3.489287 9.063451 39 H 6.622279 8.649533 4.892468 3.495359 7.458226 40 H 5.113747 7.185619 2.522731 5.651199 6.187048 41 H 4.224869 4.530432 4.941353 10.740957 4.604364 42 H 7.184556 6.300262 8.291610 14.951851 7.201580 43 H 6.762877 6.169280 7.455341 14.724579 7.046111 44 H 3.255140 3.966814 4.099981 10.999760 4.117017 45 H 2.502610 4.183026 2.764912 9.243825 3.735767 46 H 5.630407 6.945452 2.992420 9.638418 6.652175 47 H 6.629851 7.923926 3.467617 10.533756 7.737186 48 H 6.094501 6.953720 4.181363 11.328551 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206068 4.787685 4.820749 3.915364 4.675151 18 C 6.660396 4.388098 4.276857 3.672041 4.348346 19 C 10.358198 8.983885 8.944996 8.925040 9.262445 20 C 7.370172 5.371399 5.292237 4.935458 5.478747 21 C 8.355590 6.411045 6.535318 6.147792 6.770606 22 C 9.234024 7.494114 7.604130 7.346401 7.885144 23 C 9.239071 7.691984 7.643404 7.547166 7.933261 24 C 8.355100 6.849543 6.613104 6.601601 6.869265 25 C 7.379570 5.649117 5.356455 5.239249 5.559523 26 C 3.316252 2.517183 1.524913 2.537657 2.999823 27 C 3.716689 3.582794 2.533334 3.623907 3.667927 28 C 4.391823 4.724888 3.809145 4.772100 4.662101 29 C 4.720399 5.084928 4.352898 5.125935 5.100763 30 C 4.405559 4.397896 3.851229 4.424035 4.641587 31 C 3.710749 3.113914 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221418 6.623567 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914856 34 H 4.332837 2.645476 1.924004 2.496189 3.096272 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126040 5.746076 5.880038 4.951644 5.674305 37 H 8.595642 6.557739 6.822876 6.312836 7.049858 38 H 10.069708 8.353898 8.565206 8.278065 8.865379 39 H 8.606293 7.310190 6.957030 7.078428 7.210502 40 H 6.832192 5.163101 4.640630 4.613831 4.784992 41 H 3.981557 3.819017 2.722644 3.864017 3.820954 42 H 5.553795 6.132875 5.436723 6.177139 6.065358 43 H 5.064022 5.079076 4.700319 5.098261 5.354078 44 H 2.736726 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535669 7.917331 11.890659 8.766154 29 C 6.579040 8.991056 8.560669 12.937363 9.560424 30 C 5.872798 8.217198 7.969605 12.752486 9.104711 31 C 4.530558 6.854907 6.616138 11.508987 7.774887 32 H 6.732512 7.881464 6.995803 8.833173 7.081981 33 H 5.738241 7.638299 7.222408 11.280769 8.078418 34 H 2.456341 4.208231 3.193650 7.119456 3.801505 35 H 2.118839 4.260535 4.331867 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882181 4.633842 2.675365 3.408082 40 H 3.779264 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644163 9.878810 44 H 3.395144 5.153352 5.022544 9.905041 6.144479 45 H 2.546477 3.916764 3.536378 8.150708 4.488630 46 H 2.767613 4.804087 4.193185 8.574667 5.087833 47 H 2.691685 4.484097 4.393338 9.424735 5.576525 48 H 3.436137 5.708156 5.405109 10.243393 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944781 6.731785 27 C 8.715128 9.626721 9.389012 8.169872 7.082037 28 C 10.098535 11.010785 10.749380 9.508555 8.444393 29 C 10.856256 11.868239 11.733485 10.547294 9.401779 30 C 10.335014 11.446571 11.474316 10.382478 9.148619 31 C 8.979813 10.114770 10.203110 9.163161 7.898200 32 H 7.841742 8.290619 8.035542 7.286119 6.779546 33 H 9.094805 10.055922 10.113132 9.207984 8.153792 34 H 5.126614 6.019089 5.867298 4.751585 3.563653 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269419 9.066390 8.697491 7.426879 6.440316 42 H 11.933851 12.934973 12.771600 11.564914 10.440991 43 H 11.062533 12.226331 12.337345 11.291464 10.024937 44 H 7.106628 8.266941 8.584633 7.808211 6.570909 45 H 5.425552 6.531668 6.839304 6.122518 4.929097 46 H 6.445981 7.431449 7.308692 6.148409 4.918917 47 H 6.776869 7.930191 8.081766 7.112744 5.802159 48 H 7.834089 8.936218 8.936427 7.821873 6.539990 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668394 5.665729 6.508019 7.280142 7.282979 33 H 3.139218 3.621657 4.036800 4.063079 3.627603 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100497 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342861 9.153810 10.523851 11.167539 10.521942 38 H 10.066850 10.649172 12.035351 12.863318 12.395615 39 H 8.171936 8.212979 9.498141 10.629541 10.606138 40 H 5.914448 6.148823 7.488507 8.494848 8.333488 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323270 3.655701 4.738556 5.443712 5.226125 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528042 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951182 4.913304 0.000000 35 H 2.828816 7.122950 4.811890 3.496324 0.000000 36 H 7.851826 8.679504 8.565694 5.249566 5.203898 37 H 9.143882 8.289840 9.273535 5.652607 6.815304 38 H 11.048034 9.038257 10.897387 7.041281 8.943654 39 H 9.463350 7.351769 9.479908 5.038552 8.087417 40 H 7.142116 6.430587 7.563399 2.781928 5.629959 41 H 3.369128 5.308152 4.159711 3.167093 4.521332 42 H 3.390762 8.069731 4.830283 6.932729 6.061382 43 H 2.135737 8.075743 4.155203 6.558952 4.571772 44 H 2.797203 5.152399 2.705775 3.635797 2.575766 45 H 4.102271 4.582243 3.800279 2.549825 3.015032 46 H 4.249166 7.395450 6.230514 2.672553 3.062344 47 H 4.431903 8.581357 6.845224 3.908532 2.517634 48 H 3.069276 7.893232 5.738731 3.764918 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819054 10.110461 7.368337 5.462800 42 H 11.093415 12.250837 13.935291 11.606031 9.513837 43 H 9.719739 11.165987 13.144023 11.567575 9.251574 44 H 6.045236 7.113531 9.073834 8.325097 6.127999 45 H 4.822875 5.519140 7.348667 6.698207 4.618236 46 H 5.815420 6.883759 8.458290 6.373318 4.036052 47 H 5.374423 6.967099 8.861973 7.529179 5.141319 48 H 6.704220 8.114519 9.926685 8.087038 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969714 4.518983 0.000000 45 H 4.568348 7.196537 6.079197 1.773519 0.000000 46 H 3.496671 6.399381 6.061012 4.768276 4.400703 47 H 4.899462 6.879769 5.990691 4.923654 4.818290 48 H 3.557226 5.138039 4.550292 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820545202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000015 0.000011 -0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000000995 -0.000000761 2 9 -0.000000015 -0.000000185 -0.000000204 3 9 0.000000963 0.000001263 0.000000540 4 8 0.000000204 0.000000338 0.000000108 5 7 -0.000000357 0.000000487 0.000000504 6 7 -0.000000660 0.000000138 0.000000855 7 7 -0.000001019 0.000000694 0.000000913 8 7 0.000000045 -0.000000346 -0.000000347 9 7 -0.000000238 -0.000000124 0.000000175 10 6 -0.000000999 0.000000590 0.000001045 11 6 -0.000000644 0.000000499 0.000000660 12 6 -0.000000370 -0.000000024 0.000000219 13 6 0.000000043 -0.000000030 -0.000000016 14 6 0.000000294 -0.000000223 -0.000000408 15 6 0.000000740 -0.000000112 -0.000000553 16 6 0.000000124 -0.000000434 -0.000000546 17 6 -0.000000210 -0.000000995 -0.000000701 18 6 -0.000000091 -0.000000654 -0.000000282 19 6 -0.000000414 -0.000000100 -0.000000084 20 6 -0.000000111 -0.000000524 -0.000000409 21 6 -0.000000496 -0.000000732 -0.000000524 22 6 -0.000000491 -0.000000673 -0.000000248 23 6 -0.000000107 -0.000000351 -0.000000135 24 6 0.000000003 0.000000006 -0.000000037 25 6 -0.000000020 -0.000000087 -0.000000096 26 6 0.000000374 0.000000323 0.000000070 27 6 0.000000501 0.000000696 0.000000322 28 6 0.000000684 0.000000917 0.000000380 29 6 0.000000667 0.000000750 0.000000288 30 6 0.000000384 0.000000373 0.000000138 31 6 0.000000282 0.000000173 -0.000000042 32 1 -0.000000938 0.000000768 0.000001247 33 1 -0.000000514 0.000000391 0.000000757 34 1 0.000000135 0.000000171 0.000000032 35 1 0.000000201 -0.000000437 -0.000000456 36 1 -0.000000384 -0.000001230 -0.000000856 37 1 -0.000000649 -0.000001054 -0.000000505 38 1 -0.000000711 -0.000000853 -0.000000279 39 1 0.000000194 0.000000272 0.000000105 40 1 0.000000285 0.000000060 -0.000000078 41 1 0.000000591 0.000000821 0.000000362 42 1 0.000000790 0.000000929 0.000000337 43 1 0.000000359 0.000000243 0.000000006 44 1 -0.000000477 -0.000000220 0.000000122 45 1 -0.000000526 -0.000000229 0.000000148 46 1 0.000000890 0.000000059 -0.000000446 47 1 0.000000896 -0.000000359 -0.000000824 48 1 0.000000910 0.000000011 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000047 Search for a local minimum. Step number 223 out of a maximum of 270 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 223 DE= 3.27D-11 DEPred=-1.40D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.24311438D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003036 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11734 -0.00000 0.00000 -0.00001 -0.00001 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 0.00000 -0.00000 -0.00000 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00000 -0.00000 -0.87695 D7 -2.97332 0.00000 0.00000 -0.00000 -0.00000 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.273464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975961 6.687833 2 9 0 -2.023072 10.801314 2.789515 3 9 0 2.366678 9.389049 -0.064355 4 8 0 1.086726 8.436989 4.451643 5 7 0 1.114474 11.198076 5.101786 6 7 0 2.091500 10.926233 5.992994 7 7 0 2.730207 12.591040 4.598066 8 7 0 -0.482873 7.381292 6.490174 9 7 0 3.758080 4.204123 11.986496 10 6 0 3.034044 11.786230 5.648958 11 6 0 1.514398 12.187879 4.279499 12 6 0 -0.113712 10.439111 5.102066 13 6 0 -0.055712 9.197586 4.168442 14 6 0 -1.347735 8.334939 4.370523 15 6 0 -1.352041 7.106942 3.450614 16 6 0 -1.466693 7.890384 5.802420 17 6 0 -2.180349 7.281627 8.048479 18 6 0 -0.859631 7.036327 7.770414 19 6 0 2.978132 4.688866 11.273377 20 6 0 0.127337 6.443666 8.683991 21 6 0 -0.105088 6.381587 10.065754 22 6 0 0.823497 5.805737 10.917169 23 6 0 2.016631 5.283164 10.397749 24 6 0 2.264237 5.348893 9.020070 25 6 0 1.326474 5.924117 8.176602 26 6 0 0.056269 9.652057 2.717141 27 6 0 1.174311 9.306643 1.956445 28 6 0 1.280406 9.737406 0.642401 29 6 0 0.304996 10.513591 0.034952 30 6 0 -0.814913 10.866136 0.781479 31 6 0 -0.918332 10.434431 2.093904 32 1 0 3.973747 11.838087 6.181993 33 1 0 0.894722 12.578360 3.484232 34 1 0 0.938635 8.021949 5.322106 35 1 0 -2.212218 8.961760 4.133342 36 1 0 -2.730401 7.073621 8.954853 37 1 0 -1.012240 6.804136 10.485759 38 1 0 0.637294 5.764833 11.985028 39 1 0 3.188322 4.946623 8.618765 40 1 0 1.513941 5.969534 7.109692 41 1 0 1.956504 8.704826 2.401817 42 1 0 0.423445 10.832040 -0.994592 43 1 0 -1.610085 11.470839 0.359341 44 1 0 -0.937208 11.094419 4.812072 45 1 0 -0.271809 10.114797 6.132283 46 1 0 -0.462539 6.499243 3.630765 47 1 0 -2.238539 6.494189 3.634460 48 1 0 -1.357618 7.412363 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245415 4.789461 0.000000 5 N 5.432460 3.917680 5.615123 2.836733 0.000000 6 N 5.892395 5.216089 6.255408 3.095427 1.350085 7 N 7.619862 5.391441 5.667722 4.469743 2.191957 8 N 2.556675 5.269122 7.423805 2.780961 4.364284 9 N 9.351798 12.709410 13.192516 9.045844 10.163821 10 C 7.179462 5.892444 6.231678 4.055000 2.080882 11 C 6.601100 4.081214 5.237261 3.779115 1.347518 12 C 4.085585 3.020718 5.826394 2.423343 1.443769 13 C 4.035301 2.888580 4.880697 1.401383 2.498485 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718243 3.812574 5.602847 2.952739 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253721 17 C 1.715735 6.330058 9.535972 4.994585 5.905712 18 C 2.544208 6.351227 8.793633 4.094436 5.323421 19 C 8.192200 11.590944 12.288603 8.010112 9.161417 20 C 3.984201 7.639254 9.498605 4.775619 6.034156 21 C 4.702319 8.726758 10.852353 6.096175 7.023309 22 C 6.076496 9.955777 11.653987 6.985400 7.936036 23 C 6.767349 10.230074 11.244396 6.794668 7.990450 24 C 6.296806 9.323611 9.942843 5.638563 7.133571 25 C 4.981338 8.001701 9.000065 4.499704 6.108525 26 C 5.261462 2.376907 3.625450 2.355149 3.032574 27 C 6.423564 3.626473 2.347800 2.643857 3.670731 28 C 7.592379 4.081050 1.341955 4.029754 4.695446 29 C 7.833950 3.618052 2.350530 4.942725 5.176541 30 C 6.917097 2.344368 3.608288 4.794485 4.743182 31 C 5.596699 1.356071 4.067210 3.683607 3.709826 32 H 7.954268 6.967471 6.899082 4.785026 3.122804 33 H 6.805589 3.486265 4.993079 4.257194 2.137746 34 H 4.132655 4.786502 5.737791 0.975652 3.188611 35 H 2.838792 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829372 37 H 4.426879 8.731059 11.375578 6.594121 7.267516 38 H 6.775036 10.816707 12.700920 8.005892 8.782189 39 H 7.122249 9.768122 9.788096 5.827888 7.466636 40 H 4.922785 7.383799 7.992947 3.651859 5.615061 41 H 6.564185 4.514709 2.591989 2.242774 3.770298 42 H 8.867644 4.506202 2.593014 5.986458 6.146327 43 H 7.354622 2.554323 4.508660 5.764023 5.476167 44 H 4.164284 2.314249 6.132169 3.359784 2.074627 45 H 3.481094 3.835665 6.773969 2.735911 2.038921 46 H 4.215621 4.653040 5.478080 2.613221 5.170097 47 H 3.470086 4.394507 6.577953 3.936960 5.960059 48 H 4.611225 3.475402 4.884449 3.350819 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409216 6.406671 0.000000 9 N 9.158947 11.224340 7.634765 0.000000 10 C 1.321493 1.358091 5.699107 9.908429 0.000000 11 C 2.204736 1.319930 5.655038 11.321319 2.084722 12 C 2.427756 3.601762 3.378370 10.062864 3.467302 13 C 3.305711 4.411513 2.978561 10.030037 4.294135 14 C 4.601690 5.898795 2.479990 10.056641 5.722394 15 C 5.736606 6.932296 3.173270 10.363444 6.779837 16 C 4.681179 6.415654 1.303872 8.895480 5.954646 17 C 5.979705 8.013038 2.306442 7.761697 7.296509 18 C 5.196129 7.335228 1.378391 6.864399 6.497911 19 C 8.220298 10.347251 6.488971 1.162684 9.055926 20 C 5.585052 7.826872 2.462587 5.394848 6.797305 21 C 6.485844 8.745960 3.731877 4.832666 7.653261 22 C 7.216288 9.466095 4.877218 3.510044 8.270844 23 C 7.159029 9.356846 5.091051 2.592507 8.116404 24 C 6.348208 8.498232 4.251780 3.513082 7.307277 25 C 5.511314 7.695730 2.870738 4.835946 6.608264 26 C 4.061638 4.396071 4.436533 11.371206 4.692269 27 C 4.445000 4.492909 5.196915 11.546146 4.820955 28 C 5.540761 5.088461 6.546516 12.862526 5.686699 29 C 6.233789 5.569511 7.218166 13.948927 6.370587 30 C 5.967473 5.487213 6.696535 13.814741 6.273228 31 C 4.950137 4.922766 5.370146 12.591621 5.485165 32 H 2.100013 2.149920 6.310267 9.592506 1.081600 33 H 3.233526 2.147043 6.159786 12.272537 3.144870 34 H 3.195943 4.960903 1.948206 8.181635 4.320577 35 H 5.083251 6.149407 3.323127 10.952241 6.148007 36 H 6.845872 8.901784 3.349730 7.715262 8.146561 37 H 6.841770 9.064166 4.071614 5.636331 8.036686 38 H 8.041097 10.273491 5.836192 3.489287 9.063521 39 H 6.622192 8.649451 4.892462 3.495360 7.458135 40 H 5.113653 7.185535 2.522722 5.651199 6.186955 41 H 4.224858 4.530429 4.941352 10.740953 4.604353 42 H 7.184542 6.300242 8.291610 14.951847 7.201560 43 H 6.762867 6.169260 7.455341 14.724574 7.046095 44 H 3.255140 3.966813 4.099970 10.999739 4.117016 45 H 2.502611 4.183026 2.764902 9.243802 3.735767 46 H 5.630406 6.945451 2.992430 9.638435 6.652174 47 H 6.629852 7.923924 3.467624 10.533771 7.737185 48 H 6.094499 6.953715 4.181369 11.328564 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206086 4.787698 4.820754 3.915364 4.675144 18 C 6.660404 4.388100 4.276860 3.672043 4.348347 19 C 10.358187 8.983869 8.944991 8.925041 9.262457 20 C 7.370174 5.371394 5.292236 4.935459 5.478753 21 C 8.355627 6.411067 6.535333 6.147797 6.770606 22 C 9.234053 7.494127 7.604141 7.346406 7.885146 23 C 9.239064 7.691971 7.643400 7.547168 7.933272 24 C 8.355058 6.849505 6.613085 6.601598 6.869282 25 C 7.379529 5.649078 5.356434 5.239246 5.559539 26 C 3.316247 2.517184 1.524913 2.537656 2.999822 27 C 3.716686 3.582794 2.533334 3.623907 3.667926 28 C 4.391817 4.724888 3.809145 4.772100 4.662100 29 C 4.720389 5.084929 4.352898 5.125936 5.100762 30 C 4.405546 4.397898 3.851229 4.424036 4.641587 31 C 3.710738 3.113915 2.564685 3.126539 3.619524 32 H 3.128936 4.453167 5.221415 6.623568 7.629429 33 H 1.081168 2.865433 3.577862 4.880650 5.914853 34 H 4.332840 2.645473 1.924003 2.496189 3.096275 35 H 4.931214 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746091 5.880045 4.951643 5.674296 37 H 8.595711 6.557786 6.822906 6.312846 7.049853 38 H 10.069757 8.353925 8.565225 8.278072 8.865379 39 H 8.606221 7.310132 6.956998 7.078422 7.210524 40 H 6.832116 5.163036 4.640590 4.613824 4.785018 41 H 3.981559 3.819016 2.722644 3.864016 3.820953 42 H 5.553784 6.132876 5.436723 6.177140 6.065358 43 H 5.064008 5.079077 4.700319 5.098262 5.354078 44 H 2.736724 1.091636 2.188440 2.824576 4.233866 45 H 3.304696 1.091569 2.178221 2.725676 4.171983 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714994 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454114 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752481 9.104712 31 C 4.530559 6.854912 6.616141 11.508982 7.774888 32 H 6.732521 7.881498 6.995822 8.833165 7.081995 33 H 5.738240 7.638311 7.222412 11.280758 8.078418 34 H 2.456341 4.208235 3.193653 7.119453 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882185 4.633841 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516696 8.774824 8.669029 13.644158 9.878810 44 H 3.395141 5.153359 5.022540 9.905022 6.144470 45 H 2.546482 3.916782 3.536380 8.150687 4.488623 46 H 2.767613 4.804081 4.193189 8.574683 5.087842 47 H 2.691683 4.484084 4.393338 9.424749 5.576530 48 H 3.436137 5.708150 5.405111 10.243405 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089735 9.051077 7.944763 6.731767 27 C 8.715142 9.626733 9.389009 8.169854 7.082019 28 C 10.098549 11.010797 10.749378 9.508539 8.444376 29 C 10.856270 11.868250 11.733483 10.547278 9.401763 30 C 10.335028 11.446582 11.474313 10.382462 9.148603 31 C 8.979827 10.114780 10.203107 9.163144 7.898184 32 H 7.841804 8.290671 8.035541 7.286065 6.779497 33 H 9.094836 10.055946 10.113124 9.207946 8.153754 34 H 5.126630 6.019101 5.867296 4.751566 3.563631 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253046 5.274656 5.284444 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697489 7.426861 6.440297 42 H 11.933865 12.934984 12.771598 11.564898 10.440976 43 H 11.062547 12.226341 12.337342 11.291448 10.024922 44 H 7.106643 8.266949 8.584616 7.808172 6.570871 45 H 5.425573 6.531679 6.839286 6.122474 4.929052 46 H 6.445983 7.431454 7.308707 6.148432 4.918940 47 H 6.776860 7.930188 8.081778 7.112770 5.802185 48 H 7.834090 8.936222 8.936438 7.821889 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668383 5.665713 6.507998 7.280120 7.282960 33 H 3.139216 3.621661 4.036803 4.063075 3.627593 34 H 3.197134 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100500 36 H 7.302254 8.319308 9.606206 10.030536 9.211749 37 H 8.342889 9.153838 10.523878 11.167566 10.521969 38 H 10.066869 10.649192 12.035370 12.863337 12.395633 39 H 8.171906 8.212948 9.498112 10.629513 10.606111 40 H 5.914414 6.148788 7.488475 8.494819 8.333460 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976086 4.913802 4.970041 4.038905 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323268 3.655697 4.738552 5.443709 5.226122 47 H 4.009956 4.730030 5.643921 5.965033 5.411112 48 H 2.667390 3.193273 3.931823 4.240541 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528029 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951185 4.913308 0.000000 35 H 2.828817 7.122949 4.811882 3.496323 0.000000 36 H 7.851832 8.679545 8.565709 5.249571 5.203898 37 H 9.143910 8.289942 9.273594 5.652636 6.815313 38 H 11.048052 9.038338 10.897429 7.041300 8.943659 39 H 9.463322 7.351669 9.479844 5.038520 8.087409 40 H 7.142085 6.430489 7.563331 2.781878 5.629950 41 H 3.369128 5.308138 4.159720 3.167092 4.521331 42 H 3.390762 8.069706 4.830279 6.932728 6.061384 43 H 2.135737 8.075725 4.155190 6.558952 4.571774 44 H 2.797208 5.152398 2.705773 3.635793 2.575763 45 H 4.102275 4.582243 3.800278 2.549818 3.015036 46 H 4.249164 7.395448 6.230513 2.672556 3.062344 47 H 4.431904 8.581357 6.845219 3.908534 2.517635 48 H 3.069275 7.893228 5.738727 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819081 10.110481 7.368305 5.462762 42 H 11.093418 12.250864 13.935310 11.606004 9.513809 43 H 9.719745 11.166014 13.144041 11.567549 9.251547 44 H 6.045246 7.113570 9.073855 8.325041 6.127938 45 H 4.822896 5.519191 7.348693 6.698144 4.618164 46 H 5.815413 6.883754 8.458292 6.373347 4.036086 47 H 5.374408 6.967079 8.861962 7.529215 5.141362 48 H 6.704211 8.114516 9.926687 8.087059 5.700456 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460163 5.969721 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496667 6.399377 6.061010 4.768274 4.400704 47 H 4.899460 6.879770 5.990693 4.923652 4.818293 48 H 3.557227 5.138039 4.550291 4.421018 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822624965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000013 -0.000011 0.000014 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000000973 -0.000000789 2 9 0.000000033 -0.000000220 -0.000000136 3 9 0.000000924 0.000001281 0.000000557 4 8 0.000000270 0.000000307 0.000000199 5 7 -0.000000852 -0.000000032 0.000000572 6 7 -0.000000678 0.000000598 0.000000560 7 7 -0.000000606 0.000000691 0.000001250 8 7 0.000000149 -0.000000305 -0.000000473 9 7 -0.000000381 -0.000000051 0.000000058 10 6 -0.000000652 0.000000675 0.000001017 11 6 -0.000000610 0.000000438 0.000000851 12 6 -0.000000410 -0.000000110 0.000000111 13 6 0.000000149 0.000000176 0.000000030 14 6 0.000000252 -0.000000280 -0.000000303 15 6 0.000000758 -0.000000147 -0.000000556 16 6 -0.000000122 -0.000000470 -0.000000476 17 6 -0.000000360 -0.000000919 -0.000000735 18 6 -0.000000250 -0.000000614 -0.000000444 19 6 -0.000000460 -0.000000059 -0.000000168 20 6 -0.000000211 -0.000000476 -0.000000301 21 6 -0.000000355 -0.000000821 -0.000000058 22 6 -0.000000189 -0.000000749 -0.000000396 23 6 -0.000000329 -0.000000256 -0.000000012 24 6 0.000000030 -0.000000106 0.000000275 25 6 0.000000323 -0.000000281 -0.000000207 26 6 0.000000229 0.000000311 0.000000124 27 6 0.000000583 0.000000701 0.000000250 28 6 0.000000751 0.000000896 0.000000364 29 6 0.000000653 0.000000758 0.000000246 30 6 0.000000430 0.000000390 0.000000023 31 6 0.000000184 0.000000157 0.000000082 32 1 -0.000000985 0.000000802 0.000001206 33 1 -0.000000637 0.000000434 0.000000616 34 1 0.000000187 0.000000157 0.000000091 35 1 0.000000161 -0.000000441 -0.000000482 36 1 -0.000000362 -0.000001248 -0.000000823 37 1 -0.000000650 -0.000000979 -0.000000553 38 1 -0.000000698 -0.000000797 -0.000000452 39 1 0.000000141 0.000000252 0.000000067 40 1 0.000000246 0.000000051 -0.000000206 41 1 0.000000596 0.000000834 0.000000365 42 1 0.000000788 0.000000929 0.000000346 43 1 0.000000337 0.000000247 0.000000005 44 1 -0.000000520 -0.000000208 0.000000060 45 1 -0.000000531 -0.000000255 0.000000053 46 1 0.000000874 0.000000059 -0.000000457 47 1 0.000000874 -0.000000371 -0.000000829 48 1 0.000000915 0.000000022 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000076 Search for a local minimum. Step number 224 out of a maximum of 270 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 224 DE= -6.14D-11 DEPred=-1.27D-11 R= 4.82D+00 Trust test= 4.82D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.16741982D-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= 2.47670428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004904 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 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D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.212495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961544 7.975988 6.687839 2 9 0 -2.023083 10.801292 2.789502 3 9 0 2.366695 9.389071 -0.064347 4 8 0 1.086734 8.437006 4.451649 5 7 0 1.114451 11.198089 5.101794 6 7 0 2.091466 10.926259 5.993017 7 7 0 2.730181 12.591065 4.598092 8 7 0 -0.482868 7.381280 6.490166 9 7 0 3.758067 4.204079 11.986482 10 6 0 3.034008 11.786262 5.648993 11 6 0 1.514379 12.187893 4.279509 12 6 0 -0.113730 10.439116 5.102060 13 6 0 -0.055711 9.197589 4.168440 14 6 0 -1.347727 8.334929 4.370517 15 6 0 -1.352014 7.106928 3.450613 16 6 0 -1.466687 7.890380 5.802416 17 6 0 -2.180334 7.281655 8.048486 18 6 0 -0.859621 7.036334 7.770412 19 6 0 2.978123 4.688831 11.273365 20 6 0 0.127344 6.443664 8.683987 21 6 0 -0.105044 6.381660 10.065760 22 6 0 0.823536 5.805799 10.917172 23 6 0 2.016627 5.283141 10.397740 24 6 0 2.264197 5.348796 9.020051 25 6 0 1.326438 5.924031 8.176585 26 6 0 0.056271 9.652058 2.717139 27 6 0 1.174321 9.306656 1.956448 28 6 0 1.280416 9.737417 0.642403 29 6 0 0.305000 10.513589 0.034949 30 6 0 -0.814916 10.866123 0.781471 31 6 0 -0.918335 10.434420 2.093897 32 1 0 3.973703 11.838130 6.182042 33 1 0 0.894712 12.578365 3.484230 34 1 0 0.938642 8.021959 5.322110 35 1 0 -2.212215 8.961740 4.133328 36 1 0 -2.730381 7.073661 8.954866 37 1 0 -1.012160 6.804279 10.485772 38 1 0 0.637364 5.764954 11.985039 39 1 0 3.188249 4.946458 8.618736 40 1 0 1.513876 5.969392 7.109667 41 1 0 1.956519 8.704848 2.401825 42 1 0 0.423449 10.832038 -0.994595 43 1 0 -1.610094 11.470816 0.359329 44 1 0 -0.937227 11.094417 4.812055 45 1 0 -0.271837 10.114803 6.132276 46 1 0 -0.462508 6.499238 3.630774 47 1 0 -2.238508 6.494168 3.634454 48 1 0 -1.357585 7.412345 2.401442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905108 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647757 4.245414 4.789463 0.000000 5 N 5.432423 3.917685 5.615129 2.836730 0.000000 6 N 5.892350 5.216094 6.255427 3.095429 1.350085 7 N 7.619824 5.391456 5.667736 4.469739 2.191958 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351796 12.709419 13.192519 9.045849 10.163849 10 C 7.179418 5.892454 6.231700 4.055000 2.080883 11 C 6.601068 4.081228 5.237264 3.779109 1.347518 12 C 4.085553 3.020715 5.826394 2.423343 1.443769 13 C 4.035288 2.888578 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880151 2.437950 3.846398 15 C 3.718264 3.812575 5.602850 2.952740 5.054448 16 C 1.739512 4.226184 7.166575 2.939954 4.253714 17 C 1.715735 6.330046 9.535971 4.994578 5.905680 18 C 2.544208 6.351222 8.793631 4.094432 5.323410 19 C 8.192197 11.590952 12.288605 8.010117 9.161441 20 C 3.984200 7.639254 9.498604 4.775618 6.034157 21 C 4.702321 8.726737 10.852331 6.096148 7.023255 22 C 6.076497 9.955762 11.653967 6.985378 7.935997 23 C 6.767346 10.230079 11.244398 6.794671 7.990468 24 C 6.296802 9.323637 9.942868 5.638595 7.133645 25 C 4.981334 8.001727 9.000089 4.499739 6.108598 26 C 5.261453 2.376907 3.625450 2.355150 3.032579 27 C 6.423560 3.626473 2.347800 2.643859 3.670736 28 C 7.592375 4.081050 1.341955 4.029756 4.695452 29 C 7.833944 3.618052 2.350530 4.942726 5.176549 30 C 6.917087 2.344368 3.608288 4.794486 4.743190 31 C 5.596687 1.356071 4.067210 3.683607 3.709832 32 H 7.954221 6.967481 6.899111 4.785028 3.122805 33 H 6.805564 3.486282 4.993069 4.257185 2.137746 34 H 4.132648 4.786502 5.737792 0.975652 3.188612 35 H 2.838790 2.285955 6.226517 3.355553 4.123820 36 H 2.450926 7.239282 10.615438 6.058716 6.829334 37 H 4.426883 8.731016 11.375536 6.594072 7.267411 38 H 6.775038 10.816680 12.700887 8.005858 8.782120 39 H 7.122244 9.768164 9.788141 5.827942 7.466754 40 H 4.922778 7.383844 7.992996 3.651934 5.615191 41 H 6.564184 4.514709 2.591990 2.242777 3.770300 42 H 8.867638 4.506202 2.593014 5.986460 6.146335 43 H 7.354610 2.554323 4.508660 5.764024 5.476175 44 H 4.164256 2.314244 6.132162 3.359783 2.074628 45 H 3.481050 3.835657 6.773971 2.735914 2.038921 46 H 4.215640 4.653042 5.478088 2.613223 5.170097 47 H 3.470120 4.394505 6.577955 3.936961 5.960059 48 H 4.611245 3.475405 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158978 11.224366 7.634764 0.000000 10 C 1.321493 1.358091 5.699110 9.908458 0.000000 11 C 2.204736 1.319930 5.655044 11.321345 2.084722 12 C 2.427757 3.601763 3.378382 10.062890 3.467303 13 C 3.305714 4.411516 2.978565 10.030046 4.294138 14 C 4.601690 5.898798 2.479988 10.056638 5.722395 15 C 5.736607 6.932300 3.173258 10.363422 6.779840 16 C 4.681169 6.415648 1.303872 8.895479 5.954636 17 C 5.979663 8.013002 2.306443 7.761694 7.296466 18 C 5.196111 7.335212 1.378391 6.864398 6.497892 19 C 8.220325 10.347272 6.488970 1.162683 9.055949 20 C 5.585047 7.826866 2.462587 5.394846 6.797297 21 C 6.485774 8.745890 3.731871 4.832665 7.653182 22 C 7.216236 9.466039 4.877214 3.510043 8.270782 23 C 7.159048 9.356860 5.091051 2.592506 8.116419 24 C 6.348296 8.498313 4.251785 3.513081 7.307367 25 C 5.511399 7.695807 2.870745 4.835945 6.608349 26 C 4.061648 4.396082 4.436535 11.371213 4.692282 27 C 4.445015 4.492920 5.196916 11.546151 4.820971 28 C 5.540777 5.088477 6.546516 12.862531 5.686720 29 C 6.233806 5.569532 7.218166 13.948933 6.370610 30 C 5.967486 5.487234 6.696536 13.814749 6.273248 31 C 4.950147 4.922782 5.370147 12.591629 5.485180 32 H 2.100013 2.149920 6.310268 9.592537 1.081600 33 H 3.233525 2.147043 6.159794 12.272561 3.144871 34 H 3.195947 4.960901 1.948208 8.181639 4.320577 35 H 5.083252 6.149413 3.323128 10.952243 6.148010 36 H 6.845821 8.901739 3.349730 7.715255 8.146508 37 H 6.841641 9.064037 4.071602 5.636332 8.036546 38 H 8.041008 10.273395 5.836186 3.489286 9.063418 39 H 6.622337 8.649591 4.892470 3.495358 7.458290 40 H 5.113809 7.185677 2.522735 5.651199 6.187111 41 H 4.224872 4.530433 4.941354 10.740957 4.604367 42 H 7.184559 6.300265 8.291610 14.951852 7.201585 43 H 6.762879 6.169283 7.455341 14.724582 7.046115 44 H 3.255139 3.966815 4.099986 10.999770 4.117017 45 H 2.502609 4.183025 2.764917 9.243836 3.735766 46 H 5.630408 6.945454 2.992413 9.638406 6.652177 47 H 6.629851 7.923927 3.467612 10.533745 7.737187 48 H 6.094502 6.953722 4.181358 11.328541 6.997416 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800549 2.546666 1.566628 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447441 2.969351 2.523792 1.504031 2.481516 17 C 7.206057 4.787676 4.820745 3.915364 4.675156 18 C 6.660394 4.388096 4.276856 3.672041 4.348344 19 C 10.358209 8.983893 8.944998 8.925038 9.262436 20 C 7.370173 5.371402 5.292237 4.935457 5.478743 21 C 8.355571 6.411033 6.535309 6.147789 6.770606 22 C 9.234011 7.494106 7.604123 7.346399 7.885142 23 C 9.239080 7.691991 7.643406 7.547165 7.933253 24 C 8.355131 6.849566 6.613116 6.601602 6.869253 25 C 7.379600 5.649140 5.356467 5.239250 5.559511 26 C 3.316253 2.517183 1.524913 2.537657 2.999823 27 C 3.716689 3.582794 2.533334 3.623908 3.667929 28 C 4.391823 4.724888 3.809145 4.772100 4.662103 29 C 4.720400 5.084928 4.352898 5.125935 5.100764 30 C 4.405561 4.397896 3.851229 4.424035 4.641589 31 C 3.710750 3.113914 2.564684 3.126538 3.619525 32 H 3.128936 4.453168 5.221419 6.623569 7.629432 33 H 1.081168 2.865434 3.577861 4.880654 5.914857 34 H 4.332839 2.645478 1.924005 2.496189 3.096270 35 H 4.931220 2.743123 2.169647 1.093842 2.155545 36 H 8.126027 5.746065 5.880034 4.951645 5.674311 37 H 8.595603 6.557711 6.822859 6.312831 7.049862 38 H 10.069682 8.353881 8.565194 8.278062 8.865379 39 H 8.606341 7.310223 6.957048 7.078430 7.210486 40 H 6.832243 5.163140 4.640654 4.613835 4.784975 41 H 3.981556 3.819016 2.722644 3.864017 3.820955 42 H 5.553796 6.132875 5.436723 6.177139 6.065360 43 H 5.064025 5.079076 4.700319 5.098260 5.354079 44 H 2.736726 1.091636 2.188439 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725672 4.171980 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880576 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613037 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232169 0.000000 21 C 4.722966 3.030877 2.503319 3.718857 1.402549 22 C 5.979242 4.408032 3.774829 2.452903 2.424597 23 C 6.328363 5.208410 4.271925 1.429824 2.802348 24 C 5.543674 4.943049 3.763990 2.454113 2.424421 25 C 4.159899 3.762580 2.486172 3.720729 1.401893 26 C 3.865468 6.248558 5.763371 10.314061 6.775111 27 C 4.875677 7.243429 6.564561 10.553811 7.385977 28 C 6.130567 8.535667 7.917331 11.890659 8.766154 29 C 6.579040 8.991054 8.560668 12.937364 9.560424 30 C 5.872797 8.217195 7.969604 12.752487 9.104711 31 C 4.530556 6.854903 6.616137 11.508988 7.774887 32 H 6.732510 7.881450 6.995798 8.833189 7.081982 33 H 5.738239 7.638290 7.222406 11.280779 8.078421 34 H 2.456341 4.208228 3.193649 7.119457 3.801505 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606805 2.938854 37 H 4.829082 2.744609 2.729523 4.584516 2.162161 38 H 6.867991 5.073092 4.649780 2.672765 3.408476 39 H 6.186014 5.882178 4.633841 2.675365 3.408082 40 H 3.779266 4.031204 2.684853 4.595676 2.150788 41 H 4.893436 7.143096 6.287791 9.791644 6.922745 42 H 7.643646 10.057943 9.637375 13.955938 10.631108 43 H 6.516692 8.774815 8.669025 13.644165 9.878810 44 H 3.395143 5.153343 5.022543 9.905050 6.144483 45 H 2.546475 3.916752 3.536376 8.150718 4.488634 46 H 2.767613 4.804091 4.193182 8.574655 5.087827 47 H 2.691686 4.484105 4.393339 9.424725 5.576521 48 H 3.436137 5.708161 5.405108 10.243383 6.527919 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045108 9.089717 9.051081 7.944791 6.731795 27 C 8.715119 9.626714 9.389012 8.169881 7.082047 28 C 10.098527 11.010778 10.749380 9.508564 8.444402 29 C 10.856248 11.868232 11.733486 10.547303 9.401788 30 C 10.335006 11.446565 11.474317 10.382487 9.148628 31 C 8.979805 10.114763 10.203112 9.163170 7.898210 32 H 7.841716 8.290599 8.035555 7.286163 6.779586 33 H 9.094789 10.055911 10.113140 9.208011 8.153818 34 H 5.126604 6.019081 5.867299 4.751596 3.563666 35 H 6.803729 8.074422 8.405834 7.547959 6.172331 36 H 2.933488 4.253052 5.274651 5.284432 4.287792 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148285 1.084743 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269410 9.066382 8.697491 7.426888 6.440327 42 H 11.933843 12.934966 12.771600 11.564922 10.440999 43 H 11.062526 12.226325 12.337347 11.291473 10.024946 44 H 7.106618 8.266935 8.584641 7.808233 6.570931 45 H 5.425538 6.531660 6.839313 6.122543 4.929123 46 H 6.445979 7.431445 7.308682 6.148393 4.918902 47 H 6.776874 7.930192 8.081757 7.112726 5.802142 48 H 7.834088 8.936215 8.936419 7.821861 6.539980 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668398 5.665734 6.508024 7.280147 7.282983 33 H 3.139217 3.621654 4.036797 4.063078 3.627604 34 H 3.197135 3.610217 4.995924 5.879098 5.637521 35 H 2.761913 4.040594 4.998670 5.053842 4.100496 36 H 7.302247 8.319304 9.606202 10.030531 9.211741 37 H 8.342844 9.153794 10.523835 11.167523 10.521927 38 H 10.066838 10.649160 12.035338 12.863306 12.395604 39 H 8.171953 8.212996 9.498158 10.629557 10.606154 40 H 5.914469 6.148844 7.488525 8.494865 8.333505 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730588 3.976081 4.913796 4.970033 4.038897 45 H 3.461929 4.492439 5.717571 6.137521 5.430519 46 H 3.323272 3.655704 4.738560 5.443716 5.226128 47 H 4.009957 4.730031 5.643923 5.965033 5.411111 48 H 2.667390 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528045 0.000000 33 H 3.133156 4.160087 0.000000 34 H 4.437307 4.951186 4.913305 0.000000 35 H 2.828815 7.122951 4.811891 3.496325 0.000000 36 H 7.851822 8.679485 8.565682 5.249563 5.203899 37 H 9.143866 8.289788 9.273500 5.652590 6.815299 38 H 11.048023 9.038219 10.897364 7.041269 8.943652 39 H 9.463366 7.351840 9.479951 5.038570 8.087421 40 H 7.142134 6.430655 7.563443 2.781957 5.629963 41 H 3.369128 5.308157 4.159708 3.167093 4.521332 42 H 3.390762 8.069736 4.830282 6.932729 6.061381 43 H 2.135737 8.075747 4.155205 6.558953 4.571770 44 H 2.797202 5.152399 2.705776 3.635799 2.575767 45 H 4.102271 4.582242 3.800279 2.549828 3.015032 46 H 4.249168 7.395452 6.230514 2.672549 3.062344 47 H 4.431903 8.581358 6.845224 3.908530 2.517634 48 H 3.069277 7.893234 5.738731 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.715546 2.459457 0.000000 39 H 6.298266 4.957898 4.302202 0.000000 40 H 4.757929 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819037 10.110447 7.368354 5.462823 42 H 11.093413 12.250822 13.935279 11.606046 9.513854 43 H 9.719736 11.165972 13.144013 11.567590 9.251590 44 H 6.045226 7.113505 9.073820 8.325129 6.128034 45 H 4.822862 5.519110 7.348651 6.698243 4.618278 46 H 5.815425 6.883761 8.458288 6.373297 4.036028 47 H 5.374434 6.967112 8.861979 7.529154 5.141291 48 H 6.704225 8.114520 9.926684 8.087023 5.700419 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460159 5.969713 4.518982 0.000000 45 H 4.568349 7.196537 6.079196 1.773519 0.000000 46 H 3.496673 6.399384 6.061014 4.768276 4.400703 47 H 4.899463 6.879770 5.990691 4.923654 4.818290 48 H 3.557225 5.138040 4.550294 4.421019 4.732996 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819899754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000020 0.000018 -0.000023 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000966 -0.000000713 2 9 -0.000000034 -0.000000169 -0.000000219 3 9 0.000000984 0.000001252 0.000000534 4 8 0.000000196 0.000000345 0.000000079 5 7 -0.000000269 0.000000544 0.000000530 6 7 -0.000000759 0.000000066 0.000000863 7 7 -0.000001004 0.000000742 0.000000879 8 7 -0.000000029 -0.000000392 -0.000000164 9 7 -0.000000192 -0.000000152 0.000000216 10 6 -0.000001038 0.000000592 0.000001002 11 6 -0.000000709 0.000000419 0.000000664 12 6 -0.000000320 0.000000039 0.000000253 13 6 0.000000015 -0.000000051 0.000000011 14 6 0.000000331 -0.000000197 -0.000000507 15 6 0.000000753 -0.000000113 -0.000000559 16 6 0.000000410 -0.000000567 -0.000000342 17 6 -0.000000066 -0.000001043 -0.000000688 18 6 0.000000024 -0.000000600 -0.000000519 19 6 -0.000000267 -0.000000192 0.000000057 20 6 -0.000000131 -0.000000525 -0.000000383 21 6 -0.000000546 -0.000000681 -0.000000740 22 6 -0.000000774 -0.000000546 -0.000000185 23 6 -0.000000039 -0.000000387 -0.000000105 24 6 0.000000018 0.000000046 -0.000000313 25 6 -0.000000225 0.000000027 -0.000000147 26 6 0.000000379 0.000000327 0.000000075 27 6 0.000000494 0.000000688 0.000000344 28 6 0.000000653 0.000000942 0.000000344 29 6 0.000000646 0.000000744 0.000000318 30 6 0.000000383 0.000000357 0.000000191 31 6 0.000000321 0.000000190 -0.000000133 32 1 -0.000000927 0.000000758 0.000001254 33 1 -0.000000493 0.000000400 0.000000771 34 1 0.000000093 0.000000181 0.000000003 35 1 0.000000182 -0.000000417 -0.000000459 36 1 -0.000000406 -0.000001212 -0.000000876 37 1 -0.000000604 -0.000001107 -0.000000509 38 1 -0.000000708 -0.000000882 -0.000000201 39 1 0.000000264 0.000000258 0.000000104 40 1 0.000000297 0.000000059 0.000000020 41 1 0.000000605 0.000000805 0.000000369 42 1 0.000000793 0.000000927 0.000000342 43 1 0.000000376 0.000000235 0.000000014 44 1 -0.000000454 -0.000000236 0.000000146 45 1 -0.000000527 -0.000000229 0.000000133 46 1 0.000000885 0.000000071 -0.000000437 47 1 0.000000882 -0.000000365 -0.000000816 48 1 0.000000905 0.000000015 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001254 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000086 Search for a local minimum. Step number 225 out of a maximum of 270 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 225 DE= 5.32D-11 DEPred=-3.21D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.09043906D-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= 2.47670440D-03 Quartic linear search produced a step of -0.83033. Iteration 1 RMS(Cart)= 0.00004223 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 3.28720 0.00000 0.00000 -0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 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0.00000 0.00432 D101 -3.12636 -0.00000 -0.00000 0.00000 0.00000 -3.12636 D102 0.01108 -0.00000 -0.00000 0.00000 0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 -0.00000 0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 -0.00000 0.00000 0.00000 -3.13836 D108 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 -0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 0.00000 0.00000 -0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.791531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975970 6.687836 2 9 0 -2.023074 10.801307 2.789512 3 9 0 2.366684 9.389053 -0.064353 4 8 0 1.086727 8.436990 4.451645 5 7 0 1.114470 11.198077 5.101787 6 7 0 2.091494 10.926237 5.992997 7 7 0 2.730201 12.591046 4.598072 8 7 0 -0.482873 7.381289 6.490172 9 7 0 3.758079 4.204114 11.986490 10 6 0 3.034037 11.786236 5.648965 11 6 0 1.514394 12.187882 4.279502 12 6 0 -0.113715 10.439111 5.102064 13 6 0 -0.055711 9.197585 4.168442 14 6 0 -1.347735 8.334937 4.370522 15 6 0 -1.352040 7.106940 3.450613 16 6 0 -1.466693 7.890383 5.802419 17 6 0 -2.180346 7.281638 8.048482 18 6 0 -0.859629 7.036330 7.770414 19 6 0 2.978131 4.688859 11.273372 20 6 0 0.127339 6.443667 8.683991 21 6 0 -0.105081 6.381596 10.065755 22 6 0 0.823503 5.805743 10.917168 23 6 0 2.016631 5.283160 10.397746 24 6 0 2.264232 5.348881 9.020066 25 6 0 1.326470 5.924107 8.176599 26 6 0 0.056270 9.652055 2.717140 27 6 0 1.174315 9.306644 1.956446 28 6 0 1.280410 9.737407 0.642402 29 6 0 0.304999 10.513589 0.034952 30 6 0 -0.814912 10.866131 0.781477 31 6 0 -0.918331 10.434427 2.093902 32 1 0 3.973739 11.838096 6.182003 33 1 0 0.894719 12.578362 3.484233 34 1 0 0.938635 8.021950 5.322108 35 1 0 -2.212217 8.961758 4.133340 36 1 0 -2.730396 7.073637 8.954859 37 1 0 -1.012229 6.804153 10.485762 38 1 0 0.637305 5.764846 11.985028 39 1 0 3.188313 4.946601 8.618759 40 1 0 1.513932 5.969518 7.109688 41 1 0 1.956508 8.704829 2.401819 42 1 0 0.423448 10.832039 -0.994593 43 1 0 -1.610086 11.470832 0.359338 44 1 0 -0.937211 11.094417 4.812067 45 1 0 -0.271815 10.114797 6.132281 46 1 0 -0.462537 6.499242 3.630764 47 1 0 -2.238537 6.494186 3.634460 48 1 0 -1.357618 7.412360 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905121 0.000000 3 F 8.716594 5.423004 0.000000 4 O 4.647762 4.245414 4.789462 0.000000 5 N 5.432451 3.917681 5.615123 2.836734 0.000000 6 N 5.892385 5.216090 6.255410 3.095428 1.350085 7 N 7.619852 5.391445 5.667726 4.469746 2.191958 8 N 2.556675 5.269120 7.423805 2.780961 4.364286 9 N 9.351798 12.709410 13.192512 9.045842 10.163825 10 C 7.179452 5.892447 6.231681 4.055002 2.080883 11 C 6.601092 4.081217 5.237262 3.779117 1.347518 12 C 4.085577 3.020717 5.826393 2.423344 1.443769 13 C 4.035298 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006436 5.880151 2.437950 3.846398 15 C 3.718248 3.812571 5.602851 2.952742 5.054449 16 C 1.739513 4.226186 7.166576 2.939953 4.253720 17 C 1.715735 6.330054 9.535973 4.994582 5.905703 18 C 2.544208 6.351224 8.793633 4.094433 5.323418 19 C 8.192199 11.590943 12.288600 8.010110 9.161420 20 C 3.984201 7.639253 9.498604 4.775617 6.034155 21 C 4.702320 8.726755 10.852350 6.096170 7.023302 22 C 6.076496 9.955775 11.653983 6.985395 7.936031 23 C 6.767348 10.230073 11.244394 6.794666 7.990452 24 C 6.296805 9.323613 9.942844 5.638565 7.133580 25 C 4.981337 8.001702 9.000066 4.499705 6.108533 26 C 5.261460 2.376907 3.625450 2.355150 3.032575 27 C 6.423564 3.626473 2.347800 2.643858 3.670731 28 C 7.592379 4.081050 1.341955 4.029755 4.695446 29 C 7.833949 3.618052 2.350530 4.942726 5.176542 30 C 6.917095 2.344368 3.608288 4.794485 4.743183 31 C 5.596696 1.356071 4.067210 3.683607 3.709827 32 H 7.954257 6.967473 6.899087 4.785029 3.122805 33 H 6.805582 3.486269 4.993079 4.257196 2.137746 34 H 4.132653 4.786501 5.737792 0.975652 3.188612 35 H 2.838791 2.285955 6.226520 3.355553 4.123816 36 H 2.450925 7.239291 10.615439 6.058721 6.829361 37 H 4.426880 8.731054 11.375573 6.594114 7.267503 38 H 6.775036 10.816704 12.700914 8.005886 8.782181 39 H 7.122249 9.768124 9.788099 5.827891 7.466651 40 H 4.922784 7.383801 7.992951 3.651865 5.615075 41 H 6.564186 4.514709 2.591989 2.242776 3.770298 42 H 8.867643 4.506202 2.593014 5.986459 6.146327 43 H 7.354619 2.554323 4.508660 5.764023 5.476168 44 H 4.164276 2.314247 6.132166 3.359784 2.074627 45 H 3.481083 3.835663 6.773968 2.735911 2.038921 46 H 4.215627 4.653037 5.478083 2.613223 5.170099 47 H 3.470093 4.394503 6.577958 3.936961 5.960059 48 H 4.611229 3.475398 4.884454 3.350823 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409218 6.406673 0.000000 9 N 9.158952 11.224343 7.634764 0.000000 10 C 1.321493 1.358091 5.699109 9.908433 0.000000 11 C 2.204736 1.319930 5.655040 11.321323 2.084722 12 C 2.427756 3.601762 3.378372 10.062868 3.467303 13 C 3.305712 4.411516 2.978562 10.030036 4.294137 14 C 4.601691 5.898797 2.479989 10.056640 5.722395 15 C 5.736608 6.932300 3.173269 10.363441 6.779841 16 C 4.681178 6.415653 1.303872 8.895479 5.954645 17 C 5.979694 8.013028 2.306442 7.761697 7.296498 18 C 5.196125 7.335224 1.378391 6.864399 6.497907 19 C 8.220302 10.347254 6.488970 1.162684 9.055929 20 C 5.585050 7.826870 2.462587 5.394847 6.797303 21 C 6.485835 8.745951 3.731877 4.832665 7.653250 22 C 7.216281 9.466087 4.877218 3.510043 8.270836 23 C 7.159032 9.356848 5.091051 2.592506 8.116406 24 C 6.348219 8.498242 4.251780 3.513082 7.307289 25 C 5.511323 7.695739 2.870738 4.835946 6.608274 26 C 4.061640 4.396076 4.436533 11.371205 4.692273 27 C 4.445002 4.492913 5.196916 11.546144 4.820958 28 C 5.540762 5.088466 6.546516 12.862524 5.686703 29 C 6.233791 5.569516 7.218165 13.948925 6.370591 30 C 5.967475 5.487218 6.696535 13.814740 6.273232 31 C 4.950138 4.922770 5.370145 12.591620 5.485169 32 H 2.100013 2.149920 6.310268 9.592511 1.081600 33 H 3.233525 2.147043 6.159789 12.272540 3.144870 34 H 3.195944 4.960905 1.948205 8.181633 4.320578 35 H 5.083250 6.149407 3.323126 10.952241 6.148006 36 H 6.845858 8.901771 3.349730 7.715261 8.146546 37 H 6.841754 9.064149 4.071614 5.636330 8.036667 38 H 8.041086 10.273478 5.836192 3.489286 9.063507 39 H 6.622211 8.649470 4.892463 3.495359 7.458156 40 H 5.113672 7.185552 2.522723 5.651199 6.186974 41 H 4.224859 4.530432 4.941353 10.740950 4.604356 42 H 7.184543 6.300247 8.291609 14.951844 7.201564 43 H 6.762869 6.169266 7.455340 14.724573 7.046099 44 H 3.255140 3.966814 4.099973 10.999744 4.117017 45 H 2.502611 4.183026 2.764905 9.243808 3.735767 46 H 5.630410 6.945455 2.992430 9.638432 6.652179 47 H 6.629853 7.923927 3.467622 10.533767 7.737188 48 H 6.094503 6.953721 4.181368 11.328562 6.997416 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379267 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447445 2.969354 2.523793 1.504031 2.481516 17 C 7.206077 4.787691 4.820751 3.915364 4.675148 18 C 6.660401 4.388098 4.276858 3.672042 4.348349 19 C 10.358190 8.983872 8.944990 8.925040 9.262454 20 C 7.370173 5.371395 5.292235 4.935459 5.478752 21 C 8.355620 6.411063 6.535330 6.147797 6.770607 22 C 9.234048 7.494125 7.604138 7.346405 7.885147 23 C 9.239066 7.691974 7.643400 7.547167 7.933270 24 C 8.355067 6.849512 6.613087 6.601598 6.869279 25 C 7.379537 5.649085 5.356436 5.239245 5.559537 26 C 3.316250 2.517183 1.524913 2.537657 2.999822 27 C 3.716689 3.582794 2.533334 3.623908 3.667929 28 C 4.391819 4.724887 3.809145 4.772101 4.662103 29 C 4.720392 5.084928 4.352897 5.125936 5.100763 30 C 4.405550 4.397897 3.851229 4.424036 4.641586 31 C 3.710742 3.113915 2.564684 3.126538 3.619522 32 H 3.128936 4.453168 5.221417 6.623569 7.629433 33 H 1.081168 2.865434 3.577864 4.880652 5.914856 34 H 4.332842 2.645474 1.924004 2.496190 3.096277 35 H 4.931214 2.743120 2.169646 1.093842 2.155545 36 H 8.126051 5.746083 5.880041 4.951644 5.674301 37 H 8.595698 6.557778 6.822901 6.312846 7.049855 38 H 10.069748 8.353921 8.565220 8.278071 8.865379 39 H 8.606236 7.310143 6.957002 7.078422 7.210519 40 H 6.832131 5.163047 4.640595 4.613824 4.785013 41 H 3.981560 3.819015 2.722644 3.864018 3.820957 42 H 5.553787 6.132875 5.436723 6.177140 6.065359 43 H 5.064012 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188439 2.824574 4.233865 45 H 3.304695 1.091569 2.178220 2.725674 4.171982 46 H 6.057206 4.220068 2.781306 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829182 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596857 2.536035 1.469686 4.232170 0.000000 21 C 4.722971 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452903 2.424597 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486173 3.720729 1.401893 26 C 3.865469 6.248563 5.763373 10.314053 6.775110 27 C 4.875677 7.243432 6.564562 10.553805 7.385977 28 C 6.130567 8.535670 7.917332 11.890653 8.766154 29 C 6.579041 8.991058 8.560670 12.937357 9.560424 30 C 5.872799 8.217200 7.969606 12.752480 9.104711 31 C 4.530558 6.854910 6.616139 11.508981 7.774886 32 H 6.732520 7.881486 6.995817 8.833169 7.081991 33 H 5.738240 7.638304 7.222410 11.280760 8.078418 34 H 2.456342 4.208233 3.193651 7.119451 3.801504 35 H 2.118838 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606811 2.938857 37 H 4.829092 2.744598 2.729524 4.584514 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882185 4.633842 2.675365 3.408082 40 H 3.779259 4.031214 2.684854 4.595676 2.150788 41 H 4.893436 7.143098 6.287793 9.791638 6.922745 42 H 7.643647 10.057947 9.637377 13.955931 10.631108 43 H 6.516694 8.774821 8.669028 13.644157 9.878809 44 H 3.395141 5.153353 5.022540 9.905026 6.144472 45 H 2.546480 3.916773 3.536378 8.150692 4.488624 46 H 2.767615 4.804086 4.193191 8.574680 5.087842 47 H 2.691683 4.484090 4.393339 9.424745 5.576530 48 H 3.436137 5.708153 5.405112 10.243403 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045127 9.089731 9.051075 7.944764 6.731768 27 C 8.715139 9.626729 9.389007 8.169855 7.082020 28 C 10.098546 11.010793 10.749376 9.508539 8.444377 29 C 10.856267 11.868247 11.733481 10.547278 9.401764 30 C 10.335025 11.446579 11.474312 10.382463 9.148604 31 C 8.979824 10.114777 10.203106 9.163145 7.898184 32 H 7.841792 8.290661 8.035543 7.286078 6.779507 33 H 9.094831 10.055942 10.113126 9.207954 8.153761 34 H 5.126625 6.019096 5.867294 4.751567 3.563633 35 H 6.803734 8.074425 8.405832 7.547951 6.172323 36 H 2.933477 4.253047 5.274656 5.284444 4.287805 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156595 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269430 9.066398 8.697487 7.426862 6.440299 42 H 11.933862 12.934981 12.771596 11.564899 10.440977 43 H 11.062544 12.226338 12.337341 11.291449 10.024923 44 H 7.106642 8.266949 8.584620 7.808180 6.570877 45 H 5.425570 6.531678 6.839291 6.122483 4.929060 46 H 6.445985 7.431455 7.308705 6.148429 4.918937 47 H 6.776862 7.930188 8.081774 7.112764 5.802180 48 H 7.834091 8.936222 8.936437 7.821886 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665717 6.508003 7.280125 7.282965 33 H 3.139219 3.621663 4.036804 4.063078 3.627597 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040596 4.998673 5.053845 4.100499 36 H 7.302252 8.319307 9.606205 10.030535 9.211746 37 H 8.342884 9.153833 10.523873 11.167561 10.521965 38 H 10.066864 10.649187 12.035365 12.863332 12.395629 39 H 8.171909 8.212951 9.498115 10.629515 10.606113 40 H 5.914417 6.148792 7.488478 8.494821 8.333462 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492437 5.717569 6.137521 5.430521 46 H 3.323267 3.655699 4.738553 5.443708 5.226120 47 H 4.009957 4.730033 5.643925 5.965035 5.411112 48 H 2.667392 3.193277 3.931827 4.240542 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528032 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951186 4.913309 0.000000 35 H 2.828816 7.122948 4.811883 3.496324 0.000000 36 H 7.851829 8.679529 8.565699 5.249568 5.203898 37 H 9.143905 8.289921 9.273583 5.652629 6.815313 38 H 11.048048 9.038322 10.897421 7.041294 8.943659 39 H 9.463324 7.351692 9.479858 5.038524 8.087409 40 H 7.142088 6.430510 7.563344 2.781885 5.629950 41 H 3.369128 5.308142 4.159720 3.167093 4.521333 42 H 3.390762 8.069711 4.830282 6.932729 6.061384 43 H 2.135737 8.075729 4.155194 6.558952 4.571773 44 H 2.797206 5.152399 2.705773 3.635794 2.575760 45 H 4.102274 4.582243 3.800277 2.549820 3.015033 46 H 4.249162 7.395454 6.230515 2.672559 3.062344 47 H 4.431903 8.581360 6.845222 3.908535 2.517636 48 H 3.069274 7.893233 5.738731 3.764925 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316978 0.000000 38 H 4.715535 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298370 4.957753 2.475319 0.000000 41 H 8.220109 8.819076 10.110475 7.368308 5.462767 42 H 11.093417 12.250859 13.935305 11.606006 9.513812 43 H 9.719742 11.166010 13.144037 11.567551 9.251549 44 H 6.045238 7.113564 9.073852 8.325052 6.127949 45 H 4.822886 5.519182 7.348689 6.698157 4.618177 46 H 5.815419 6.883758 8.458293 6.373342 4.036081 47 H 5.374415 6.967083 8.861964 7.529207 5.141353 48 H 6.704215 8.114518 9.926687 8.087055 5.700452 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568345 7.196537 6.079199 1.773519 0.000000 46 H 3.496670 6.399377 6.061007 4.768273 4.400705 47 H 4.899465 6.879772 5.990691 4.923650 4.818292 48 H 3.557234 5.138040 4.550289 4.421016 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822861482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000002 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000018 -0.000015 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2862 2402. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2862 2402. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000320 -0.000000891 -0.000000681 2 9 0.000000007 -0.000000193 -0.000000206 3 9 0.000000960 0.000001261 0.000000541 4 8 0.000000249 0.000000366 0.000000123 5 7 -0.000000384 0.000000290 0.000000534 6 7 -0.000000781 0.000000302 0.000000707 7 7 -0.000000839 0.000000726 0.000001022 8 7 0.000000032 -0.000000378 -0.000000148 9 7 -0.000000359 -0.000000056 0.000000071 10 6 -0.000000913 0.000000588 0.000001049 11 6 -0.000000720 0.000000405 0.000000762 12 6 -0.000000323 0.000000002 0.000000240 13 6 0.000000104 0.000000064 0.000000050 14 6 0.000000271 -0.000000251 -0.000000458 15 6 0.000000821 -0.000000079 -0.000000537 16 6 0.000000368 -0.000000593 -0.000000278 17 6 -0.000000254 -0.000001077 -0.000000674 18 6 -0.000000013 -0.000000491 -0.000000810 19 6 -0.000000046 -0.000000325 0.000000218 20 6 -0.000000226 -0.000000537 -0.000000172 21 6 -0.000000445 -0.000000628 -0.000000502 22 6 -0.000000679 -0.000000564 -0.000000284 23 6 -0.000000281 -0.000000270 -0.000000057 24 6 0.000000076 -0.000000024 -0.000000200 25 6 -0.000000121 -0.000000146 -0.000000307 26 6 0.000000243 0.000000329 0.000000117 27 6 0.000000586 0.000000674 0.000000278 28 6 0.000000700 0.000000924 0.000000344 29 6 0.000000611 0.000000764 0.000000296 30 6 0.000000423 0.000000361 0.000000123 31 6 0.000000220 0.000000225 -0.000000070 32 1 -0.000000934 0.000000778 0.000001236 33 1 -0.000000555 0.000000416 0.000000672 34 1 0.000000094 0.000000151 0.000000026 35 1 0.000000116 -0.000000452 -0.000000498 36 1 -0.000000379 -0.000001245 -0.000000880 37 1 -0.000000572 -0.000001051 -0.000000542 38 1 -0.000000687 -0.000000849 -0.000000254 39 1 0.000000284 0.000000212 0.000000070 40 1 0.000000283 0.000000054 -0.000000052 41 1 0.000000605 0.000000808 0.000000376 42 1 0.000000791 0.000000923 0.000000347 43 1 0.000000365 0.000000232 0.000000012 44 1 -0.000000484 -0.000000205 0.000000085 45 1 -0.000000555 -0.000000256 0.000000094 46 1 0.000000887 0.000000053 -0.000000432 47 1 0.000000859 -0.000000370 -0.000000822 48 1 0.000000914 0.000000022 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000049 Search for a local minimum. Step number 226 out of a maximum of 270 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 226 DE= -2.73D-11 DEPred=-3.79D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.71759793D-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= 2.47670433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 -0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 -0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 -0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 -0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 -0.00000 0.00000 0.00000 0.00000 3.11734 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 0.00000 0.00000 0.00000 0.00000 1.23066 D6 -0.87695 0.00000 0.00000 0.00000 0.00000 -0.87694 D7 -2.97333 0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11117 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 -3.13808 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0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.187175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975974 6.687836 2 9 0 -2.023080 10.801300 2.789505 3 9 0 2.366689 9.389064 -0.064350 4 8 0 1.086730 8.437001 4.451647 5 7 0 1.114459 11.198084 5.101793 6 7 0 2.091475 10.926249 5.993014 7 7 0 2.730192 12.591052 4.598086 8 7 0 -0.482869 7.381285 6.490168 9 7 0 3.758073 4.204098 11.986488 10 6 0 3.034020 11.786248 5.648986 11 6 0 1.514389 12.187885 4.279506 12 6 0 -0.113725 10.439115 5.102062 13 6 0 -0.055712 9.197589 4.168441 14 6 0 -1.347731 8.334933 4.370519 15 6 0 -1.352025 7.106934 3.450612 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180340 7.281641 8.048482 18 6 0 -0.859624 7.036330 7.770412 19 6 0 2.978128 4.688846 11.273369 20 6 0 0.127342 6.443665 8.683988 21 6 0 -0.105057 6.381639 10.065757 22 6 0 0.823525 5.805783 10.917171 23 6 0 2.016630 5.283151 10.397743 24 6 0 2.264210 5.348828 9.020057 25 6 0 1.326450 5.924058 8.176590 26 6 0 0.056270 9.652059 2.717139 27 6 0 1.174317 9.306652 1.956447 28 6 0 1.280413 9.737414 0.642402 29 6 0 0.304999 10.513590 0.034950 30 6 0 -0.814915 10.866128 0.781473 31 6 0 -0.918334 10.434425 2.093899 32 1 0 3.973716 11.838112 6.182032 33 1 0 0.894721 12.578359 3.484229 34 1 0 0.938638 8.021956 5.322108 35 1 0 -2.212217 8.961748 4.133334 36 1 0 -2.730389 7.073641 8.954859 37 1 0 -1.012184 6.804236 10.485767 38 1 0 0.637344 5.764921 11.985036 39 1 0 3.188273 4.946511 8.618746 40 1 0 1.513896 5.969436 7.109674 41 1 0 1.956513 8.704841 2.401822 42 1 0 0.423448 10.832039 -0.994594 43 1 0 -1.610091 11.470825 0.359332 44 1 0 -0.937221 11.094419 4.812060 45 1 0 -0.271830 10.114801 6.132278 46 1 0 -0.462519 6.499241 3.630768 47 1 0 -2.238520 6.494176 3.634455 48 1 0 -1.357599 7.412353 2.401442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905118 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245415 4.789462 0.000000 5 N 5.432438 3.917685 5.615128 2.836730 0.000000 6 N 5.892365 5.216094 6.255424 3.095429 1.350085 7 N 7.619839 5.391454 5.667731 4.469738 2.191957 8 N 2.556676 5.269124 7.423804 2.780962 4.364286 9 N 9.351797 12.709417 13.192517 9.045848 10.163836 10 C 7.179434 5.892453 6.231696 4.054999 2.080882 11 C 6.601082 4.081226 5.237261 3.779108 1.347518 12 C 4.085567 3.020717 5.826394 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846397 15 C 3.718255 3.812574 5.602848 2.952740 5.054448 16 C 1.739513 4.226188 7.166575 2.939953 4.253716 17 C 1.715735 6.330053 9.535971 4.994580 5.905692 18 C 2.544208 6.351225 8.793631 4.094432 5.323413 19 C 8.192198 11.590950 12.288604 8.010116 9.161430 20 C 3.984200 7.639256 9.498603 4.775618 6.034154 21 C 4.702320 8.726744 10.852336 6.096155 7.023268 22 C 6.076496 9.955767 11.653972 6.985384 7.936005 23 C 6.767347 10.230079 11.244396 6.794670 7.990459 24 C 6.296803 9.323631 9.942859 5.638585 7.133619 25 C 4.981335 8.001720 9.000081 4.499728 6.108573 26 C 5.261458 2.376907 3.625450 2.355150 3.032578 27 C 6.423562 3.626473 2.347800 2.643858 3.670735 28 C 7.592377 4.081050 1.341955 4.029755 4.695451 29 C 7.833948 3.618052 2.350530 4.942726 5.176548 30 C 6.917093 2.344368 3.608288 4.794485 4.743189 31 C 5.596693 1.356071 4.067210 3.683607 3.709831 32 H 7.954237 6.967480 6.899106 4.785027 3.122804 33 H 6.805577 3.486279 4.993067 4.257184 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188611 35 H 2.838791 2.285957 6.226518 3.355553 4.123819 36 H 2.450925 7.239290 10.615438 6.058719 6.829349 37 H 4.426881 8.731029 11.375547 6.594086 7.267440 38 H 6.775037 10.816689 12.700895 8.005867 8.782137 39 H 7.122246 9.768152 9.788126 5.827925 7.466714 40 H 4.922781 7.383832 7.992980 3.651912 5.615149 41 H 6.564184 4.514709 2.591990 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146334 43 H 7.354617 2.554323 4.508660 5.764023 5.476175 44 H 4.164270 2.314246 6.132164 3.359784 2.074628 45 H 3.481067 3.835660 6.773971 2.735914 2.038921 46 H 4.215633 4.653041 5.478083 2.613222 5.170096 47 H 3.470106 4.394506 6.577955 3.936960 5.960058 48 H 4.611236 3.475402 4.884449 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409215 6.406670 0.000000 9 N 9.158962 11.224349 7.634765 0.000000 10 C 1.321493 1.358091 5.699105 9.908440 0.000000 11 C 2.204736 1.319930 5.655039 11.321331 2.084722 12 C 2.427756 3.601762 3.378377 10.062881 3.467303 13 C 3.305714 4.411514 2.978564 10.030043 4.294137 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736607 6.932297 3.173263 10.363432 6.779839 16 C 4.681170 6.415648 1.303872 8.895479 5.954637 17 C 5.979675 8.013015 2.306443 7.761695 7.296479 18 C 5.196114 7.335214 1.378391 6.864398 6.497894 19 C 8.220311 10.347258 6.488971 1.162683 9.055933 20 C 5.585044 7.826864 2.462587 5.394847 6.797294 21 C 6.485790 8.745906 3.731872 4.832666 7.653200 22 C 7.216245 9.466050 4.877215 3.510043 8.270793 23 C 7.159036 9.356848 5.091051 2.592507 8.116406 24 C 6.348264 8.498281 4.251783 3.513082 7.307332 25 C 5.511369 7.695778 2.870743 4.835946 6.608317 26 C 4.061647 4.396079 4.436534 11.371211 4.692279 27 C 4.445013 4.492915 5.196915 11.546149 4.820968 28 C 5.540775 5.088472 6.546516 12.862529 5.686716 29 C 6.233803 5.569527 7.218166 13.948931 6.370605 30 C 5.967484 5.487229 6.696536 13.814747 6.273245 31 C 4.950146 4.922778 5.370147 12.591627 5.485178 32 H 2.100013 2.149920 6.310262 9.592516 1.081600 33 H 3.233526 2.147043 6.159790 12.272548 3.144871 34 H 3.195945 4.960899 1.948206 8.181638 4.320575 35 H 5.083250 6.149411 3.323128 10.952243 6.148008 36 H 6.845837 8.901755 3.349730 7.715256 8.146525 37 H 6.841675 9.064072 4.071605 5.636332 8.036582 38 H 8.041028 10.273418 5.836187 3.489287 9.063441 39 H 6.622288 8.649540 4.892468 3.495359 7.458235 40 H 5.113758 7.185629 2.522732 5.651199 6.187058 41 H 4.224870 4.530430 4.941352 10.740955 4.604364 42 H 7.184557 6.300260 8.291609 14.951850 7.201580 43 H 6.762878 6.169279 7.455341 14.724579 7.046112 44 H 3.255139 3.966814 4.099981 10.999760 4.117016 45 H 2.502609 4.183025 2.764912 9.243825 3.735766 46 H 5.630407 6.945450 2.992421 9.638420 6.652175 47 H 6.629851 7.923925 3.467617 10.533756 7.737185 48 H 6.094503 6.953719 4.181363 11.328553 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969353 2.523792 1.504031 2.481516 17 C 7.206068 4.787685 4.820749 3.915364 4.675151 18 C 6.660396 4.388098 4.276857 3.672041 4.348346 19 C 10.358197 8.983885 8.944996 8.925040 9.262446 20 C 7.370171 5.371399 5.292237 4.935458 5.478747 21 C 8.355584 6.411042 6.535315 6.147791 6.770607 22 C 9.234019 7.494111 7.604128 7.346401 7.885145 23 C 9.239070 7.691984 7.643404 7.547166 7.933262 24 C 8.355103 6.849546 6.613107 6.601602 6.869265 25 C 7.379574 5.649121 5.356457 5.239250 5.559522 26 C 3.316250 2.517183 1.524913 2.537657 2.999822 27 C 3.716686 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720397 5.084929 4.352898 5.125936 5.100763 30 C 4.405557 4.397897 3.851229 4.424036 4.641588 31 C 3.710747 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221418 6.623567 7.629431 33 H 1.081168 2.865434 3.577860 4.880653 5.914853 34 H 4.332836 2.645476 1.924004 2.496188 3.096272 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126042 5.746077 5.880039 4.951644 5.674304 37 H 8.595633 6.557732 6.822872 6.312834 7.049859 38 H 10.069700 8.353893 8.565203 8.278064 8.865381 39 H 8.606299 7.310195 6.957033 7.078429 7.210502 40 H 6.832200 5.163109 4.640635 4.613833 4.784991 41 H 3.981553 3.819016 2.722644 3.864017 3.820954 42 H 5.553792 6.132875 5.436723 6.177140 6.065359 43 H 5.064021 5.079077 4.700319 5.098261 5.354078 44 H 2.736726 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057202 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503319 3.718858 1.402549 22 C 5.979242 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314059 6.775111 27 C 4.875677 7.243430 6.564561 10.553810 7.385977 28 C 6.130567 8.535669 7.917331 11.890657 8.766153 29 C 6.579041 8.991056 8.560669 12.937362 9.560424 30 C 5.872799 8.217199 7.969606 12.752485 9.104712 31 C 4.530559 6.854908 6.616139 11.508987 7.774888 32 H 6.732511 7.881463 6.995801 8.833171 7.081979 33 H 5.738240 7.638300 7.222408 11.280767 8.078418 34 H 2.456340 4.208230 3.193649 7.119456 3.801505 35 H 2.118839 4.260535 4.331867 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672766 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779265 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287790 9.791643 6.922744 42 H 7.643647 10.057946 9.637376 13.955936 10.631108 43 H 6.516695 8.774820 8.669027 13.644163 9.878811 44 H 3.395144 5.153353 5.022544 9.905041 6.144480 45 H 2.546477 3.916764 3.536378 8.150708 4.488630 46 H 2.767613 4.804087 4.193185 8.574668 5.087834 47 H 2.691685 4.484096 4.393338 9.424735 5.576525 48 H 3.436137 5.708156 5.405109 10.243394 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045114 9.089722 9.051079 7.944782 6.731787 27 C 8.715125 9.626718 9.389011 8.169872 7.082038 28 C 10.098533 11.010783 10.749378 9.508556 8.444394 29 C 10.856254 11.868237 11.733484 10.547295 9.401780 30 C 10.335012 11.446570 11.474316 10.382480 9.148621 31 C 8.979812 10.114768 10.203111 9.163163 7.898203 32 H 7.841735 8.290611 8.035541 7.286124 6.779551 33 H 9.094801 10.055918 10.113131 9.207987 8.153795 34 H 5.126611 6.019086 5.867298 4.751587 3.563656 35 H 6.803729 8.074422 8.405834 7.547957 6.172329 36 H 2.933484 4.253050 5.274652 5.284435 4.287795 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269416 9.066387 8.697490 7.426879 6.440317 42 H 11.933849 12.934971 12.771599 11.564915 10.440992 43 H 11.062532 12.226330 12.337346 11.291466 10.024939 44 H 7.106625 8.266939 8.584633 7.808214 6.570913 45 H 5.425548 6.531665 6.839304 6.122522 4.929101 46 H 6.445983 7.431451 7.308694 6.148409 4.918917 47 H 6.776870 7.930192 8.081766 7.112742 5.802157 48 H 7.834090 8.936219 8.936428 7.821873 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668395 5.665730 6.508019 7.280142 7.282979 33 H 3.139214 3.621652 4.036795 4.063074 3.627600 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302250 8.319305 9.606204 10.030534 9.211745 37 H 8.342857 9.153806 10.523847 11.167535 10.521939 38 H 10.066846 10.649168 12.035347 12.863315 12.395612 39 H 8.171939 8.212981 9.498143 10.629543 10.606141 40 H 5.914453 6.148827 7.488510 8.494851 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970035 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323269 3.655700 4.738555 5.443711 5.226124 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667390 3.193273 3.931823 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528042 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951183 4.913302 0.000000 35 H 2.828817 7.122949 4.811889 3.496324 0.000000 36 H 7.851827 8.679503 8.565696 5.249565 5.203899 37 H 9.143879 8.289827 9.273527 5.652602 6.815302 38 H 11.048031 9.038245 10.897380 7.041278 8.943653 39 H 9.463353 7.351779 9.479913 5.038555 8.087418 40 H 7.142120 6.430598 7.563406 2.781934 5.629960 41 H 3.369128 5.308153 4.159706 3.167092 4.521332 42 H 3.390762 8.069731 4.830279 6.932728 6.061383 43 H 2.135737 8.075744 4.155201 6.558952 4.571773 44 H 2.797204 5.152398 2.705776 3.635797 2.575766 45 H 4.102272 4.582241 3.800279 2.549825 3.015031 46 H 4.249165 7.395450 6.230510 2.672552 3.062344 47 H 4.431903 8.581356 6.845221 3.908531 2.517635 48 H 3.069276 7.893233 5.738728 3.764919 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819049 10.110456 7.368339 5.462804 42 H 11.093416 12.250834 13.935288 11.606033 9.513840 43 H 9.719742 11.165985 13.144021 11.567578 9.251578 44 H 6.045237 7.113524 9.073830 8.325102 6.128006 45 H 4.822876 5.519133 7.348662 6.698213 4.618244 46 H 5.815420 6.883760 8.458293 6.373317 4.036050 47 H 5.374422 6.967101 8.861975 7.529176 5.141315 48 H 6.704219 8.114519 9.926686 8.087039 5.700434 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518984 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496669 6.399379 6.061011 4.768275 4.400703 47 H 4.899462 6.879770 5.990692 4.923654 4.818290 48 H 3.557227 5.138039 4.550292 4.421018 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820809489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000017 0.000009 -0.000012 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3137 1507. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000000965 -0.000000842 2 9 -0.000000013 -0.000000185 -0.000000148 3 9 0.000000943 0.000001272 0.000000549 4 8 0.000000206 0.000000336 0.000000158 5 7 -0.000000624 0.000000266 0.000000548 6 7 -0.000000632 0.000000309 0.000000763 7 7 -0.000000831 0.000000719 0.000001035 8 7 -0.000000060 -0.000000311 -0.000000309 9 7 -0.000000204 -0.000000155 0.000000207 10 6 -0.000000831 0.000000633 0.000001010 11 6 -0.000000626 0.000000492 0.000000718 12 6 -0.000000456 -0.000000067 0.000000142 13 6 0.000000083 0.000000091 -0.000000034 14 6 0.000000296 -0.000000208 -0.000000338 15 6 0.000000754 -0.000000174 -0.000000560 16 6 -0.000000022 -0.000000430 -0.000000709 17 6 -0.000000048 -0.000001015 -0.000000723 18 6 -0.000000100 -0.000000732 -0.000000105 19 6 -0.000000333 -0.000000143 -0.000000001 20 6 -0.000000116 -0.000000488 -0.000000578 21 6 -0.000000456 -0.000000747 -0.000000549 22 6 -0.000000553 -0.000000642 -0.000000162 23 6 -0.000000189 -0.000000294 -0.000000250 24 6 -0.000000040 0.000000037 -0.000000205 25 6 -0.000000004 -0.000000117 0.000000043 26 6 0.000000378 0.000000295 0.000000062 27 6 0.000000476 0.000000722 0.000000317 28 6 0.000000691 0.000000897 0.000000401 29 6 0.000000719 0.000000733 0.000000257 30 6 0.000000388 0.000000395 0.000000075 31 6 0.000000289 0.000000097 0.000000055 32 1 -0.000000966 0.000000782 0.000001221 33 1 -0.000000541 0.000000397 0.000000742 34 1 0.000000193 0.000000153 0.000000046 35 1 0.000000194 -0.000000457 -0.000000449 36 1 -0.000000401 -0.000001233 -0.000000822 37 1 -0.000000687 -0.000001039 -0.000000470 38 1 -0.000000696 -0.000000870 -0.000000291 39 1 0.000000182 0.000000280 0.000000146 40 1 0.000000298 0.000000061 -0.000000084 41 1 0.000000575 0.000000839 0.000000348 42 1 0.000000789 0.000000934 0.000000336 43 1 0.000000336 0.000000259 -0.000000000 44 1 -0.000000469 -0.000000234 0.000000120 45 1 -0.000000512 -0.000000215 0.000000103 46 1 0.000000858 0.000000073 -0.000000458 47 1 0.000000886 -0.000000367 -0.000000829 48 1 0.000000912 0.000000015 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000046 Search for a local minimum. Step number 227 out of a maximum of 270 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 227 DE= -2.50D-11 DEPred=-1.19D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.88707297D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002994 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.250281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961558 7.975964 6.687834 2 9 0 -2.023073 10.801312 2.789514 3 9 0 2.366679 9.389050 -0.064356 4 8 0 1.086727 8.436991 4.451643 5 7 0 1.114472 11.198077 5.101787 6 7 0 2.091497 10.926234 5.992997 7 7 0 2.730206 12.591042 4.598070 8 7 0 -0.482872 7.381291 6.490173 9 7 0 3.758079 4.204119 11.986494 10 6 0 3.034041 11.786232 5.648963 11 6 0 1.514398 12.187880 4.279501 12 6 0 -0.113714 10.439112 5.102064 13 6 0 -0.055711 9.197586 4.168441 14 6 0 -1.347734 8.334938 4.370522 15 6 0 -1.352039 7.106941 3.450614 16 6 0 -1.466692 7.890384 5.802420 17 6 0 -2.180347 7.281630 8.048480 18 6 0 -0.859629 7.036328 7.770414 19 6 0 2.978131 4.688862 11.273375 20 6 0 0.127338 6.443666 8.683991 21 6 0 -0.105085 6.381592 10.065754 22 6 0 0.823499 5.805741 10.917169 23 6 0 2.016631 5.283162 10.397748 24 6 0 2.264234 5.348887 9.020068 25 6 0 1.326471 5.924111 8.176601 26 6 0 0.056269 9.652057 2.717140 27 6 0 1.174312 9.306644 1.956445 28 6 0 1.280406 9.737406 0.642400 29 6 0 0.304995 10.513590 0.034951 30 6 0 -0.814914 10.866134 0.781477 31 6 0 -0.918332 10.434430 2.093903 32 1 0 3.973743 11.838090 6.182000 33 1 0 0.894723 12.578361 3.484232 34 1 0 0.938636 8.021950 5.322107 35 1 0 -2.212217 8.961759 4.133341 36 1 0 -2.730399 7.073626 8.954855 37 1 0 -1.012234 6.804146 10.485760 38 1 0 0.637299 5.764841 11.985029 39 1 0 3.188317 4.946611 8.618763 40 1 0 1.513937 5.969525 7.109690 41 1 0 1.956505 8.704828 2.401816 42 1 0 0.423444 10.832039 -0.994593 43 1 0 -1.610087 11.470836 0.359340 44 1 0 -0.937209 11.094419 4.812069 45 1 0 -0.271813 10.114798 6.132281 46 1 0 -0.462536 6.499243 3.630766 47 1 0 -2.238536 6.494187 3.634460 48 1 0 -1.357616 7.412361 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789461 0.000000 5 N 5.432456 3.917681 5.615125 2.836732 0.000000 6 N 5.892389 5.216090 6.255412 3.095426 1.350085 7 N 7.619858 5.391445 5.667726 4.469743 2.191957 8 N 2.556675 5.269121 7.423805 2.780962 4.364284 9 N 9.351798 12.709411 13.192517 9.045845 10.163823 10 C 7.179457 5.892446 6.231683 4.054999 2.080882 11 C 6.601097 4.081217 5.237263 3.779114 1.347518 12 C 4.085582 3.020717 5.826394 2.423343 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437949 3.846397 15 C 3.718245 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253720 17 C 1.715735 6.330057 9.535972 4.994584 5.905708 18 C 2.544209 6.351226 8.793633 4.094435 5.323420 19 C 8.192200 11.590945 12.288604 8.010113 9.161419 20 C 3.984201 7.639254 9.498605 4.775619 6.034156 21 C 4.702319 8.726756 10.852352 6.096173 7.023305 22 C 6.076496 9.955776 11.653986 6.985398 7.936033 23 C 6.767348 10.230074 11.244397 6.794669 7.990451 24 C 6.296805 9.323613 9.942846 5.638566 7.133576 25 C 4.981337 8.001703 9.000067 4.499706 6.108530 26 C 5.261461 2.376907 3.625450 2.355150 3.032575 27 C 6.423564 3.626473 2.347800 2.643857 3.670732 28 C 7.592378 4.081050 1.341955 4.029755 4.695447 29 C 7.833949 3.618052 2.350530 4.942725 5.176544 30 C 6.917096 2.344368 3.608288 4.794485 4.743184 31 C 5.596698 1.356071 4.067210 3.683607 3.709827 32 H 7.954262 6.967473 6.899088 4.785025 3.122804 33 H 6.805588 3.486269 4.993078 4.257193 2.137746 34 H 4.132655 4.786502 5.737791 0.975652 3.188611 35 H 2.838792 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239294 10.615439 6.058724 6.829367 37 H 4.426880 8.731056 11.375576 6.594118 7.267508 38 H 6.775036 10.816706 12.700918 8.005890 8.782185 39 H 7.122249 9.768124 9.788100 5.827891 7.466644 40 H 4.922785 7.383802 7.992951 3.651864 5.615069 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146329 43 H 7.354620 2.554323 4.508660 5.764023 5.476169 44 H 4.164282 2.314247 6.132167 3.359784 2.074627 45 H 3.481088 3.835663 6.773969 2.735912 2.038921 46 H 4.215624 4.653040 5.478081 2.613221 5.170097 47 H 3.470089 4.394506 6.577954 3.936960 5.960059 48 H 4.611227 3.475402 4.884449 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409215 6.406670 0.000000 9 N 9.158949 11.224340 7.634765 0.000000 10 C 1.321493 1.358091 5.699106 9.908429 0.000000 11 C 2.204736 1.319930 5.655038 11.321320 2.084722 12 C 2.427756 3.601762 3.378371 10.062867 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294135 14 C 4.601690 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932297 3.173269 10.363442 6.779838 16 C 4.681177 6.415653 1.303872 8.895480 5.954644 17 C 5.979699 8.013034 2.306442 7.761697 7.296503 18 C 5.196126 7.335225 1.378391 6.864399 6.497908 19 C 8.220300 10.347251 6.488971 1.162684 9.055926 20 C 5.585050 7.826870 2.462587 5.394848 6.797302 21 C 6.485838 8.745954 3.731877 4.832666 7.653253 22 C 7.216283 9.466089 4.877218 3.510044 8.270838 23 C 7.159029 9.356845 5.091051 2.592507 8.116403 24 C 6.348213 8.498235 4.251780 3.513082 7.307281 25 C 5.511318 7.695734 2.870738 4.835946 6.608268 26 C 4.061640 4.396074 4.436533 11.371207 4.692272 27 C 4.445003 4.492912 5.196916 11.546147 4.820958 28 C 5.540764 5.088466 6.546517 12.862527 5.686704 29 C 6.233793 5.569516 7.218166 13.948928 6.370592 30 C 5.967476 5.487218 6.696535 13.814743 6.273233 31 C 4.950139 4.922770 5.370146 12.591622 5.485169 32 H 2.100013 2.149920 6.310265 9.592506 1.081600 33 H 3.233526 2.147043 6.159787 12.272538 3.144870 34 H 3.195942 4.960902 1.948206 8.181635 4.320575 35 H 5.083251 6.149408 3.323127 10.952242 6.148007 36 H 6.845865 8.901778 3.349730 7.715261 8.146554 37 H 6.841760 9.064155 4.071614 5.636331 8.036674 38 H 8.041090 10.273482 5.836192 3.489287 9.063512 39 H 6.622201 8.649459 4.892463 3.495360 7.458144 40 H 5.113663 7.185543 2.522723 5.651199 6.186964 41 H 4.224861 4.530431 4.941353 10.740954 4.604356 42 H 7.184545 6.300248 8.291610 14.951848 7.201565 43 H 6.762870 6.169266 7.455341 14.724575 7.046099 44 H 3.255140 3.966814 4.099973 10.999743 4.117017 45 H 2.502611 4.183026 2.764904 9.243807 3.735767 46 H 5.630406 6.945451 2.992429 9.638432 6.652174 47 H 6.629851 7.923925 3.467623 10.533769 7.737185 48 H 6.094500 6.953717 4.181369 11.328563 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206083 4.787696 4.820753 3.915364 4.675145 18 C 6.660403 4.388100 4.276859 3.672043 4.348347 19 C 10.358188 8.983872 8.944992 8.925041 9.262455 20 C 7.370173 5.371396 5.292237 4.935459 5.478752 21 C 8.355622 6.411066 6.535331 6.147797 6.770606 22 C 9.234050 7.494127 7.604140 7.346405 7.885146 23 C 9.239065 7.691973 7.643401 7.547167 7.933270 24 C 8.355062 6.849510 6.613087 6.601598 6.869280 25 C 7.379533 5.649084 5.356436 5.239246 5.559537 26 C 3.316249 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391819 4.724888 3.809145 4.772100 4.662101 29 C 4.720393 5.084929 4.352898 5.125936 5.100762 30 C 4.405550 4.397897 3.851229 4.424036 4.641587 31 C 3.710741 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865433 3.577863 4.880652 5.914855 34 H 4.332839 2.645473 1.924004 2.496190 3.096275 35 H 4.931215 2.743122 2.169646 1.093842 2.155545 36 H 8.126058 5.746089 5.880044 4.951643 5.674297 37 H 8.595703 6.557782 6.822903 6.312845 7.049853 38 H 10.069752 8.353923 8.565223 8.278071 8.865378 39 H 8.606229 7.310140 6.957001 7.078423 7.210521 40 H 6.832124 5.163044 4.640595 4.613825 4.785015 41 H 3.981559 3.819016 2.722644 3.864016 3.820953 42 H 5.553788 6.132876 5.436723 6.177139 6.065358 43 H 5.064012 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304695 1.091569 2.178220 2.725675 4.171982 46 H 6.057204 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454114 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314056 6.775111 27 C 4.875677 7.243432 6.564563 10.553808 7.385978 28 C 6.130567 8.535670 7.917333 11.890656 8.766155 29 C 6.579041 8.991058 8.560671 12.937360 9.560425 30 C 5.872799 8.217201 7.969608 12.752482 9.104712 31 C 4.530559 6.854911 6.616140 11.508983 7.774887 32 H 6.732519 7.881491 6.995818 8.833164 7.081991 33 H 5.738241 7.638309 7.222412 11.280759 8.078418 34 H 2.456342 4.208235 3.193653 7.119453 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938857 37 H 4.829091 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882185 4.633841 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637378 13.955934 10.631109 43 H 6.516695 8.774822 8.669029 13.644159 9.878810 44 H 3.395142 5.153359 5.022542 9.905026 6.144473 45 H 2.546481 3.916779 3.536380 8.150691 4.488625 46 H 2.767613 4.804082 4.193189 8.574681 5.087841 47 H 2.691683 4.484086 4.393338 9.424747 5.576529 48 H 3.436137 5.708151 5.405111 10.243403 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045129 9.089734 9.051077 7.944765 6.731769 27 C 8.715141 9.626732 9.389010 8.169856 7.082021 28 C 10.098548 11.010796 10.749378 9.508541 8.444378 29 C 10.856269 11.868250 11.733483 10.547280 9.401765 30 C 10.335026 11.446581 11.474314 10.382464 9.148605 31 C 8.979826 10.114779 10.203108 9.163146 7.898185 32 H 7.841795 8.290663 8.035539 7.286069 6.779500 33 H 9.094833 10.055943 10.113125 9.207950 8.153758 34 H 5.126628 6.019100 5.867297 4.751568 3.563633 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933477 4.253046 5.274656 5.284444 4.287804 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269433 9.066401 8.697490 7.426863 6.440300 42 H 11.933864 12.934983 12.771598 11.564900 10.440978 43 H 11.062545 12.226340 12.337343 11.291450 10.024924 44 H 7.106643 8.266950 8.584620 7.808178 6.570876 45 H 5.425572 6.531679 6.839290 6.122480 4.929058 46 H 6.445982 7.431453 7.308705 6.148429 4.918937 47 H 6.776861 7.930187 8.081775 7.112766 5.802182 48 H 7.834090 8.936221 8.936437 7.821887 6.540003 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665717 6.508003 7.280125 7.282965 33 H 3.139218 3.621662 4.036804 4.063078 3.627597 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342886 9.153835 10.523876 11.167564 10.521967 38 H 10.066867 10.649190 12.035369 12.863336 12.395632 39 H 8.171909 8.212952 9.498116 10.629516 10.606114 40 H 5.914418 6.148792 7.488479 8.494822 8.333463 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323268 3.655698 4.738553 5.443709 5.226122 47 H 4.009956 4.730030 5.643921 5.965033 5.411112 48 H 2.667390 3.193273 3.931823 4.240541 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528032 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951183 4.913307 0.000000 35 H 2.828817 7.122949 4.811885 3.496324 0.000000 36 H 7.851830 8.679537 8.565706 5.249571 5.203898 37 H 9.143907 8.289928 9.273588 5.652633 6.815312 38 H 11.048050 9.038327 10.897425 7.041298 8.943659 39 H 9.463325 7.351678 9.479851 5.038523 8.087409 40 H 7.142088 6.430498 7.563338 2.781884 5.629951 41 H 3.369128 5.308142 4.159719 3.167092 4.521331 42 H 3.390762 8.069713 4.830282 6.932728 6.061383 43 H 2.135737 8.075730 4.155194 6.558952 4.571773 44 H 2.797207 5.152399 2.705773 3.635794 2.575764 45 H 4.102274 4.582243 3.800278 2.549820 3.015034 46 H 4.249164 7.395448 6.230514 2.672556 3.062344 47 H 4.431903 8.581356 6.845221 3.908534 2.517635 48 H 3.069275 7.893229 5.738729 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298282 4.957897 4.302202 0.000000 40 H 4.757947 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819079 10.110479 7.368309 5.462767 42 H 11.093417 12.250862 13.935309 11.606007 9.513813 43 H 9.719744 11.166011 13.144039 11.567552 9.251550 44 H 6.045245 7.113568 9.073855 8.325048 6.127946 45 H 4.822893 5.519186 7.348692 6.698153 4.618173 46 H 5.815414 6.883755 8.458291 6.373343 4.036082 47 H 5.374410 6.967080 8.861962 7.529210 5.141357 48 H 6.704212 8.114516 9.926686 8.087056 5.700453 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496667 6.399378 6.061010 4.768274 4.400704 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557227 5.138039 4.550291 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821979818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000019 -0.000010 0.000014 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 -0.000000989 -0.000000736 2 9 0.000000029 -0.000000216 -0.000000176 3 9 0.000000949 0.000001269 0.000000543 4 8 0.000000252 0.000000321 0.000000135 5 7 -0.000000647 0.000000167 0.000000514 6 7 -0.000000717 0.000000425 0.000000664 7 7 -0.000000763 0.000000681 0.000001139 8 7 0.000000166 -0.000000343 -0.000000454 9 7 -0.000000426 -0.000000022 0.000000017 10 6 -0.000000764 0.000000659 0.000001012 11 6 -0.000000618 0.000000445 0.000000811 12 6 -0.000000401 -0.000000092 0.000000162 13 6 0.000000138 0.000000165 0.000000035 14 6 0.000000262 -0.000000294 -0.000000344 15 6 0.000000795 -0.000000126 -0.000000549 16 6 0.000000030 -0.000000497 -0.000000360 17 6 -0.000000413 -0.000000931 -0.000000703 18 6 -0.000000197 -0.000000545 -0.000000603 19 6 -0.000000231 -0.000000204 0.000000046 20 6 -0.000000187 -0.000000510 -0.000000209 21 6 -0.000000401 -0.000000789 -0.000000212 22 6 -0.000000388 -0.000000661 -0.000000355 23 6 -0.000000341 -0.000000242 -0.000000046 24 6 0.000000061 -0.000000090 0.000000088 25 6 0.000000182 -0.000000203 -0.000000234 26 6 0.000000228 0.000000333 0.000000122 27 6 0.000000569 0.000000691 0.000000267 28 6 0.000000735 0.000000908 0.000000351 29 6 0.000000601 0.000000772 0.000000282 30 6 0.000000427 0.000000363 0.000000093 31 6 0.000000226 0.000000195 0.000000003 32 1 -0.000000959 0.000000787 0.000001228 33 1 -0.000000609 0.000000423 0.000000646 34 1 0.000000138 0.000000167 0.000000085 35 1 0.000000159 -0.000000437 -0.000000486 36 1 -0.000000368 -0.000001246 -0.000000846 37 1 -0.000000618 -0.000001013 -0.000000552 38 1 -0.000000687 -0.000000830 -0.000000377 39 1 0.000000215 0.000000238 0.000000078 40 1 0.000000262 0.000000058 -0.000000177 41 1 0.000000619 0.000000815 0.000000376 42 1 0.000000793 0.000000926 0.000000348 43 1 0.000000362 0.000000234 0.000000012 44 1 -0.000000480 -0.000000213 0.000000079 45 1 -0.000000535 -0.000000260 0.000000088 46 1 0.000000866 0.000000062 -0.000000455 47 1 0.000000862 -0.000000371 -0.000000822 48 1 0.000000912 0.000000020 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000037 Search for a local minimum. Step number 228 out of a maximum of 270 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 228 DE= 9.55D-12 DEPred=-1.25D-11 R=-7.64D-01 Trust test=-7.64D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.85655940D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.088503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961551 7.975975 6.687836 2 9 0 -2.023078 10.801302 2.789508 3 9 0 2.366687 9.389061 -0.064352 4 8 0 1.086731 8.436999 4.451646 5 7 0 1.114461 11.198083 5.101791 6 7 0 2.091480 10.926247 5.993009 7 7 0 2.730194 12.591053 4.598083 8 7 0 -0.482870 7.381285 6.490169 9 7 0 3.758073 4.204099 11.986488 10 6 0 3.034024 11.786247 5.648980 11 6 0 1.514389 12.187886 4.279506 12 6 0 -0.113722 10.439115 5.102062 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334933 4.370519 15 6 0 -1.352026 7.106934 3.450613 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180341 7.281642 8.048482 18 6 0 -0.859625 7.036331 7.770412 19 6 0 2.978127 4.688847 11.273370 20 6 0 0.127341 6.443665 8.683989 21 6 0 -0.105062 6.381630 10.065757 22 6 0 0.823520 5.805773 10.917171 23 6 0 2.016629 5.283152 10.397744 24 6 0 2.264214 5.348838 9.020059 25 6 0 1.326454 5.924068 8.176592 26 6 0 0.056270 9.652058 2.717139 27 6 0 1.174317 9.306650 1.956447 28 6 0 1.280411 9.737412 0.642402 29 6 0 0.304997 10.513590 0.034950 30 6 0 -0.814915 10.866129 0.781474 31 6 0 -0.918334 10.434425 2.093900 32 1 0 3.973722 11.838110 6.182024 33 1 0 0.894719 12.578362 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212216 8.961749 4.133334 36 1 0 -2.730390 7.073642 8.954859 37 1 0 -1.012194 6.804219 10.485766 38 1 0 0.637335 5.764904 11.985035 39 1 0 3.188281 4.946529 8.618749 40 1 0 1.513904 5.969453 7.109677 41 1 0 1.956512 8.704839 2.401820 42 1 0 0.423446 10.832039 -0.994594 43 1 0 -1.610091 11.470826 0.359334 44 1 0 -0.937219 11.094418 4.812061 45 1 0 -0.271826 10.114801 6.132279 46 1 0 -0.462521 6.499240 3.630769 47 1 0 -2.238521 6.494177 3.634456 48 1 0 -1.357600 7.412353 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905117 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432439 3.917683 5.615128 2.836731 0.000000 6 N 5.892369 5.216092 6.255422 3.095428 1.350085 7 N 7.619841 5.391451 5.667732 4.469740 2.191958 8 N 2.556676 5.269122 7.423805 2.780962 4.364287 9 N 9.351797 12.709416 13.192518 9.045848 10.163836 10 C 7.179437 5.892451 6.231693 4.054999 2.080883 11 C 6.601083 4.081223 5.237263 3.779110 1.347518 12 C 4.085568 3.020716 5.826395 2.423343 1.443769 13 C 4.035294 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846397 15 C 3.718254 3.812574 5.602848 2.952740 5.054448 16 C 1.739513 4.226186 7.166575 2.939954 4.253717 17 C 1.715735 6.330051 9.535971 4.994581 5.905694 18 C 2.544208 6.351224 8.793632 4.094433 5.323414 19 C 8.192198 11.590949 12.288605 8.010116 9.161430 20 C 3.984200 7.639254 9.498604 4.775618 6.034156 21 C 4.702320 8.726746 10.852340 6.096159 7.023277 22 C 6.076496 9.955769 11.653976 6.985387 7.936012 23 C 6.767347 10.230077 11.244398 6.794670 7.990459 24 C 6.296804 9.323626 9.942858 5.638582 7.133612 25 C 4.981336 8.001716 9.000079 4.499724 6.108566 26 C 5.261457 2.376907 3.625450 2.355150 3.032577 27 C 6.423562 3.626473 2.347800 2.643858 3.670735 28 C 7.592377 4.081050 1.341955 4.029756 4.695450 29 C 7.833947 3.618052 2.350530 4.942726 5.176547 30 C 6.917091 2.344368 3.608288 4.794485 4.743187 31 C 5.596692 1.356071 4.067210 3.683607 3.709830 32 H 7.954241 6.967478 6.899102 4.785026 3.122805 33 H 6.805577 3.486276 4.993072 4.257187 2.137746 34 H 4.132651 4.786502 5.737792 0.975652 3.188611 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239289 10.615438 6.058720 6.829351 37 H 4.426881 8.731034 11.375554 6.594093 7.267454 38 H 6.775037 10.816692 12.700901 8.005872 8.782148 39 H 7.122247 9.768146 9.788123 5.827919 7.466703 40 H 4.922782 7.383825 7.992975 3.651903 5.615135 41 H 6.564185 4.514709 2.591989 2.242776 3.770300 42 H 8.867640 4.506202 2.593014 5.986459 6.146333 43 H 7.354615 2.554323 4.508660 5.764023 5.476173 44 H 4.164270 2.314245 6.132164 3.359783 2.074628 45 H 3.481069 3.835660 6.773971 2.735913 2.038921 46 H 4.215632 4.653041 5.478084 2.613222 5.170097 47 H 3.470105 4.394506 6.577954 3.936961 5.960059 48 H 4.611236 3.475404 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409217 6.406672 0.000000 9 N 9.158963 11.224352 7.634765 0.000000 10 C 1.321493 1.358091 5.699107 9.908442 0.000000 11 C 2.204736 1.319930 5.655040 11.321332 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601690 5.898797 2.479988 10.056640 5.722394 15 C 5.736607 6.932298 3.173263 10.363432 6.779839 16 C 4.681172 6.415650 1.303872 8.895480 5.954639 17 C 5.979679 8.013017 2.306443 7.761695 7.296483 18 C 5.196117 7.335217 1.378391 6.864398 6.497898 19 C 8.220312 10.347260 6.488971 1.162683 9.055936 20 C 5.585047 7.826867 2.462587 5.394847 6.797298 21 C 6.485801 8.745917 3.731873 4.832666 7.653213 22 C 7.216255 9.466060 4.877216 3.510043 8.270805 23 C 7.159038 9.356851 5.091051 2.592507 8.116409 24 C 6.348257 8.498276 4.251783 3.513082 7.307326 25 C 5.511361 7.695772 2.870742 4.835946 6.608310 26 C 4.061645 4.396078 4.436534 11.371211 4.692278 27 C 4.445010 4.492916 5.196916 11.546150 4.820966 28 C 5.540773 5.088472 6.546516 12.862530 5.686714 29 C 6.233801 5.569525 7.218166 13.948931 6.370602 30 C 5.967482 5.487227 6.696535 13.814746 6.273242 31 C 4.950143 4.922777 5.370147 12.591627 5.485176 32 H 2.100013 2.149920 6.310265 9.592520 1.081600 33 H 3.233525 2.147043 6.159790 12.272549 3.144871 34 H 3.195944 4.960900 1.948207 8.181638 4.320576 35 H 5.083251 6.149411 3.323127 10.952243 6.148008 36 H 6.845842 8.901758 3.349730 7.715258 8.146530 37 H 6.841694 9.064090 4.071607 5.636332 8.036602 38 H 8.041043 10.273433 5.836188 3.489287 9.063458 39 H 6.622274 8.649529 4.892467 3.495359 7.458221 40 H 5.113741 7.185614 2.522730 5.651199 6.187042 41 H 4.224868 4.530432 4.941353 10.740956 4.604362 42 H 7.184554 6.300258 8.291610 14.951851 7.201577 43 H 6.762875 6.169276 7.455341 14.724579 7.046109 44 H 3.255139 3.966814 4.099980 10.999758 4.117017 45 H 2.502610 4.183026 2.764911 9.243823 3.735767 46 H 5.630407 6.945452 2.992421 9.638419 6.652175 47 H 6.629851 7.923926 3.467617 10.533757 7.737186 48 H 6.094501 6.953719 4.181363 11.328552 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206070 4.787686 4.820749 3.915364 4.675150 18 C 6.660398 4.388098 4.276858 3.672041 4.348346 19 C 10.358198 8.983883 8.944996 8.925040 9.262446 20 C 7.370173 5.371399 5.292237 4.935458 5.478747 21 C 8.355593 6.411047 6.535319 6.147792 6.770606 22 C 9.234027 7.494115 7.604131 7.346402 7.885144 23 C 9.239071 7.691983 7.643404 7.547166 7.933262 24 C 8.355098 6.849540 6.613103 6.601600 6.869267 25 C 7.379568 5.649114 5.356454 5.239248 5.559524 26 C 3.316251 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391821 4.724888 3.809145 4.772100 4.662101 29 C 4.720397 5.084928 4.352898 5.125935 5.100763 30 C 4.405556 4.397897 3.851229 4.424036 4.641588 31 C 3.710746 3.113914 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577861 4.880653 5.914855 34 H 4.332838 2.645476 1.924004 2.496189 3.096272 35 H 4.931218 2.743122 2.169647 1.093842 2.155545 36 H 8.126043 5.746077 5.880039 4.951644 5.674304 37 H 8.595648 6.557742 6.822879 6.312837 7.049858 38 H 10.069712 8.353900 8.565207 8.278066 8.865379 39 H 8.606288 7.310185 6.957027 7.078427 7.210504 40 H 6.832187 5.163096 4.640627 4.613831 4.784994 41 H 3.981557 3.819017 2.722644 3.864016 3.820954 42 H 5.553792 6.132875 5.436723 6.177139 6.065358 43 H 5.064020 5.079076 4.700319 5.098261 5.354078 44 H 2.736726 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057204 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030874 2.503319 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802349 24 C 5.543673 4.943052 3.763990 2.454113 2.424421 25 C 4.159897 3.762583 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553810 7.385978 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579040 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217198 7.969606 12.752485 9.104711 31 C 4.530558 6.854907 6.616139 11.508986 7.774887 32 H 6.732513 7.881469 6.995806 8.833175 7.081984 33 H 5.738240 7.638300 7.222409 11.280768 8.078419 34 H 2.456341 4.208231 3.193650 7.119456 3.801505 35 H 2.118839 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606808 2.938855 37 H 4.829086 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882181 4.633842 2.675365 3.408082 40 H 3.779264 4.031208 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395143 5.153352 5.022543 9.905039 6.144478 45 H 2.546478 3.916766 3.536378 8.150706 4.488630 46 H 2.767613 4.804086 4.193185 8.574668 5.087834 47 H 2.691685 4.484096 4.393338 9.424736 5.576525 48 H 3.436137 5.708156 5.405109 10.243394 6.527924 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045117 9.089724 9.051079 7.944779 6.731783 27 C 8.715129 9.626722 9.389011 8.169870 7.082035 28 C 10.098536 11.010786 10.749379 9.508554 8.444391 29 C 10.856258 11.868240 11.733485 10.547292 9.401778 30 C 10.335015 11.446572 11.474316 10.382477 9.148618 31 C 8.979815 10.114770 10.203110 9.163160 7.898199 32 H 7.841749 8.290625 8.035545 7.286117 6.779544 33 H 9.094808 10.055924 10.113132 9.207982 8.153789 34 H 5.126615 6.019089 5.867298 4.751584 3.563652 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274653 5.284437 4.287797 37 H 1.085300 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269420 9.066391 8.697491 7.426877 6.440314 42 H 11.933852 12.934974 12.771599 11.564913 10.440990 43 H 11.062535 12.226332 12.337345 11.291463 10.024936 44 H 7.106629 8.266942 8.584631 7.808208 6.570906 45 H 5.425553 6.531668 6.839302 6.122514 4.929094 46 H 6.445981 7.431449 7.308693 6.148411 4.918919 47 H 6.776868 7.930191 8.081766 7.112746 5.802161 48 H 7.834089 8.936218 8.936428 7.821874 6.539991 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668393 5.665727 6.508016 7.280138 7.282976 33 H 3.139217 3.621657 4.036799 4.063077 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319306 9.606204 10.030533 9.211744 37 H 8.342863 9.153812 10.523853 11.167541 10.521944 38 H 10.066851 10.649174 12.035352 12.863319 12.395616 39 H 8.171933 8.212977 9.498139 10.629539 10.606136 40 H 5.914446 6.148821 7.488504 8.494846 8.333486 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323270 3.655700 4.738556 5.443712 5.226125 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528040 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951184 4.913305 0.000000 35 H 2.828816 7.122950 4.811889 3.496324 0.000000 36 H 7.851827 8.679509 8.565695 5.249567 5.203898 37 H 9.143885 8.289850 9.273540 5.652609 6.815305 38 H 11.048035 9.038265 10.897391 7.041282 8.943655 39 H 9.463348 7.351764 9.479904 5.038549 8.087416 40 H 7.142114 6.430581 7.563394 2.781924 5.629958 41 H 3.369128 5.308151 4.159712 3.167093 4.521332 42 H 3.390762 8.069727 4.830282 6.932728 6.061382 43 H 2.135737 8.075740 4.155200 6.558952 4.571772 44 H 2.797204 5.152399 2.705775 3.635797 2.575766 45 H 4.102272 4.582242 3.800279 2.549824 3.015033 46 H 4.249166 7.395450 6.230513 2.672553 3.062344 47 H 4.431903 8.581357 6.845222 3.908532 2.517634 48 H 3.069276 7.893232 5.738730 3.764919 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298273 4.957898 4.302202 0.000000 40 H 4.757937 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819056 10.110462 7.368334 5.462797 42 H 11.093415 12.250839 13.935292 11.606029 9.513835 43 H 9.719740 11.165989 13.144024 11.567573 9.251572 44 H 6.045236 7.113533 9.073835 8.325092 6.127994 45 H 4.822877 5.519144 7.348669 6.698202 4.618230 46 H 5.815419 6.883758 8.458291 6.373320 4.036054 47 H 5.374422 6.967098 8.861972 7.529181 5.141322 48 H 6.704219 8.114518 9.926685 8.087040 5.700436 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518984 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496670 6.399380 6.061012 4.768275 4.400704 47 H 4.899461 6.879769 5.990691 4.923654 4.818291 48 H 3.557226 5.138039 4.550292 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820754400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000009 -0.000012 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2244 1242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000259 -0.000000941 -0.000000806 2 9 -0.000000040 -0.000000170 -0.000000173 3 9 0.000000921 0.000001277 0.000000562 4 8 0.000000207 0.000000312 0.000000160 5 7 -0.000000428 0.000000347 0.000000577 6 7 -0.000000678 0.000000272 0.000000738 7 7 -0.000000876 0.000000726 0.000000991 8 7 -0.000000045 -0.000000375 -0.000000111 9 7 -0.000000152 -0.000000181 0.000000251 10 6 -0.000000941 0.000000564 0.000001058 11 6 -0.000000691 0.000000456 0.000000700 12 6 -0.000000390 -0.000000022 0.000000209 13 6 0.000000095 0.000000023 0.000000002 14 6 0.000000287 -0.000000230 -0.000000424 15 6 0.000000775 -0.000000136 -0.000000554 16 6 0.000000208 -0.000000508 -0.000000482 17 6 -0.000000024 -0.000001039 -0.000000685 18 6 0.000000040 -0.000000669 -0.000000442 19 6 -0.000000582 0.000000005 -0.000000226 20 6 -0.000000108 -0.000000523 -0.000000445 21 6 -0.000000492 -0.000000708 -0.000000665 22 6 -0.000000501 -0.000000672 -0.000000227 23 6 -0.000000019 -0.000000396 -0.000000097 24 6 -0.000000041 0.000000037 -0.000000101 25 6 -0.000000113 -0.000000059 -0.000000043 26 6 0.000000409 0.000000284 0.000000075 27 6 0.000000517 0.000000701 0.000000293 28 6 0.000000710 0.000000889 0.000000403 29 6 0.000000711 0.000000730 0.000000267 30 6 0.000000385 0.000000399 0.000000074 31 6 0.000000262 0.000000148 0.000000012 32 1 -0.000000952 0.000000778 0.000001226 33 1 -0.000000541 0.000000411 0.000000721 34 1 0.000000145 0.000000189 0.000000003 35 1 0.000000167 -0.000000422 -0.000000470 36 1 -0.000000403 -0.000001228 -0.000000846 37 1 -0.000000642 -0.000001069 -0.000000497 38 1 -0.000000718 -0.000000863 -0.000000278 39 1 0.000000182 0.000000289 0.000000121 40 1 0.000000286 0.000000060 0.000000001 41 1 0.000000564 0.000000841 0.000000350 42 1 0.000000786 0.000000933 0.000000338 43 1 0.000000340 0.000000257 0.000000002 44 1 -0.000000490 -0.000000219 0.000000112 45 1 -0.000000522 -0.000000228 0.000000098 46 1 0.000000866 0.000000076 -0.000000449 47 1 0.000000877 -0.000000365 -0.000000821 48 1 0.000000908 0.000000018 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000057 Search for a local minimum. Step number 229 out of a maximum of 270 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 229 DE= -6.37D-12 DEPred=-8.09D-12 R= 7.87D-01 Trust test= 7.87D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.80198504D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004024 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84371 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.094112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975953 6.687831 2 9 0 -2.023070 10.801319 2.789518 3 9 0 2.366671 9.389043 -0.064360 4 8 0 1.086725 8.436987 4.451641 5 7 0 1.114480 11.198071 5.101786 6 7 0 2.091506 10.926224 5.992993 7 7 0 2.730218 12.591030 4.598066 8 7 0 -0.482873 7.381295 6.490175 9 7 0 3.758083 4.204136 11.986499 10 6 0 3.034053 11.786218 5.648957 11 6 0 1.514407 12.187874 4.279500 12 6 0 -0.113708 10.439111 5.102065 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347737 8.334941 4.370524 15 6 0 -1.352047 7.106945 3.450613 16 6 0 -1.466694 7.890384 5.802420 17 6 0 -2.180352 7.281619 8.048476 18 6 0 -0.859632 7.036326 7.770414 19 6 0 2.978134 4.688876 11.273379 20 6 0 0.127336 6.443667 8.683991 21 6 0 -0.105098 6.381570 10.065752 22 6 0 0.823487 5.805723 10.917167 23 6 0 2.016632 5.283172 10.397751 24 6 0 2.264248 5.348919 9.020075 25 6 0 1.326483 5.924139 8.176606 26 6 0 0.056267 9.652057 2.717140 27 6 0 1.174308 9.306640 1.956443 28 6 0 1.280401 9.737403 0.642398 29 6 0 0.304992 10.513590 0.034951 30 6 0 -0.814914 10.866138 0.781480 31 6 0 -0.918332 10.434434 2.093905 32 1 0 3.973757 11.838071 6.181992 33 1 0 0.894732 12.578358 3.484233 34 1 0 0.938634 8.021948 5.322105 35 1 0 -2.212219 8.961765 4.133345 36 1 0 -2.730406 7.073610 8.954849 37 1 0 -1.012259 6.804102 10.485755 38 1 0 0.637277 5.764804 11.985025 39 1 0 3.188342 4.946665 8.618772 40 1 0 1.513958 5.969570 7.109698 41 1 0 1.956499 8.704821 2.401812 42 1 0 0.423440 10.832040 -0.994593 43 1 0 -1.610086 11.470843 0.359344 44 1 0 -0.937202 11.094421 4.812072 45 1 0 -0.271807 10.114797 6.132282 46 1 0 -0.462546 6.499245 3.630762 47 1 0 -2.238546 6.494194 3.634460 48 1 0 -1.357626 7.412367 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905130 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647766 4.245415 4.789461 0.000000 5 N 5.432468 3.917680 5.615126 2.836732 0.000000 6 N 5.892402 5.216090 6.255411 3.095425 1.350085 7 N 7.619871 5.391443 5.667725 4.469742 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364280 9 N 9.351798 12.709407 13.192517 9.045843 10.163810 10 C 7.179470 5.892445 6.231681 4.054998 2.080882 11 C 6.601109 4.081216 5.237263 3.779114 1.347518 12 C 4.085594 3.020717 5.826395 2.423344 1.443769 13 C 4.035304 2.888579 4.880697 1.401383 2.498485 14 C 2.846615 3.006439 5.880149 2.437949 3.846397 15 C 3.718238 3.812574 5.602845 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253721 17 C 1.715735 6.330061 9.535972 4.994586 5.905718 18 C 2.544209 6.351227 8.793633 4.094436 5.323422 19 C 8.192199 11.590941 12.288604 8.010111 9.161408 20 C 3.984201 7.639254 9.498606 4.775619 6.034153 21 C 4.702318 8.726762 10.852359 6.096181 7.023319 22 C 6.076495 9.955780 11.653993 6.985405 7.936042 23 C 6.767349 10.230071 11.244397 6.794667 7.990442 24 C 6.296806 9.323605 9.942839 5.638556 7.133550 25 C 4.981338 8.001695 9.000060 4.499695 6.108504 26 C 5.261465 2.376907 3.625450 2.355150 3.032575 27 C 6.423565 3.626473 2.347800 2.643857 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695448 29 C 7.833951 3.618052 2.350530 4.942725 5.176544 30 C 6.917099 2.344368 3.608288 4.794485 4.743184 31 C 5.596702 1.356071 4.067210 3.683607 3.709827 32 H 7.954275 6.967472 6.899085 4.785023 3.122804 33 H 6.805599 3.486268 4.993080 4.257193 2.137746 34 H 4.132657 4.786501 5.737791 0.975652 3.188608 35 H 2.838792 2.285959 6.226518 3.355552 4.123818 36 H 2.450924 7.239299 10.615439 6.058726 6.829379 37 H 4.426878 8.731068 11.375589 6.594133 7.267538 38 H 6.775034 10.816713 12.700929 8.005900 8.782203 39 H 7.122250 9.768111 9.788087 5.827875 7.466604 40 H 4.922787 7.383788 7.992936 3.651841 5.615026 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146329 43 H 7.354624 2.554323 4.508660 5.764023 5.476169 44 H 4.164295 2.314248 6.132168 3.359784 2.074627 45 H 3.481102 3.835663 6.773970 2.735912 2.038921 46 H 4.215617 4.653039 5.478077 2.613221 5.170096 47 H 3.470077 4.394507 6.577952 3.936960 5.960058 48 H 4.611220 3.475401 4.884447 3.350821 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406666 0.000000 9 N 9.158933 11.224324 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908412 0.000000 11 C 2.204736 1.319930 5.655034 11.321307 2.084722 12 C 2.427756 3.601762 3.378368 10.062858 3.467303 13 C 3.305711 4.411513 2.978561 10.030035 4.294134 14 C 4.601689 5.898795 2.479990 10.056641 5.722393 15 C 5.736605 6.932296 3.173274 10.363449 6.779836 16 C 4.681178 6.415654 1.303872 8.895480 5.954645 17 C 5.979710 8.013044 2.306442 7.761697 7.296514 18 C 5.196128 7.335227 1.378391 6.864399 6.497910 19 C 8.220286 10.347237 6.488970 1.162684 9.055910 20 C 5.585047 7.826867 2.462587 5.394848 6.797299 21 C 6.485855 8.745971 3.731878 4.832666 7.653271 22 C 7.216294 9.466101 4.877219 3.510043 8.270850 23 C 7.159018 9.356834 5.091051 2.592506 8.116391 24 C 6.348180 8.498203 4.251779 3.513082 7.307246 25 C 5.511287 7.695704 2.870736 4.835946 6.608235 26 C 4.061638 4.396073 4.436533 11.371205 4.692270 27 C 4.445002 4.492911 5.196915 11.546146 4.820956 28 C 5.540763 5.088464 6.546516 12.862526 5.686702 29 C 6.233792 5.569515 7.218166 13.948926 6.370590 30 C 5.967475 5.487216 6.696535 13.814740 6.273231 31 C 4.950138 4.922768 5.370146 12.591619 5.485167 32 H 2.100013 2.149920 6.310260 9.592486 1.081600 33 H 3.233526 2.147043 6.159784 12.272526 3.144870 34 H 3.195938 4.960899 1.948205 8.181634 4.320572 35 H 5.083250 6.149407 3.323126 10.952240 6.148006 36 H 6.845879 8.901792 3.349730 7.715262 8.146568 37 H 6.841795 9.064191 4.071617 5.636330 8.036712 38 H 8.041112 10.273506 5.836194 3.489287 9.063537 39 H 6.622151 8.649409 4.892460 3.495360 7.458089 40 H 5.113610 7.185494 2.522719 5.651198 6.186909 41 H 4.224859 4.530430 4.941352 10.740954 4.604354 42 H 7.184544 6.300247 8.291610 14.951846 7.201564 43 H 6.762869 6.169264 7.455340 14.724572 7.046098 44 H 3.255140 3.966813 4.099969 10.999733 4.117017 45 H 2.502611 4.183026 2.764899 9.243797 3.735768 46 H 5.630405 6.945450 2.992435 9.638442 6.652173 47 H 6.629851 7.923924 3.467628 10.533778 7.737184 48 H 6.094499 6.953716 4.181372 11.328570 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546666 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206092 4.787704 4.820757 3.915363 4.675141 18 C 6.660404 4.388101 4.276860 3.672043 4.348348 19 C 10.358176 8.983864 8.944989 8.925042 9.262462 20 C 7.370171 5.371393 5.292236 4.935460 5.478755 21 C 8.355637 6.411076 6.535339 6.147799 6.770606 22 C 9.234059 7.494133 7.604145 7.346407 7.885148 23 C 9.239055 7.691967 7.643399 7.547168 7.933276 24 C 8.355035 6.849491 6.613077 6.601597 6.869290 25 C 7.379507 5.649064 5.356426 5.239245 5.559547 26 C 3.316249 2.517184 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623906 3.667925 28 C 4.391819 4.724888 3.809145 4.772099 4.662099 29 C 4.720392 5.084929 4.352898 5.125935 5.100760 30 C 4.405549 4.397897 3.851229 4.424036 4.641586 31 C 3.710740 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221414 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880651 5.914854 34 H 4.332837 2.645471 1.924003 2.496190 3.096277 35 H 4.931215 2.743122 2.169646 1.093842 2.155545 36 H 8.126070 5.746098 5.880047 4.951643 5.674292 37 H 8.595734 6.557805 6.822917 6.312850 7.049850 38 H 10.069771 8.353936 8.565232 8.278074 8.865378 39 H 8.606186 7.310111 6.956986 7.078421 7.210534 40 H 6.832080 5.163011 4.640575 4.613822 4.785030 41 H 3.981559 3.819017 2.722644 3.864015 3.820951 42 H 5.553787 6.132876 5.436723 6.177139 6.065356 43 H 5.064011 5.079077 4.700319 5.098261 5.354076 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714994 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469685 4.232171 0.000000 21 C 4.722971 3.030869 2.503319 3.718857 1.402549 22 C 5.979246 4.408028 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543670 4.943056 3.763990 2.454113 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248567 5.763375 10.314053 6.775111 27 C 4.875676 7.243433 6.564564 10.553807 7.385978 28 C 6.130566 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991060 8.560671 12.937359 9.560425 30 C 5.872800 8.217204 7.969608 12.752480 9.104712 31 C 4.530560 6.854914 6.616141 11.508980 7.774887 32 H 6.732519 7.881502 6.995820 8.833147 7.081988 33 H 5.738242 7.638317 7.222413 11.280748 8.078416 34 H 2.456342 4.208237 3.193654 7.119452 3.801506 35 H 2.118839 4.260535 4.331867 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829094 2.744593 2.729524 4.584514 2.162162 38 H 6.867997 5.073083 4.649780 2.672765 3.408477 39 H 6.186007 5.882187 4.633841 2.675366 3.408082 40 H 3.779258 4.031217 2.684854 4.595675 2.150788 41 H 4.893434 7.143099 6.287794 9.791642 6.922747 42 H 7.643647 10.057948 9.637378 13.955933 10.631110 43 H 6.516696 8.774825 8.669030 13.644157 9.878810 44 H 3.395144 5.153367 5.022543 9.905017 6.144470 45 H 2.546483 3.916789 3.536382 8.150681 4.488622 46 H 2.767613 4.804078 4.193190 8.574690 5.087846 47 H 2.691682 4.484079 4.393338 9.424755 5.576533 48 H 3.436137 5.708147 5.405112 10.243410 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045136 9.089739 9.051076 7.944757 6.731760 27 C 8.715148 9.626738 9.389009 8.169849 7.082013 28 C 10.098555 11.010802 10.749378 9.508534 8.444371 29 C 10.856276 11.868255 11.733482 10.547272 9.401758 30 C 10.335032 11.446586 11.474312 10.382456 9.148597 31 C 8.979832 10.114784 10.203106 9.163138 7.898177 32 H 7.841815 8.290677 8.035526 7.286030 6.779465 33 H 9.094846 10.055952 10.113117 9.207926 8.153735 34 H 5.126636 6.019106 5.867295 4.751559 3.563623 35 H 6.803735 8.074426 8.405832 7.547949 6.172321 36 H 2.933473 4.253044 5.274657 5.284447 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402384 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156595 1.084804 2.148833 40 H 3.395488 3.873037 3.396339 2.144221 1.084207 41 H 8.269440 9.066408 8.697490 7.426855 6.440291 42 H 11.933870 12.934989 12.771598 11.564893 10.440971 43 H 11.062551 12.226345 12.337341 11.291443 10.024917 44 H 7.106653 8.266955 8.584612 7.808160 6.570858 45 H 5.425583 6.531685 6.839282 6.122459 4.929037 46 H 6.445984 7.431457 7.308714 6.148442 4.918950 47 H 6.776857 7.930187 8.081783 7.112781 5.802196 48 H 7.834091 8.936224 8.936443 7.821896 6.540012 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665715 6.508001 7.280123 7.282963 33 H 3.139218 3.621663 4.036805 4.063078 3.627597 34 H 3.197134 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998672 5.053844 4.100500 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342900 9.153849 10.523888 11.167576 10.521979 38 H 10.066876 10.649200 12.035379 12.863345 12.395640 39 H 8.171895 8.212938 9.498102 10.629503 10.606101 40 H 5.914401 6.148776 7.488463 8.494808 8.333449 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970040 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323266 3.655695 4.738550 5.443707 5.226120 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528030 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951179 4.913305 0.000000 35 H 2.828818 7.122948 4.811884 3.496324 0.000000 36 H 7.851834 8.679552 8.565717 5.249574 5.203898 37 H 9.143920 8.289969 9.273616 5.652646 6.815316 38 H 11.048059 9.038355 10.897442 7.041308 8.943660 39 H 9.463311 7.351616 9.479814 5.038508 8.087406 40 H 7.142074 6.430440 7.563300 2.781859 5.629947 41 H 3.369128 5.308139 4.159721 3.167093 4.521331 42 H 3.390762 8.069710 4.830283 6.932728 6.061384 43 H 2.135737 8.075728 4.155194 6.558952 4.571774 44 H 2.797207 5.152399 2.705773 3.635792 2.575764 45 H 4.102274 4.582244 3.800278 2.549817 3.015034 46 H 4.249163 7.395446 6.230513 2.672559 3.062344 47 H 4.431903 8.581355 6.845221 3.908536 2.517635 48 H 3.069274 7.893227 5.738728 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316967 0.000000 38 H 4.715530 2.459455 0.000000 39 H 6.298286 4.957897 4.302202 0.000000 40 H 4.757952 4.298369 4.957753 2.475318 0.000000 41 H 8.220110 8.819092 10.110490 7.368294 5.462749 42 H 11.093419 12.250874 13.935318 11.605995 9.513799 43 H 9.719747 11.166023 13.144047 11.567539 9.251537 44 H 6.045255 7.113589 9.073866 8.325021 6.127917 45 H 4.822904 5.519211 7.348705 6.698122 4.618138 46 H 5.815409 6.883753 8.458293 6.373361 4.036102 47 H 5.374401 6.967070 8.861958 7.529231 5.141381 48 H 6.704207 8.114515 9.926687 8.087068 5.700466 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496665 6.399375 6.061008 4.768274 4.400705 47 H 4.899459 6.879768 5.990692 4.923653 4.818293 48 H 3.557227 5.138037 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823422745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000018 -0.000015 0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3054 2482. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000093 -0.000001011 -0.000000764 2 9 0.000000068 -0.000000233 -0.000000176 3 9 0.000000974 0.000001266 0.000000525 4 8 0.000000256 0.000000328 0.000000143 5 7 -0.000000753 0.000000119 0.000000465 6 7 -0.000000680 0.000000470 0.000000666 7 7 -0.000000760 0.000000686 0.000001142 8 7 0.000000162 -0.000000295 -0.000000575 9 7 -0.000000492 0.000000016 -0.000000040 10 6 -0.000000705 0.000000668 0.000001021 11 6 -0.000000563 0.000000478 0.000000854 12 6 -0.000000442 -0.000000147 0.000000133 13 6 0.000000151 0.000000222 0.000000010 14 6 0.000000237 -0.000000307 -0.000000288 15 6 0.000000772 -0.000000124 -0.000000545 16 6 -0.000000132 -0.000000432 -0.000000529 17 6 -0.000000497 -0.000000904 -0.000000686 18 6 -0.000000305 -0.000000564 -0.000000477 19 6 -0.000000085 -0.000000288 0.000000163 20 6 -0.000000240 -0.000000480 -0.000000241 21 6 -0.000000386 -0.000000820 -0.000000004 22 6 -0.000000324 -0.000000688 -0.000000359 23 6 -0.000000465 -0.000000182 -0.000000072 24 6 0.000000081 -0.000000111 0.000000133 25 6 0.000000346 -0.000000279 -0.000000269 26 6 0.000000165 0.000000355 0.000000131 27 6 0.000000571 0.000000692 0.000000275 28 6 0.000000724 0.000000914 0.000000347 29 6 0.000000581 0.000000794 0.000000269 30 6 0.000000444 0.000000355 0.000000090 31 6 0.000000207 0.000000179 0.000000032 32 1 -0.000000959 0.000000800 0.000001224 33 1 -0.000000604 0.000000407 0.000000659 34 1 0.000000178 0.000000140 0.000000120 35 1 0.000000174 -0.000000451 -0.000000477 36 1 -0.000000349 -0.000001257 -0.000000833 37 1 -0.000000649 -0.000000976 -0.000000553 38 1 -0.000000685 -0.000000812 -0.000000417 39 1 0.000000203 0.000000229 0.000000065 40 1 0.000000255 0.000000060 -0.000000260 41 1 0.000000631 0.000000810 0.000000382 42 1 0.000000795 0.000000923 0.000000351 43 1 0.000000363 0.000000230 0.000000012 44 1 -0.000000485 -0.000000217 0.000000068 45 1 -0.000000532 -0.000000250 0.000000095 46 1 0.000000876 0.000000048 -0.000000461 47 1 0.000000869 -0.000000376 -0.000000830 48 1 0.000000915 0.000000017 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000067 Search for a local minimum. Step number 230 out of a maximum of 270 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 230 DE= -1.00D-11 DEPred=-2.09D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.24075700D-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= 2.47670426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004423 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84371 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.544932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975978 6.687837 2 9 0 -2.023079 10.801300 2.789507 3 9 0 2.366688 9.389063 -0.064351 4 8 0 1.086732 8.437001 4.451647 5 7 0 1.114459 11.198085 5.101791 6 7 0 2.091478 10.926250 5.993009 7 7 0 2.730190 12.591057 4.598084 8 7 0 -0.482869 7.381285 6.490168 9 7 0 3.758071 4.204093 11.986487 10 6 0 3.034021 11.786251 5.648981 11 6 0 1.514386 12.187888 4.279506 12 6 0 -0.113724 10.439115 5.102062 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347729 8.334932 4.370519 15 6 0 -1.352023 7.106933 3.450613 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180339 7.281645 8.048483 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978126 4.688842 11.273369 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105059 6.381635 10.065758 22 6 0 0.823522 5.805777 10.917171 23 6 0 2.016628 5.283149 10.397743 24 6 0 2.264211 5.348830 9.020058 25 6 0 1.326451 5.924061 8.176591 26 6 0 0.056270 9.652058 2.717139 27 6 0 1.174318 9.306651 1.956447 28 6 0 1.280412 9.737413 0.642402 29 6 0 0.304997 10.513589 0.034950 30 6 0 -0.814915 10.866127 0.781473 31 6 0 -0.918334 10.434424 2.093899 32 1 0 3.973719 11.838115 6.182026 33 1 0 0.894716 12.578364 3.484231 34 1 0 0.938640 8.021956 5.322109 35 1 0 -2.212216 8.961747 4.133333 36 1 0 -2.730388 7.073646 8.954861 37 1 0 -1.012188 6.804230 10.485767 38 1 0 0.637340 5.764912 11.985035 39 1 0 3.188275 4.946515 8.618747 40 1 0 1.513899 5.969442 7.109676 41 1 0 1.956514 8.704840 2.401821 42 1 0 0.423446 10.832038 -0.994595 43 1 0 -1.610092 11.470824 0.359333 44 1 0 -0.937220 11.094418 4.812060 45 1 0 -0.271828 10.114802 6.132278 46 1 0 -0.462518 6.499239 3.630771 47 1 0 -2.238518 6.494175 3.634456 48 1 0 -1.357596 7.412351 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789463 0.000000 5 N 5.432436 3.917683 5.615128 2.836731 0.000000 6 N 5.892366 5.216092 6.255422 3.095428 1.350085 7 N 7.619837 5.391451 5.667734 4.469740 2.191958 8 N 2.556675 5.269122 7.423805 2.780963 4.364288 9 N 9.351797 12.709416 13.192519 9.045848 10.163840 10 C 7.179434 5.892451 6.231694 4.054999 2.080883 11 C 6.601079 4.081223 5.237265 3.779111 1.347518 12 C 4.085565 3.020716 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226185 7.166575 2.939954 4.253717 17 C 1.715735 6.330050 9.535972 4.994580 5.905691 18 C 2.544208 6.351223 8.793632 4.094433 5.323414 19 C 8.192198 11.590949 12.288606 8.010116 9.161434 20 C 3.984200 7.639254 9.498605 4.775619 6.034157 21 C 4.702320 8.726744 10.852339 6.096157 7.023274 22 C 6.076496 9.955767 11.653975 6.985386 7.936011 23 C 6.767347 10.230077 11.244398 6.794671 7.990462 24 C 6.296803 9.323628 9.942860 5.638584 7.133619 25 C 4.981335 8.001718 9.000081 4.499727 6.108573 26 C 5.261456 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643858 3.670735 28 C 7.592376 4.081050 1.341955 4.029756 4.695451 29 C 7.833946 3.618052 2.350530 4.942726 5.176548 30 C 6.917090 2.344368 3.608288 4.794486 4.743188 31 C 5.596691 1.356071 4.067210 3.683607 3.709830 32 H 7.954237 6.967478 6.899104 4.785027 3.122805 33 H 6.805573 3.486277 4.993074 4.257188 2.137746 34 H 4.132651 4.786502 5.737792 0.975652 3.188612 35 H 2.838791 2.285956 6.226517 3.355553 4.123819 36 H 2.450926 7.239287 10.615438 6.058719 6.829348 37 H 4.426882 8.731030 11.375551 6.594089 7.267447 38 H 6.775037 10.816690 12.700899 8.005870 8.782144 39 H 7.122246 9.768149 9.788127 5.827924 7.466713 40 H 4.922781 7.383828 7.992979 3.651909 5.615146 41 H 6.564184 4.514709 2.591990 2.242776 3.770300 42 H 8.867640 4.506202 2.593014 5.986460 6.146333 43 H 7.354614 2.554323 4.508660 5.764024 5.476173 44 H 4.164266 2.314245 6.132164 3.359783 2.074628 45 H 3.481065 3.835659 6.773971 2.735913 2.038921 46 H 4.215634 4.653042 5.478085 2.613223 5.170097 47 H 3.470108 4.394506 6.577954 3.936961 5.960059 48 H 4.611238 3.475405 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406673 0.000000 9 N 9.158968 11.224357 7.634765 0.000000 10 C 1.321493 1.358091 5.699109 9.908448 0.000000 11 C 2.204736 1.319930 5.655042 11.321336 2.084722 12 C 2.427756 3.601762 3.378378 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173262 10.363430 6.779839 16 C 4.681172 6.415650 1.303872 8.895479 5.954639 17 C 5.979677 8.013015 2.306443 7.761695 7.296481 18 C 5.196117 7.335217 1.378391 6.864398 6.497898 19 C 8.220316 10.347265 6.488971 1.162683 9.055941 20 C 5.585048 7.826868 2.462587 5.394847 6.797299 21 C 6.485798 8.745914 3.731873 4.832666 7.653209 22 C 7.216253 9.466058 4.877216 3.510043 8.270803 23 C 7.159041 9.356855 5.091051 2.592506 8.116413 24 C 6.348265 8.498284 4.251783 3.513082 7.307336 25 C 5.511369 7.695780 2.870742 4.835946 6.608319 26 C 4.061645 4.396079 4.436534 11.371212 4.692278 27 C 4.445011 4.492917 5.196916 11.546150 4.820967 28 C 5.540773 5.088474 6.546516 12.862530 5.686715 29 C 6.233801 5.569527 7.218166 13.948932 6.370603 30 C 5.967482 5.487228 6.696535 13.814747 6.273243 31 C 4.950144 4.922777 5.370147 12.591627 5.485176 32 H 2.100013 2.149920 6.310266 9.592526 1.081600 33 H 3.233525 2.147043 6.159792 12.272553 3.144871 34 H 3.195945 4.960901 1.948207 8.181638 4.320576 35 H 5.083252 6.149412 3.323127 10.952243 6.148009 36 H 6.845839 8.901755 3.349730 7.715257 8.146527 37 H 6.841686 9.064081 4.071607 5.636332 8.036593 38 H 8.041038 10.273428 5.836188 3.489286 9.063453 39 H 6.622287 8.649542 4.892468 3.495359 7.458236 40 H 5.113755 7.185627 2.522731 5.651199 6.187056 41 H 4.224868 4.530433 4.941353 10.740957 4.604363 42 H 7.184554 6.300260 8.291609 14.951851 7.201578 43 H 6.762875 6.169277 7.455340 14.724579 7.046109 44 H 3.255140 3.966814 4.099981 10.999760 4.117017 45 H 2.502610 4.183026 2.764912 9.243826 3.735767 46 H 5.630407 6.945453 2.992419 9.638416 6.652176 47 H 6.629851 7.923927 3.467616 10.533754 7.737186 48 H 6.094501 6.953720 4.181362 11.328549 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206067 4.787684 4.820748 3.915364 4.675151 18 C 6.660397 4.388098 4.276857 3.672041 4.348345 19 C 10.358202 8.983886 8.944996 8.925040 9.262443 20 C 7.370174 5.371400 5.292237 4.935458 5.478746 21 C 8.355590 6.411045 6.535317 6.147792 6.770606 22 C 9.234025 7.494114 7.604130 7.346401 7.885143 23 C 9.239075 7.691985 7.643405 7.547166 7.933260 24 C 8.355106 6.849545 6.613106 6.601601 6.869264 25 C 7.379575 5.649119 5.356456 5.239249 5.559521 26 C 3.316252 2.517183 1.524913 2.537656 2.999823 27 C 3.716689 3.582795 2.533334 3.623907 3.667927 28 C 4.391823 4.724888 3.809145 4.772100 4.662101 29 C 4.720398 5.084928 4.352898 5.125935 5.100763 30 C 4.405557 4.397896 3.851229 4.424035 4.641588 31 C 3.710747 3.113914 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914856 34 H 4.332839 2.645476 1.924004 2.496189 3.096272 35 H 4.931219 2.743123 2.169647 1.093842 2.155545 36 H 8.126040 5.746075 5.880038 4.951644 5.674305 37 H 8.595640 6.557737 6.822875 6.312836 7.049859 38 H 10.069708 8.353897 8.565205 8.278065 8.865379 39 H 8.606300 7.310193 6.957031 7.078428 7.210500 40 H 6.832199 5.163104 4.640632 4.613831 4.784990 41 H 3.981558 3.819017 2.722644 3.864017 3.820954 42 H 5.553793 6.132875 5.436723 6.177139 6.065358 43 H 5.064020 5.079076 4.700319 5.098260 5.354078 44 H 2.736726 1.091636 2.188439 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722968 3.030875 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943052 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130566 8.535669 7.917331 11.890659 8.766154 29 C 6.579040 8.991056 8.560669 12.937363 9.560424 30 C 5.872797 8.217197 7.969605 12.752486 9.104711 31 C 4.530557 6.854906 6.616138 11.508987 7.774887 32 H 6.732513 7.881466 6.995806 8.833180 7.081986 33 H 5.738240 7.638298 7.222408 11.280772 8.078420 34 H 2.456341 4.208231 3.193650 7.119456 3.801505 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744605 2.729523 4.584515 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633842 2.675365 3.408082 40 H 3.779264 4.031207 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516693 8.774818 8.669026 13.644163 9.878810 44 H 3.395143 5.153350 5.022543 9.905041 6.144479 45 H 2.546477 3.916763 3.536378 8.150708 4.488631 46 H 2.767613 4.804087 4.193184 8.574665 5.087832 47 H 2.691685 4.484098 4.393338 9.424733 5.576525 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089723 9.051080 7.944782 6.731786 27 C 8.715127 9.626721 9.389012 8.169873 7.082038 28 C 10.098535 11.010785 10.749380 9.508556 8.444394 29 C 10.856256 11.868239 11.733485 10.547295 9.401780 30 C 10.335014 11.446571 11.474316 10.382479 9.148620 31 C 8.979813 10.114769 10.203111 9.163162 7.898201 32 H 7.841745 8.290623 8.035549 7.286128 6.779554 33 H 9.094805 10.055923 10.113135 9.207988 8.153796 34 H 5.126613 6.019088 5.867298 4.751586 3.563654 35 H 6.803731 8.074423 8.405834 7.547956 6.172328 36 H 2.933484 4.253050 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269419 9.066389 8.697491 7.426880 6.440317 42 H 11.933851 12.934973 12.771600 11.564915 10.440992 43 H 11.062533 12.226331 12.337345 11.291465 10.024938 44 H 7.106627 8.266941 8.584633 7.808213 6.570911 45 H 5.425551 6.531667 6.839305 6.122520 4.929099 46 H 6.445980 7.431448 7.308690 6.148407 4.918915 47 H 6.776869 7.930191 8.081764 7.112742 5.802157 48 H 7.834089 8.936217 8.936426 7.821871 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668393 5.665728 6.508017 7.280139 7.282976 33 H 3.139217 3.621658 4.036801 4.063078 3.627602 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302249 8.319305 9.606204 10.030533 9.211743 37 H 8.342860 9.153809 10.523850 11.167538 10.521941 38 H 10.066849 10.649171 12.035350 12.863317 12.395614 39 H 8.171937 8.212980 9.498143 10.629542 10.606139 40 H 5.914450 6.148825 7.488508 8.494849 8.333490 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528040 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951184 4.913305 0.000000 35 H 2.828815 7.122950 4.811889 3.496324 0.000000 36 H 7.851825 8.679506 8.565692 5.249566 5.203899 37 H 9.143881 8.289840 9.273533 5.652606 6.815304 38 H 11.048033 9.038260 10.897387 7.041280 8.943654 39 H 9.463351 7.351780 9.479914 5.038553 8.087417 40 H 7.142117 6.430596 7.563404 2.781930 5.629959 41 H 3.369128 5.308152 4.159713 3.167093 4.521331 42 H 3.390762 8.069728 4.830283 6.932729 6.061381 43 H 2.135737 8.075741 4.155201 6.558952 4.571771 44 H 2.797204 5.152399 2.705775 3.635797 2.575766 45 H 4.102272 4.582243 3.800278 2.549825 3.015033 46 H 4.249167 7.395450 6.230515 2.672552 3.062344 47 H 4.431903 8.581357 6.845223 3.908532 2.517634 48 H 3.069277 7.893232 5.738730 3.764918 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110460 7.368338 5.462802 42 H 11.093415 12.250837 13.935290 11.606032 9.513839 43 H 9.719739 11.165986 13.144022 11.567577 9.251575 44 H 6.045234 7.113528 9.073833 8.325099 6.128001 45 H 4.822875 5.519138 7.348666 6.698210 4.618239 46 H 5.815420 6.883758 8.458289 6.373315 4.036049 47 H 5.374424 6.967101 8.861973 7.529176 5.141316 48 H 6.704220 8.114519 9.926685 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518984 0.000000 45 H 4.568348 7.196538 6.079197 1.773519 0.000000 46 H 3.496671 6.399381 6.061013 4.768276 4.400703 47 H 4.899461 6.879769 5.990691 4.923654 4.818291 48 H 3.557225 5.138039 4.550293 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820188245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000018 0.000016 -0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000245 -0.000000976 -0.000000727 2 9 -0.000000057 -0.000000167 -0.000000183 3 9 0.000000924 0.000001274 0.000000568 4 8 0.000000220 0.000000333 0.000000115 5 7 -0.000000393 0.000000362 0.000000613 6 7 -0.000000725 0.000000205 0.000000757 7 7 -0.000000871 0.000000699 0.000001016 8 7 0.000000089 -0.000000377 -0.000000247 9 7 -0.000000190 -0.000000148 0.000000215 10 6 -0.000000980 0.000000631 0.000000991 11 6 -0.000000684 0.000000436 0.000000687 12 6 -0.000000298 0.000000035 0.000000220 13 6 0.000000031 -0.000000075 0.000000022 14 6 0.000000319 -0.000000201 -0.000000457 15 6 0.000000732 -0.000000117 -0.000000553 16 6 0.000000195 -0.000000520 -0.000000407 17 6 -0.000000153 -0.000001003 -0.000000736 18 6 -0.000000028 -0.000000657 -0.000000373 19 6 -0.000000400 -0.000000115 -0.000000067 20 6 -0.000000103 -0.000000528 -0.000000355 21 6 -0.000000523 -0.000000697 -0.000000678 22 6 -0.000000638 -0.000000606 -0.000000240 23 6 -0.000000054 -0.000000379 -0.000000109 24 6 0.000000012 0.000000025 -0.000000157 25 6 -0.000000151 -0.000000017 -0.000000124 26 6 0.000000422 0.000000291 0.000000082 27 6 0.000000525 0.000000694 0.000000293 28 6 0.000000710 0.000000903 0.000000378 29 6 0.000000703 0.000000726 0.000000285 30 6 0.000000377 0.000000393 0.000000100 31 6 0.000000268 0.000000178 -0.000000041 32 1 -0.000000961 0.000000764 0.000001235 33 1 -0.000000554 0.000000426 0.000000699 34 1 0.000000113 0.000000188 0.000000008 35 1 0.000000184 -0.000000424 -0.000000463 36 1 -0.000000383 -0.000001215 -0.000000873 37 1 -0.000000608 -0.000001085 -0.000000517 38 1 -0.000000708 -0.000000863 -0.000000233 39 1 0.000000228 0.000000259 0.000000099 40 1 0.000000288 0.000000053 -0.000000018 41 1 0.000000575 0.000000831 0.000000358 42 1 0.000000788 0.000000933 0.000000335 43 1 0.000000346 0.000000252 0.000000004 44 1 -0.000000503 -0.000000210 0.000000118 45 1 -0.000000531 -0.000000240 0.000000123 46 1 0.000000891 0.000000067 -0.000000440 47 1 0.000000895 -0.000000357 -0.000000821 48 1 0.000000909 0.000000017 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000055 Search for a local minimum. Step number 231 out of a maximum of 270 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 231 DE= 2.05D-11 DEPred=-2.54D-11 R=-8.04D-01 Trust test=-8.04D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.51741143D-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= 2.47670436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003802 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.874172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975956 6.687832 2 9 0 -2.023072 10.801317 2.789516 3 9 0 2.366675 9.389046 -0.064357 4 8 0 1.086725 8.436988 4.451641 5 7 0 1.114477 11.198072 5.101787 6 7 0 2.091502 10.926227 5.992995 7 7 0 2.730214 12.591033 4.598068 8 7 0 -0.482873 7.381293 6.490174 9 7 0 3.758083 4.204133 11.986497 10 6 0 3.034048 11.786222 5.648960 11 6 0 1.514404 12.187875 4.279500 12 6 0 -0.113710 10.439111 5.102065 13 6 0 -0.055712 9.197586 4.168442 14 6 0 -1.347737 8.334940 4.370523 15 6 0 -1.352045 7.106944 3.450613 16 6 0 -1.466695 7.890383 5.802420 17 6 0 -2.180351 7.281622 8.048477 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978134 4.688873 11.273378 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105092 6.381580 10.065752 22 6 0 0.823493 5.805731 10.917168 23 6 0 2.016633 5.283169 10.397749 24 6 0 2.264243 5.348907 9.020072 25 6 0 1.326478 5.924128 8.176603 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174310 9.306642 1.956444 28 6 0 1.280404 9.737405 0.642399 29 6 0 0.304994 10.513591 0.034952 30 6 0 -0.814913 10.866137 0.781479 31 6 0 -0.918332 10.434433 2.093905 32 1 0 3.973752 11.838077 6.181995 33 1 0 0.894729 12.578358 3.484233 34 1 0 0.938634 8.021948 5.322106 35 1 0 -2.212219 8.961763 4.133343 36 1 0 -2.730404 7.073614 8.954851 37 1 0 -1.012249 6.804120 10.485757 38 1 0 0.637287 5.764821 11.985026 39 1 0 3.188332 4.946644 8.618768 40 1 0 1.513949 5.969551 7.109694 41 1 0 1.956502 8.704823 2.401815 42 1 0 0.423443 10.832040 -0.994593 43 1 0 -1.610086 11.470841 0.359343 44 1 0 -0.937205 11.094420 4.812071 45 1 0 -0.271809 10.114797 6.132282 46 1 0 -0.462543 6.499244 3.630763 47 1 0 -2.238543 6.494191 3.634459 48 1 0 -1.357623 7.412365 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789461 0.000000 5 N 5.432464 3.917681 5.615124 2.836732 0.000000 6 N 5.892398 5.216090 6.255411 3.095426 1.350085 7 N 7.619866 5.391444 5.667723 4.469742 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364281 9 N 9.351798 12.709408 13.192514 9.045843 10.163812 10 C 7.179465 5.892446 6.231680 4.054998 2.080882 11 C 6.601105 4.081217 5.237262 3.779113 1.347518 12 C 4.085590 3.020718 5.826394 2.423343 1.443769 13 C 4.035303 2.888580 4.880697 1.401383 2.498485 14 C 2.846616 3.006439 5.880149 2.437949 3.846397 15 C 3.718240 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253721 17 C 1.715735 6.330060 9.535972 4.994585 5.905714 18 C 2.544209 6.351227 8.793633 4.094436 5.323420 19 C 8.192200 11.590942 12.288602 8.010111 9.161409 20 C 3.984201 7.639254 9.498605 4.775619 6.034153 21 C 4.702319 8.726760 10.852355 6.096177 7.023312 22 C 6.076495 9.955778 11.653988 6.985401 7.936036 23 C 6.767349 10.230072 11.244396 6.794667 7.990443 24 C 6.296806 9.323608 9.942840 5.638559 7.133558 25 C 4.981338 8.001698 9.000061 4.499699 6.108513 26 C 5.261464 2.376907 3.625450 2.355149 3.032575 27 C 6.423565 3.626473 2.347800 2.643857 3.670732 28 C 7.592379 4.081050 1.341955 4.029754 4.695447 29 C 7.833951 3.618052 2.350530 4.942725 5.176543 30 C 6.917098 2.344368 3.608288 4.794485 4.743183 31 C 5.596701 1.356071 4.067210 3.683607 3.709827 32 H 7.954271 6.967473 6.899085 4.785024 3.122804 33 H 6.805595 3.486268 4.993078 4.257192 2.137746 34 H 4.132656 4.786502 5.737791 0.975652 3.188609 35 H 2.838792 2.285959 6.226518 3.355552 4.123818 36 H 2.450924 7.239298 10.615439 6.058725 6.829375 37 H 4.426879 8.731063 11.375582 6.594126 7.267524 38 H 6.775035 10.816709 12.700923 8.005895 8.782193 39 H 7.122249 9.768116 9.788091 5.827881 7.466618 40 H 4.922786 7.383794 7.992941 3.651850 5.615042 41 H 6.564186 4.514709 2.591989 2.242774 3.770298 42 H 8.867644 4.506202 2.593014 5.986458 6.146328 43 H 7.354623 2.554323 4.508660 5.764023 5.476169 44 H 4.164291 2.314248 6.132168 3.359784 2.074627 45 H 3.481098 3.835664 6.773969 2.735912 2.038921 46 H 4.215619 4.653040 5.478079 2.613221 5.170096 47 H 3.470081 4.394506 6.577953 3.936960 5.960058 48 H 4.611223 3.475401 4.884448 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409212 6.406667 0.000000 9 N 9.158936 11.224326 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908414 0.000000 11 C 2.204736 1.319930 5.655035 11.321309 2.084722 12 C 2.427756 3.601762 3.378369 10.062859 3.467302 13 C 3.305711 4.411513 2.978561 10.030035 4.294135 14 C 4.601689 5.898795 2.479990 10.056641 5.722393 15 C 5.736606 6.932296 3.173272 10.363447 6.779837 16 C 4.681178 6.415654 1.303872 8.895480 5.954645 17 C 5.979706 8.013040 2.306442 7.761697 7.296510 18 C 5.196127 7.335226 1.378391 6.864399 6.497909 19 C 8.220288 10.347239 6.488971 1.162684 9.055913 20 C 5.585047 7.826867 2.462587 5.394848 6.797299 21 C 6.485846 8.745962 3.731877 4.832666 7.653262 22 C 7.216287 9.466094 4.877219 3.510043 8.270842 23 C 7.159020 9.356836 5.091051 2.592506 8.116393 24 C 6.348191 8.498214 4.251779 3.513082 7.307258 25 C 5.511298 7.695714 2.870737 4.835946 6.608247 26 C 4.061639 4.396073 4.436533 11.371204 4.692270 27 C 4.445002 4.492910 5.196915 11.546144 4.820956 28 C 5.540763 5.088463 6.546516 12.862525 5.686701 29 C 6.233792 5.569514 7.218165 13.948925 6.370590 30 C 5.967475 5.487216 6.696535 13.814740 6.273231 31 C 4.950138 4.922768 5.370146 12.591619 5.485167 32 H 2.100013 2.149920 6.310261 9.592489 1.081600 33 H 3.233526 2.147043 6.159784 12.272528 3.144870 34 H 3.195940 4.960900 1.948205 8.181633 4.320573 35 H 5.083251 6.149408 3.323126 10.952241 6.148006 36 H 6.845874 8.901787 3.349730 7.715262 8.146563 37 H 6.841779 9.064175 4.071615 5.636331 8.036694 38 H 8.041100 10.273494 5.836193 3.489287 9.063524 39 H 6.622169 8.649427 4.892461 3.495360 7.458108 40 H 5.113630 7.185512 2.522721 5.651199 6.186930 41 H 4.224859 4.530429 4.941352 10.740952 4.604354 42 H 7.184544 6.300246 8.291610 14.951845 7.201563 43 H 6.762869 6.169264 7.455340 14.724572 7.046098 44 H 3.255140 3.966813 4.099970 10.999735 4.117016 45 H 2.502611 4.183026 2.764900 9.243798 3.735767 46 H 5.630405 6.945450 2.992433 9.638439 6.652173 47 H 6.629851 7.923924 3.467626 10.533776 7.737184 48 H 6.094499 6.953716 4.181371 11.328568 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206089 4.787701 4.820755 3.915364 4.675142 18 C 6.660403 4.388100 4.276860 3.672043 4.348348 19 C 10.358178 8.983865 8.944989 8.925041 9.262460 20 C 7.370171 5.371393 5.292236 4.935459 5.478754 21 C 8.355630 6.411070 6.535335 6.147798 6.770606 22 C 9.234053 7.494129 7.604142 7.346407 7.885148 23 C 9.239057 7.691968 7.643399 7.547168 7.933274 24 C 8.355044 6.849497 6.613081 6.601598 6.869287 25 C 7.379516 5.649071 5.356430 5.239245 5.559544 26 C 3.316248 2.517184 1.524913 2.537656 2.999822 27 C 3.716687 3.582794 2.533334 3.623906 3.667926 28 C 4.391818 4.724888 3.809145 4.772100 4.662100 29 C 4.720391 5.084929 4.352898 5.125936 5.100761 30 C 4.405549 4.397897 3.851229 4.424036 4.641586 31 C 3.710740 3.113915 2.564685 3.126539 3.619523 32 H 3.128936 4.453167 5.221415 6.623567 7.629428 33 H 1.081168 2.865433 3.577862 4.880651 5.914854 34 H 4.332838 2.645472 1.924003 2.496189 3.096276 35 H 4.931215 2.743122 2.169646 1.093842 2.155545 36 H 8.126066 5.746095 5.880046 4.951643 5.674294 37 H 8.595720 6.557794 6.822911 6.312848 7.049852 38 H 10.069761 8.353929 8.565227 8.278073 8.865379 39 H 8.606201 7.310121 6.956991 7.078421 7.210530 40 H 6.832097 5.163023 4.640583 4.613823 4.785024 41 H 3.981558 3.819016 2.722644 3.864015 3.820952 42 H 5.553786 6.132876 5.436723 6.177140 6.065357 43 H 5.064011 5.079077 4.700319 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714994 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030870 2.503319 3.718857 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543670 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314053 6.775111 27 C 4.875676 7.243433 6.564563 10.553806 7.385977 28 C 6.130567 8.535671 7.917333 11.890654 8.766154 29 C 6.579041 8.991060 8.560671 12.937358 9.560425 30 C 5.872800 8.217203 7.969608 12.752480 9.104711 31 C 4.530560 6.854914 6.616141 11.508980 7.774887 32 H 6.732519 7.881498 6.995818 8.833150 7.081987 33 H 5.738241 7.638314 7.222412 11.280750 8.078416 34 H 2.456342 4.208236 3.193653 7.119451 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744595 2.729524 4.584515 2.162162 38 H 6.867996 5.073085 4.649780 2.672765 3.408477 39 H 6.186007 5.882186 4.633841 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893434 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516696 8.774825 8.669030 13.644157 9.878810 44 H 3.395144 5.153364 5.022542 9.905018 6.144470 45 H 2.546483 3.916786 3.536381 8.150683 4.488622 46 H 2.767613 4.804079 4.193190 8.574687 5.087844 47 H 2.691683 4.484082 4.393338 9.424753 5.576532 48 H 3.436137 5.708149 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045133 9.089736 9.051075 7.944759 6.731763 27 C 8.715144 9.626734 9.389008 8.169851 7.082015 28 C 10.098552 11.010798 10.749377 9.508535 8.444373 29 C 10.856272 11.868252 11.733482 10.547274 9.401760 30 C 10.335030 11.446583 11.474312 10.382458 9.148600 31 C 8.979829 10.114781 10.203106 9.163141 7.898180 32 H 7.841804 8.290668 8.035528 7.286043 6.779477 33 H 9.094839 10.055946 10.113118 9.207933 8.153743 34 H 5.126632 6.019102 5.867295 4.751562 3.563626 35 H 6.803735 8.074426 8.405832 7.547950 6.172322 36 H 2.933475 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269436 9.066404 8.697488 7.426857 6.440294 42 H 11.933867 12.934986 12.771597 11.564895 10.440973 43 H 11.062549 12.226342 12.337341 11.291445 10.024919 44 H 7.106648 8.266951 8.584614 7.808166 6.570865 45 H 5.425577 6.531681 6.839283 6.122466 4.929044 46 H 6.445984 7.431456 7.308711 6.148438 4.918945 47 H 6.776860 7.930188 8.081781 7.112776 5.802191 48 H 7.834091 8.936223 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665715 6.508001 7.280123 7.282963 33 H 3.139217 3.621661 4.036803 4.063077 3.627596 34 H 3.197134 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053845 4.100500 36 H 7.302255 8.319308 9.606206 10.030537 9.211750 37 H 8.342894 9.153842 10.523882 11.167570 10.521974 38 H 10.066871 10.649195 12.035373 12.863340 12.395636 39 H 8.171900 8.212942 9.498106 10.629507 10.606105 40 H 5.914407 6.148782 7.488469 8.494813 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970040 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323267 3.655696 4.738551 5.443708 5.226121 47 H 4.009956 4.730029 5.643921 5.965032 5.411112 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528031 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951181 4.913305 0.000000 35 H 2.828818 7.122948 4.811884 3.496324 0.000000 36 H 7.851833 8.679546 8.565713 5.249572 5.203898 37 H 9.143914 8.289950 9.273603 5.652640 6.815314 38 H 11.048055 9.038341 10.897433 7.041303 8.943659 39 H 9.463316 7.351638 9.479827 5.038514 8.087407 40 H 7.142080 6.430462 7.563314 2.781869 5.629949 41 H 3.369128 5.308139 4.159719 3.167092 4.521331 42 H 3.390762 8.069710 4.830281 6.932728 6.061384 43 H 2.135737 8.075728 4.155193 6.558952 4.571774 44 H 2.797208 5.152399 2.705773 3.635793 2.575764 45 H 4.102274 4.582243 3.800278 2.549818 3.015035 46 H 4.249163 7.395447 6.230512 2.672558 3.062344 47 H 4.431903 8.581355 6.845220 3.908535 2.517635 48 H 3.069275 7.893228 5.738728 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298369 4.957753 2.475318 0.000000 41 H 8.220110 8.819085 10.110484 7.368298 5.462755 42 H 11.093418 12.250868 13.935313 11.605998 9.513804 43 H 9.719747 11.166018 13.144043 11.567543 9.251542 44 H 6.045251 7.113579 9.073860 8.325031 6.127928 45 H 4.822900 5.519200 7.348697 6.698133 4.618152 46 H 5.815411 6.883754 8.458293 6.373354 4.036094 47 H 5.374404 6.967075 8.861961 7.529224 5.141372 48 H 6.704209 8.114516 9.926687 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768274 4.400705 47 H 4.899460 6.879769 5.990692 4.923653 4.818293 48 H 3.557227 5.138038 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823622372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000013 -0.000014 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3499 3415. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 -0.000000955 -0.000000832 2 9 0.000000068 -0.000000229 -0.000000158 3 9 0.000000966 0.000001268 0.000000528 4 8 0.000000249 0.000000302 0.000000192 5 7 -0.000000766 0.000000125 0.000000461 6 7 -0.000000645 0.000000507 0.000000663 7 7 -0.000000760 0.000000706 0.000001126 8 7 0.000000023 -0.000000335 -0.000000317 9 7 -0.000000395 -0.000000050 0.000000044 10 6 -0.000000670 0.000000617 0.000001080 11 6 -0.000000626 0.000000479 0.000000812 12 6 -0.000000496 -0.000000147 0.000000125 13 6 0.000000186 0.000000231 0.000000003 14 6 0.000000243 -0.000000306 -0.000000311 15 6 0.000000793 -0.000000149 -0.000000561 16 6 -0.000000039 -0.000000445 -0.000000510 17 6 -0.000000210 -0.000000963 -0.000000703 18 6 -0.000000183 -0.000000604 -0.000000506 19 6 -0.000000203 -0.000000213 0.000000075 20 6 -0.000000221 -0.000000471 -0.000000387 21 6 -0.000000370 -0.000000794 -0.000000192 22 6 -0.000000348 -0.000000680 -0.000000296 23 6 -0.000000415 -0.000000198 -0.000000129 24 6 0.000000008 -0.000000060 0.000000016 25 6 0.000000228 -0.000000248 -0.000000152 26 6 0.000000191 0.000000344 0.000000102 27 6 0.000000559 0.000000702 0.000000281 28 6 0.000000713 0.000000909 0.000000373 29 6 0.000000617 0.000000779 0.000000255 30 6 0.000000439 0.000000370 0.000000069 31 6 0.000000209 0.000000148 0.000000066 32 1 -0.000000952 0.000000804 0.000001221 33 1 -0.000000581 0.000000397 0.000000689 34 1 0.000000190 0.000000151 0.000000096 35 1 0.000000153 -0.000000436 -0.000000481 36 1 -0.000000382 -0.000001258 -0.000000812 37 1 -0.000000664 -0.000000987 -0.000000521 38 1 -0.000000684 -0.000000825 -0.000000395 39 1 0.000000183 0.000000241 0.000000097 40 1 0.000000263 0.000000049 -0.000000162 41 1 0.000000605 0.000000825 0.000000365 42 1 0.000000791 0.000000926 0.000000348 43 1 0.000000350 0.000000239 0.000000007 44 1 -0.000000484 -0.000000229 0.000000074 45 1 -0.000000523 -0.000000241 0.000000061 46 1 0.000000859 0.000000064 -0.000000462 47 1 0.000000859 -0.000000381 -0.000000826 48 1 0.000000914 0.000000020 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000050 Search for a local minimum. Step number 232 out of a maximum of 270 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 232 DE= 7.28D-12 DEPred=-1.87D-11 R=-3.88D-01 Trust test=-3.88D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.47951658D-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= 2.47670427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003907 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 -0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 -0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 0.00000 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0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.953348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975979 6.687837 2 9 0 -2.023079 10.801299 2.789507 3 9 0 2.366688 9.389063 -0.064352 4 8 0 1.086732 8.437002 4.451647 5 7 0 1.114459 11.198086 5.101791 6 7 0 2.091477 10.926251 5.993009 7 7 0 2.730189 12.591058 4.598084 8 7 0 -0.482869 7.381285 6.490169 9 7 0 3.758069 4.204091 11.986487 10 6 0 3.034020 11.786252 5.648981 11 6 0 1.514386 12.187889 4.279506 12 6 0 -0.113724 10.439115 5.102061 13 6 0 -0.055710 9.197589 4.168441 14 6 0 -1.347729 8.334932 4.370519 15 6 0 -1.352022 7.106932 3.450614 16 6 0 -1.466688 7.890382 5.802417 17 6 0 -2.180339 7.281646 8.048484 18 6 0 -0.859624 7.036332 7.770413 19 6 0 2.978125 4.688841 11.273369 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105058 6.381636 10.065758 22 6 0 0.823523 5.805778 10.917171 23 6 0 2.016628 5.283148 10.397743 24 6 0 2.264210 5.348827 9.020058 25 6 0 1.326450 5.924059 8.176591 26 6 0 0.056271 9.652058 2.717139 27 6 0 1.174318 9.306652 1.956447 28 6 0 1.280412 9.737413 0.642401 29 6 0 0.304997 10.513589 0.034949 30 6 0 -0.814916 10.866127 0.781473 31 6 0 -0.918334 10.434424 2.093899 32 1 0 3.973718 11.838117 6.182026 33 1 0 0.894715 12.578364 3.484231 34 1 0 0.938641 8.021957 5.322109 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730388 7.073648 8.954861 37 1 0 -1.012187 6.804232 10.485767 38 1 0 0.637340 5.764914 11.985036 39 1 0 3.188273 4.946512 8.618747 40 1 0 1.513898 5.969439 7.109676 41 1 0 1.956514 8.704841 2.401821 42 1 0 0.423445 10.832038 -0.994595 43 1 0 -1.610093 11.470823 0.359333 44 1 0 -0.937221 11.094418 4.812060 45 1 0 -0.271828 10.114802 6.132278 46 1 0 -0.462517 6.499239 3.630772 47 1 0 -2.238517 6.494174 3.634456 48 1 0 -1.357595 7.412350 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245414 4.789463 0.000000 5 N 5.432435 3.917683 5.615129 2.836731 0.000000 6 N 5.892365 5.216092 6.255423 3.095428 1.350085 7 N 7.619837 5.391451 5.667734 4.469741 2.191958 8 N 2.556675 5.269122 7.423805 2.780963 4.364289 9 N 9.351796 12.709417 13.192521 9.045849 10.163842 10 C 7.179433 5.892451 6.231695 4.055000 2.080883 11 C 6.601078 4.081223 5.237265 3.779111 1.347518 12 C 4.085564 3.020715 5.826395 2.423343 1.443769 13 C 4.035292 2.888579 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718257 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226185 7.166575 2.939954 4.253716 17 C 1.715735 6.330049 9.535972 4.994580 5.905691 18 C 2.544208 6.351223 8.793632 4.094433 5.323414 19 C 8.192198 11.590949 12.288607 8.010117 9.161436 20 C 3.984200 7.639254 9.498605 4.775619 6.034157 21 C 4.702320 8.726743 10.852339 6.096157 7.023274 22 C 6.076496 9.955767 11.653975 6.985386 7.936011 23 C 6.767347 10.230078 11.244399 6.794671 7.990464 24 C 6.296803 9.323629 9.942862 5.638586 7.133622 25 C 4.981335 8.001718 9.000083 4.499728 6.108576 26 C 5.261456 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643859 3.670735 28 C 7.592376 4.081050 1.341955 4.029756 4.695451 29 C 7.833945 3.618052 2.350530 4.942726 5.176548 30 C 6.917089 2.344368 3.608288 4.794486 4.743188 31 C 5.596690 1.356071 4.067210 3.683607 3.709830 32 H 7.954237 6.967478 6.899105 4.785027 3.122805 33 H 6.805572 3.486277 4.993074 4.257188 2.137746 34 H 4.132651 4.786502 5.737792 0.975652 3.188612 35 H 2.838791 2.285956 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058719 6.829347 37 H 4.426881 8.731029 11.375551 6.594089 7.267446 38 H 6.775037 10.816689 12.700899 8.005870 8.782144 39 H 7.122246 9.768150 9.788129 5.827925 7.466717 40 H 4.922781 7.383829 7.992981 3.651911 5.615149 41 H 6.564184 4.514709 2.591990 2.242776 3.770300 42 H 8.867639 4.506202 2.593014 5.986460 6.146333 43 H 7.354613 2.554323 4.508660 5.764024 5.476173 44 H 4.164265 2.314244 6.132164 3.359783 2.074628 45 H 3.481064 3.835659 6.773971 2.735913 2.038921 46 H 4.215634 4.653042 5.478085 2.613223 5.170097 47 H 3.470109 4.394506 6.577954 3.936961 5.960059 48 H 4.611238 3.475405 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406674 0.000000 9 N 9.158971 11.224360 7.634765 0.000000 10 C 1.321493 1.358091 5.699109 9.908451 0.000000 11 C 2.204736 1.319930 5.655042 11.321339 2.084722 12 C 2.427757 3.601762 3.378378 10.062884 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173262 10.363429 6.779839 16 C 4.681172 6.415650 1.303872 8.895479 5.954639 17 C 5.979677 8.013014 2.306443 7.761695 7.296480 18 C 5.196117 7.335217 1.378391 6.864398 6.497898 19 C 8.220318 10.347268 6.488970 1.162684 9.055944 20 C 5.585049 7.826869 2.462587 5.394847 6.797300 21 C 6.485798 8.745914 3.731873 4.832666 7.653209 22 C 7.216254 9.466059 4.877215 3.510043 8.270804 23 C 7.159043 9.356857 5.091051 2.592506 8.116416 24 C 6.348269 8.498288 4.251783 3.513082 7.307339 25 C 5.511372 7.695783 2.870742 4.835946 6.608322 26 C 4.061645 4.396080 4.436534 11.371213 4.692279 27 C 4.445011 4.492918 5.196917 11.546151 4.820967 28 C 5.540773 5.088474 6.546517 12.862532 5.686715 29 C 6.233801 5.569527 7.218166 13.948933 6.370604 30 C 5.967482 5.487228 6.696536 13.814748 6.273243 31 C 4.950144 4.922778 5.370147 12.591628 5.485176 32 H 2.100013 2.149920 6.310267 9.592530 1.081600 33 H 3.233525 2.147043 6.159792 12.272555 3.144871 34 H 3.195945 4.960902 1.948208 8.181639 4.320576 35 H 5.083252 6.149411 3.323127 10.952243 6.148009 36 H 6.845838 8.901754 3.349730 7.715257 8.146526 37 H 6.841684 9.064080 4.071606 5.636332 8.036592 38 H 8.041039 10.273428 5.836188 3.489286 9.063453 39 H 6.622291 8.649547 4.892468 3.495359 7.458241 40 H 5.113759 7.185632 2.522731 5.651199 6.187061 41 H 4.224869 4.530434 4.941354 10.740958 4.604364 42 H 7.184555 6.300260 8.291610 14.951853 7.201579 43 H 6.762876 6.169277 7.455340 14.724580 7.046109 44 H 3.255140 3.966814 4.099981 10.999762 4.117017 45 H 2.502610 4.183026 2.764912 9.243827 3.735767 46 H 5.630407 6.945453 2.992419 9.638415 6.652176 47 H 6.629851 7.923927 3.467616 10.533753 7.737186 48 H 6.094501 6.953720 4.181362 11.328549 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969353 2.523792 1.504031 2.481516 17 C 7.206067 4.787683 4.820748 3.915364 4.675151 18 C 6.660398 4.388098 4.276858 3.672041 4.348345 19 C 10.358204 8.983887 8.944997 8.925040 9.262442 20 C 7.370174 5.371400 5.292237 4.935458 5.478746 21 C 8.355590 6.411045 6.535317 6.147791 6.770606 22 C 9.234026 7.494114 7.604130 7.346401 7.885143 23 C 9.239076 7.691986 7.643405 7.547166 7.933259 24 C 8.355108 6.849547 6.613107 6.601601 6.869263 25 C 7.379578 5.649121 5.356457 5.239249 5.559520 26 C 3.316252 2.517183 1.524913 2.537656 2.999823 27 C 3.716690 3.582795 2.533334 3.623907 3.667927 28 C 4.391823 4.724888 3.809145 4.772100 4.662101 29 C 4.720399 5.084928 4.352898 5.125935 5.100763 30 C 4.405557 4.397896 3.851229 4.424035 4.641588 31 C 3.710747 3.113914 2.564684 3.126538 3.619524 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914856 34 H 4.332839 2.645476 1.924005 2.496189 3.096272 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126039 5.746074 5.880038 4.951644 5.674305 37 H 8.595639 6.557736 6.822875 6.312836 7.049858 38 H 10.069708 8.353897 8.565205 8.278065 8.865378 39 H 8.606304 7.310195 6.957033 7.078428 7.210499 40 H 6.832202 5.163107 4.640634 4.613832 4.784989 41 H 3.981558 3.819017 2.722644 3.864017 3.820954 42 H 5.553794 6.132875 5.436723 6.177139 6.065359 43 H 5.064020 5.079076 4.700319 5.098260 5.354078 44 H 2.736726 1.091636 2.188439 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503319 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130566 8.535668 7.917331 11.890660 8.766155 29 C 6.579040 8.991055 8.560669 12.937364 9.560425 30 C 5.872797 8.217197 7.969605 12.752486 9.104712 31 C 4.530557 6.854906 6.616138 11.508987 7.774887 32 H 6.732513 7.881466 6.995806 8.833184 7.081987 33 H 5.738240 7.638297 7.222409 11.280774 8.078421 34 H 2.456342 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744605 2.729523 4.584515 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893436 7.143097 6.287793 9.791646 6.922747 42 H 7.643646 10.057944 9.637376 13.955938 10.631109 43 H 6.516693 8.774817 8.669026 13.644164 9.878810 44 H 3.395142 5.153349 5.022543 9.905043 6.144479 45 H 2.546477 3.916763 3.536378 8.150710 4.488631 46 H 2.767613 4.804087 4.193184 8.574664 5.087831 47 H 2.691685 4.484098 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089723 9.051081 7.944783 6.731787 27 C 8.715128 9.626721 9.389013 8.169874 7.082039 28 C 10.098535 11.010785 10.749381 9.508558 8.444395 29 C 10.856256 11.868239 11.733486 10.547296 9.401781 30 C 10.335013 11.446571 11.474317 10.382480 9.148620 31 C 8.979813 10.114769 10.203111 9.163163 7.898202 32 H 7.841745 8.290624 8.035552 7.286132 6.779557 33 H 9.094805 10.055923 10.113136 9.207991 8.153798 34 H 5.126613 6.019088 5.867299 4.751587 3.563656 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253050 5.274652 5.284435 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269419 9.066390 8.697493 7.426881 6.440318 42 H 11.933851 12.934973 12.771601 11.564916 10.440993 43 H 11.062533 12.226331 12.337346 11.291466 10.024939 44 H 7.106627 8.266941 8.584634 7.808214 6.570912 45 H 5.425551 6.531668 6.839306 6.122522 4.929101 46 H 6.445980 7.431447 7.308690 6.148406 4.918914 47 H 6.776869 7.930190 8.081763 7.112740 5.802156 48 H 7.834088 8.936217 8.936425 7.821870 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668394 5.665728 6.508018 7.280140 7.282977 33 H 3.139218 3.621658 4.036801 4.063079 3.627602 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302249 8.319305 9.606204 10.030533 9.211743 37 H 8.342859 9.153809 10.523850 11.167538 10.521941 38 H 10.066849 10.649172 12.035350 12.863317 12.395614 39 H 8.171938 8.212982 9.498145 10.629544 10.606141 40 H 5.914452 6.148827 7.488510 8.494851 8.333491 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323271 3.655702 4.738557 5.443713 5.226126 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853229 31 32 33 34 35 31 C 0.000000 32 H 6.528040 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437307 4.951184 4.913306 0.000000 35 H 2.828815 7.122950 4.811889 3.496324 0.000000 36 H 7.851825 8.679505 8.565692 5.249566 5.203898 37 H 9.143881 8.289839 9.273532 5.652605 6.815304 38 H 11.048033 9.038260 10.897387 7.041280 8.943654 39 H 9.463352 7.351786 9.479917 5.038554 8.087417 40 H 7.142118 6.430601 7.563407 2.781932 5.629959 41 H 3.369128 5.308152 4.159713 3.167093 4.521331 42 H 3.390762 8.069729 4.830283 6.932729 6.061381 43 H 2.135737 8.075741 4.155201 6.558953 4.571771 44 H 2.797203 5.152399 2.705775 3.635797 2.575766 45 H 4.102272 4.582243 3.800278 2.549825 3.015033 46 H 4.249167 7.395451 6.230515 2.672552 3.062344 47 H 4.431903 8.581358 6.845223 3.908532 2.517634 48 H 3.069277 7.893232 5.738731 3.764918 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110460 7.368340 5.462804 42 H 11.093414 12.250836 13.935290 11.606034 9.513840 43 H 9.719738 11.165985 13.144022 11.567578 9.251576 44 H 6.045233 7.113527 9.073833 8.325101 6.128004 45 H 4.822874 5.519137 7.348666 6.698212 4.618242 46 H 5.815420 6.883758 8.458289 6.373313 4.036047 47 H 5.374424 6.967100 8.861972 7.529174 5.141314 48 H 6.704220 8.114519 9.926684 8.087035 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518984 0.000000 45 H 4.568348 7.196537 6.079197 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768276 4.400703 47 H 4.899461 6.879769 5.990691 4.923653 4.818291 48 H 3.557225 5.138039 4.550293 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819843219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000013 0.000015 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1111 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 -0.000001009 -0.000000684 2 9 -0.000000060 -0.000000167 -0.000000191 3 9 0.000000935 0.000001272 0.000000564 4 8 0.000000214 0.000000354 0.000000086 5 7 -0.000000397 0.000000346 0.000000628 6 7 -0.000000768 0.000000189 0.000000748 7 7 -0.000000840 0.000000712 0.000001028 8 7 0.000000103 -0.000000329 -0.000000433 9 7 -0.000000271 -0.000000098 0.000000146 10 6 -0.000001005 0.000000660 0.000000937 11 6 -0.000000648 0.000000414 0.000000724 12 6 -0.000000272 0.000000035 0.000000228 13 6 0.000000004 -0.000000056 0.000000025 14 6 0.000000309 -0.000000197 -0.000000445 15 6 0.000000736 -0.000000104 -0.000000541 16 6 0.000000220 -0.000000539 -0.000000422 17 6 -0.000000329 -0.000000980 -0.000000686 18 6 -0.000000103 -0.000000606 -0.000000411 19 6 -0.000000321 -0.000000161 -0.000000011 20 6 -0.000000135 -0.000000535 -0.000000258 21 6 -0.000000502 -0.000000729 -0.000000526 22 6 -0.000000614 -0.000000614 -0.000000272 23 6 -0.000000106 -0.000000359 -0.000000062 24 6 0.000000072 -0.000000021 -0.000000070 25 6 -0.000000068 -0.000000042 -0.000000195 26 6 0.000000398 0.000000295 0.000000111 27 6 0.000000525 0.000000691 0.000000296 28 6 0.000000709 0.000000914 0.000000344 29 6 0.000000677 0.000000731 0.000000300 30 6 0.000000384 0.000000380 0.000000118 31 6 0.000000283 0.000000193 -0.000000073 32 1 -0.000000965 0.000000762 0.000001236 33 1 -0.000000568 0.000000435 0.000000679 34 1 0.000000112 0.000000177 0.000000020 35 1 0.000000194 -0.000000434 -0.000000461 36 1 -0.000000375 -0.000001214 -0.000000879 37 1 -0.000000601 -0.000001080 -0.000000534 38 1 -0.000000701 -0.000000860 -0.000000271 39 1 0.000000239 0.000000257 0.000000088 40 1 0.000000289 0.000000064 -0.000000089 41 1 0.000000599 0.000000816 0.000000371 42 1 0.000000791 0.000000930 0.000000341 43 1 0.000000357 0.000000245 0.000000010 44 1 -0.000000487 -0.000000211 0.000000119 45 1 -0.000000535 -0.000000243 0.000000134 46 1 0.000000895 0.000000059 -0.000000441 47 1 0.000000893 -0.000000359 -0.000000822 48 1 0.000000908 0.000000017 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000531 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 0.000000049 Search for a local minimum. Step number 233 out of a maximum of 270 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 233 DE= -2.73D-12 DEPred=-1.95D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.30421143D-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= 2.47670436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003784 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 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2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.838509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975956 6.687832 2 9 0 -2.023072 10.801316 2.789515 3 9 0 2.366676 9.389047 -0.064356 4 8 0 1.086724 8.436988 4.451642 5 7 0 1.114477 11.198073 5.101787 6 7 0 2.091501 10.926227 5.992995 7 7 0 2.730213 12.591033 4.598068 8 7 0 -0.482874 7.381293 6.490173 9 7 0 3.758084 4.204132 11.986496 10 6 0 3.034047 11.786222 5.648961 11 6 0 1.514403 12.187875 4.279501 12 6 0 -0.113711 10.439111 5.102066 13 6 0 -0.055713 9.197586 4.168442 14 6 0 -1.347737 8.334940 4.370523 15 6 0 -1.352045 7.106944 3.450613 16 6 0 -1.466695 7.890383 5.802420 17 6 0 -2.180351 7.281623 8.048477 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978135 4.688873 11.273377 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105091 6.381582 10.065753 22 6 0 0.823494 5.805733 10.917168 23 6 0 2.016633 5.283169 10.397749 24 6 0 2.264242 5.348904 9.020071 25 6 0 1.326477 5.924125 8.176603 26 6 0 0.056268 9.652057 2.717141 27 6 0 1.174310 9.306642 1.956445 28 6 0 1.280405 9.737405 0.642400 29 6 0 0.304995 10.513591 0.034952 30 6 0 -0.814913 10.866137 0.781479 31 6 0 -0.918332 10.434432 2.093904 32 1 0 3.973751 11.838077 6.181996 33 1 0 0.894728 12.578358 3.484233 34 1 0 0.938633 8.021948 5.322106 35 1 0 -2.212219 8.961762 4.133343 36 1 0 -2.730404 7.073615 8.954851 37 1 0 -1.012246 6.804124 10.485757 38 1 0 0.637289 5.764825 11.985027 39 1 0 3.188330 4.946640 8.618767 40 1 0 1.513947 5.969548 7.109693 41 1 0 1.956502 8.704824 2.401816 42 1 0 0.423444 10.832041 -0.994592 43 1 0 -1.610085 11.470841 0.359342 44 1 0 -0.937205 11.094420 4.812071 45 1 0 -0.271810 10.114796 6.132283 46 1 0 -0.462543 6.499244 3.630763 47 1 0 -2.238543 6.494191 3.634459 48 1 0 -1.357623 7.412365 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789460 0.000000 5 N 5.432464 3.917681 5.615124 2.836732 0.000000 6 N 5.892397 5.216090 6.255410 3.095426 1.350085 7 N 7.619866 5.391444 5.667723 4.469742 2.191957 8 N 2.556675 5.269121 7.423804 2.780960 4.364281 9 N 9.351799 12.709408 13.192513 9.045842 10.163812 10 C 7.179464 5.892446 6.231679 4.054998 2.080882 11 C 6.601105 4.081217 5.237261 3.779113 1.347518 12 C 4.085589 3.020718 5.826394 2.423343 1.443769 13 C 4.035302 2.888580 4.880697 1.401383 2.498485 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718241 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226190 7.166574 2.939954 4.253721 17 C 1.715735 6.330060 9.535972 4.994585 5.905713 18 C 2.544209 6.351227 8.793632 4.094435 5.323420 19 C 8.192200 11.590942 12.288601 8.010111 9.161409 20 C 3.984201 7.639254 9.498604 4.775618 6.034153 21 C 4.702319 8.726760 10.852354 6.096176 7.023310 22 C 6.076496 9.955778 11.653987 6.985400 7.936034 23 C 6.767349 10.230072 11.244395 6.794667 7.990443 24 C 6.296806 9.323609 9.942840 5.638560 7.133560 25 C 4.981338 8.001699 9.000061 4.499699 6.108515 26 C 5.261464 2.376907 3.625450 2.355149 3.032575 27 C 6.423565 3.626473 2.347800 2.643857 3.670732 28 C 7.592380 4.081050 1.341955 4.029754 4.695446 29 C 7.833951 3.618052 2.350530 4.942725 5.176543 30 C 6.917099 2.344368 3.608288 4.794485 4.743183 31 C 5.596701 1.356071 4.067210 3.683607 3.709827 32 H 7.954270 6.967473 6.899084 4.785024 3.122804 33 H 6.805595 3.486268 4.993077 4.257192 2.137746 34 H 4.132656 4.786502 5.737790 0.975652 3.188609 35 H 2.838792 2.285959 6.226519 3.355552 4.123818 36 H 2.450924 7.239298 10.615439 6.058725 6.829374 37 H 4.426879 8.731062 11.375581 6.594124 7.267521 38 H 6.775035 10.816709 12.700921 8.005894 8.782191 39 H 7.122249 9.768117 9.788091 5.827882 7.466620 40 H 4.922786 7.383795 7.992941 3.651851 5.615046 41 H 6.564186 4.514709 2.591989 2.242774 3.770298 42 H 8.867645 4.506202 2.593014 5.986458 6.146328 43 H 7.354624 2.554323 4.508660 5.764023 5.476169 44 H 4.164290 2.314249 6.132168 3.359784 2.074627 45 H 3.481097 3.835664 6.773969 2.735912 2.038921 46 H 4.215619 4.653039 5.478079 2.613221 5.170096 47 H 3.470082 4.394506 6.577953 3.936960 5.960058 48 H 4.611223 3.475401 4.884449 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409212 6.406667 0.000000 9 N 9.158936 11.224326 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908414 0.000000 11 C 2.204736 1.319930 5.655035 11.321309 2.084721 12 C 2.427756 3.601762 3.378369 10.062859 3.467302 13 C 3.305711 4.411513 2.978561 10.030035 4.294135 14 C 4.601689 5.898795 2.479990 10.056641 5.722393 15 C 5.736606 6.932296 3.173272 10.363447 6.779837 16 C 4.681178 6.415654 1.303872 8.895480 5.954645 17 C 5.979705 8.013040 2.306442 7.761698 7.296509 18 C 5.196126 7.335225 1.378391 6.864399 6.497908 19 C 8.220288 10.347239 6.488971 1.162684 9.055913 20 C 5.585046 7.826867 2.462587 5.394848 6.797299 21 C 6.485844 8.745960 3.731878 4.832666 7.653259 22 C 7.216285 9.466092 4.877219 3.510043 8.270840 23 C 7.159020 9.356836 5.091051 2.592506 8.116392 24 C 6.348193 8.498216 4.251779 3.513082 7.307260 25 C 5.511300 7.695716 2.870737 4.835946 6.608249 26 C 4.061639 4.396072 4.436532 11.371204 4.692270 27 C 4.445001 4.492910 5.196915 11.546144 4.820956 28 C 5.540762 5.088463 6.546516 12.862524 5.686701 29 C 6.233791 5.569513 7.218165 13.948925 6.370589 30 C 5.967475 5.487216 6.696535 13.814739 6.273231 31 C 4.950138 4.922768 5.370146 12.591619 5.485167 32 H 2.100013 2.149920 6.310261 9.592489 1.081600 33 H 3.233526 2.147043 6.159784 12.272528 3.144870 34 H 3.195940 4.960900 1.948205 8.181633 4.320574 35 H 5.083251 6.149408 3.323126 10.952241 6.148006 36 H 6.845873 8.901786 3.349730 7.715262 8.146562 37 H 6.841775 9.064171 4.071615 5.636331 8.036691 38 H 8.041097 10.273490 5.836193 3.489287 9.063521 39 H 6.622172 8.649430 4.892462 3.495360 7.458112 40 H 5.113634 7.185516 2.522721 5.651199 6.186934 41 H 4.224859 4.530428 4.941351 10.740951 4.604354 42 H 7.184544 6.300245 8.291609 14.951844 7.201563 43 H 6.762869 6.169264 7.455340 14.724571 7.046098 44 H 3.255140 3.966813 4.099970 10.999735 4.117016 45 H 2.502611 4.183026 2.764901 9.243799 3.735767 46 H 5.630405 6.945450 2.992432 9.638439 6.652173 47 H 6.629851 7.923924 3.467626 10.533776 7.737184 48 H 6.094499 6.953716 4.181371 11.328568 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206088 4.787700 4.820755 3.915364 4.675143 18 C 6.660403 4.388100 4.276859 3.672043 4.348348 19 C 10.358178 8.983865 8.944989 8.925041 9.262460 20 C 7.370170 5.371393 5.292236 4.935460 5.478754 21 C 8.355628 6.411069 6.535334 6.147798 6.770607 22 C 9.234052 7.494128 7.604141 7.346406 7.885148 23 C 9.239056 7.691968 7.643399 7.547168 7.933274 24 C 8.355045 6.849498 6.613081 6.601598 6.869286 25 C 7.379518 5.649072 5.356430 5.239245 5.559543 26 C 3.316248 2.517184 1.524913 2.537656 2.999822 27 C 3.716686 3.582794 2.533334 3.623907 3.667926 28 C 4.391818 4.724888 3.809145 4.772100 4.662100 29 C 4.720391 5.084929 4.352898 5.125936 5.100761 30 C 4.405549 4.397898 3.851229 4.424036 4.641586 31 C 3.710740 3.113916 2.564685 3.126540 3.619523 32 H 3.128936 4.453167 5.221415 6.623567 7.629428 33 H 1.081168 2.865433 3.577862 4.880651 5.914853 34 H 4.332838 2.645472 1.924003 2.496189 3.096276 35 H 4.931215 2.743122 2.169646 1.093842 2.155545 36 H 8.126065 5.746094 5.880046 4.951643 5.674295 37 H 8.595717 6.557792 6.822909 6.312847 7.049852 38 H 10.069758 8.353927 8.565226 8.278073 8.865379 39 H 8.606204 7.310123 6.956992 7.078422 7.210529 40 H 6.832100 5.163026 4.640584 4.613824 4.785023 41 H 3.981557 3.819016 2.722644 3.864015 3.820953 42 H 5.553786 6.132876 5.436723 6.177140 6.065357 43 H 5.064011 5.079077 4.700319 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171982 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714995 3.515427 2.173403 1.093227 48 H 5.880572 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553805 7.385977 28 C 6.130567 8.535671 7.917332 11.890653 8.766154 29 C 6.579042 8.991060 8.560671 12.937357 9.560424 30 C 5.872800 8.217203 7.969608 12.752479 9.104711 31 C 4.530560 6.854914 6.616141 11.508980 7.774887 32 H 6.732519 7.881497 6.995818 8.833150 7.081987 33 H 5.738241 7.638314 7.222412 11.280750 8.078416 34 H 2.456341 4.208236 3.193652 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744596 2.729524 4.584515 2.162162 38 H 6.867996 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893434 7.143098 6.287792 9.791639 6.922745 42 H 7.643647 10.057948 9.637378 13.955931 10.631109 43 H 6.516696 8.774825 8.669030 13.644157 9.878810 44 H 3.395144 5.153364 5.022542 9.905018 6.144470 45 H 2.546483 3.916785 3.536380 8.150683 4.488622 46 H 2.767613 4.804080 4.193190 8.574687 5.087844 47 H 2.691683 4.484082 4.393339 9.424753 5.576532 48 H 3.436137 5.708149 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051075 7.944760 6.731763 27 C 8.715143 9.626733 9.389008 8.169851 7.082015 28 C 10.098551 11.010797 10.749376 9.508535 8.444373 29 C 10.856272 11.868251 11.733481 10.547274 9.401760 30 C 10.335029 11.446582 11.474312 10.382459 9.148600 31 C 8.979829 10.114781 10.203106 9.163141 7.898181 32 H 7.841802 8.290666 8.035528 7.286045 6.779479 33 H 9.094837 10.055945 10.113118 9.207935 8.153744 34 H 5.126631 6.019101 5.867295 4.751563 3.563627 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066402 8.697487 7.426857 6.440294 42 H 11.933866 12.934985 12.771596 11.564895 10.440973 43 H 11.062548 12.226342 12.337341 11.291445 10.024920 44 H 7.106646 8.266950 8.584614 7.808167 6.570866 45 H 5.425576 6.531680 6.839283 6.122467 4.929046 46 H 6.445984 7.431456 7.308711 6.148437 4.918945 47 H 6.776861 7.930189 8.081781 7.112775 5.802191 48 H 7.834091 8.936224 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665714 6.508000 7.280122 7.282963 33 H 3.139217 3.621661 4.036803 4.063076 3.627596 34 H 3.197134 3.610216 4.995923 5.879096 5.637520 35 H 2.761914 4.040595 4.998672 5.053845 4.100500 36 H 7.302255 8.319308 9.606206 10.030537 9.211750 37 H 8.342892 9.153841 10.523881 11.167569 10.521973 38 H 10.066870 10.649193 12.035372 12.863339 12.395635 39 H 8.171900 8.212943 9.498107 10.629508 10.606106 40 H 5.914408 6.148782 7.488469 8.494814 8.333455 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323267 3.655696 4.738551 5.443708 5.226121 47 H 4.009956 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528031 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951181 4.913306 0.000000 35 H 2.828818 7.122948 4.811884 3.496323 0.000000 36 H 7.851833 8.679545 8.565712 5.249572 5.203898 37 H 9.143913 8.289946 9.273600 5.652639 6.815314 38 H 11.048054 9.038337 10.897431 7.041302 8.943659 39 H 9.463317 7.351642 9.479829 5.038515 8.087408 40 H 7.142081 6.430466 7.563317 2.781870 5.629949 41 H 3.369128 5.308139 4.159718 3.167092 4.521332 42 H 3.390762 8.069709 4.830280 6.932728 6.061384 43 H 2.135737 8.075728 4.155193 6.558952 4.571775 44 H 2.797208 5.152398 2.705773 3.635793 2.575764 45 H 4.102274 4.582243 3.800278 2.549818 3.015035 46 H 4.249163 7.395447 6.230512 2.672557 3.062344 47 H 4.431903 8.581355 6.845220 3.908534 2.517635 48 H 3.069274 7.893228 5.738727 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757950 4.298369 4.957753 2.475318 0.000000 41 H 8.220109 8.819084 10.110482 7.368299 5.462756 42 H 11.093419 12.250867 13.935312 11.605999 9.513805 43 H 9.719747 11.166017 13.144042 11.567544 9.251543 44 H 6.045250 7.113577 9.073858 8.325033 6.127930 45 H 4.822899 5.519197 7.348696 6.698135 4.618154 46 H 5.815411 6.883755 8.458293 6.373354 4.036093 47 H 5.374405 6.967076 8.861962 7.529223 5.141370 48 H 6.704210 8.114516 9.926688 8.087063 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768274 4.400705 47 H 4.899460 6.879770 5.990692 4.923653 4.818293 48 H 3.557228 5.138038 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823765409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000011 -0.000014 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3146 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3137 1507. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000000932 -0.000000857 2 9 0.000000072 -0.000000230 -0.000000154 3 9 0.000000954 0.000001270 0.000000532 4 8 0.000000256 0.000000292 0.000000213 5 7 -0.000000743 0.000000146 0.000000446 6 7 -0.000000613 0.000000517 0.000000664 7 7 -0.000000791 0.000000685 0.000001113 8 7 0.000000034 -0.000000374 -0.000000185 9 7 -0.000000334 -0.000000087 0.000000096 10 6 -0.000000654 0.000000595 0.000001131 11 6 -0.000000659 0.000000498 0.000000786 12 6 -0.000000509 -0.000000146 0.000000118 13 6 0.000000213 0.000000212 0.000000002 14 6 0.000000243 -0.000000314 -0.000000322 15 6 0.000000792 -0.000000155 -0.000000567 16 6 -0.000000072 -0.000000422 -0.000000508 17 6 -0.000000112 -0.000000974 -0.000000734 18 6 -0.000000123 -0.000000644 -0.000000479 19 6 -0.000000283 -0.000000167 0.000000014 20 6 -0.000000185 -0.000000474 -0.000000434 21 6 -0.000000394 -0.000000766 -0.000000313 22 6 -0.000000359 -0.000000679 -0.000000279 23 6 -0.000000356 -0.000000222 -0.000000158 24 6 -0.000000035 -0.000000029 -0.000000034 25 6 0.000000165 -0.000000229 -0.000000095 26 6 0.000000213 0.000000340 0.000000077 27 6 0.000000563 0.000000703 0.000000274 28 6 0.000000721 0.000000895 0.000000406 29 6 0.000000636 0.000000776 0.000000242 30 6 0.000000430 0.000000380 0.000000056 31 6 0.000000189 0.000000142 0.000000093 32 1 -0.000000948 0.000000805 0.000001221 33 1 -0.000000573 0.000000392 0.000000700 34 1 0.000000187 0.000000161 0.000000090 35 1 0.000000146 -0.000000430 -0.000000482 36 1 -0.000000384 -0.000001257 -0.000000815 37 1 -0.000000667 -0.000000990 -0.000000509 38 1 -0.000000691 -0.000000826 -0.000000363 39 1 0.000000174 0.000000244 0.000000105 40 1 0.000000263 0.000000042 -0.000000116 41 1 0.000000585 0.000000839 0.000000354 42 1 0.000000789 0.000000928 0.000000342 43 1 0.000000342 0.000000245 0.000000002 44 1 -0.000000499 -0.000000226 0.000000069 45 1 -0.000000521 -0.000000243 0.000000060 46 1 0.000000856 0.000000069 -0.000000461 47 1 0.000000860 -0.000000378 -0.000000826 48 1 0.000000914 0.000000019 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000050 Search for a local minimum. Step number 234 out of a maximum of 270 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 234 DE= -6.82D-12 DEPred=-1.84D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.50702006D-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= 2.47670427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003843 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 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0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.896449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975980 6.687837 2 9 0 -2.023079 10.801299 2.789507 3 9 0 2.366688 9.389063 -0.064352 4 8 0 1.086733 8.437002 4.451647 5 7 0 1.114459 11.198086 5.101791 6 7 0 2.091477 10.926252 5.993009 7 7 0 2.730189 12.591059 4.598084 8 7 0 -0.482868 7.381284 6.490169 9 7 0 3.758068 4.204089 11.986487 10 6 0 3.034020 11.786253 5.648981 11 6 0 1.514385 12.187890 4.279506 12 6 0 -0.113724 10.439115 5.102061 13 6 0 -0.055710 9.197589 4.168441 14 6 0 -1.347728 8.334932 4.370519 15 6 0 -1.352021 7.106932 3.450614 16 6 0 -1.466688 7.890382 5.802417 17 6 0 -2.180338 7.281647 8.048484 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978124 4.688839 11.273369 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105058 6.381637 10.065758 22 6 0 0.823523 5.805778 10.917171 23 6 0 2.016627 5.283147 10.397743 24 6 0 2.264209 5.348826 9.020058 25 6 0 1.326450 5.924058 8.176591 26 6 0 0.056271 9.652058 2.717139 27 6 0 1.174318 9.306652 1.956446 28 6 0 1.280412 9.737413 0.642401 29 6 0 0.304997 10.513589 0.034949 30 6 0 -0.814916 10.866127 0.781473 31 6 0 -0.918334 10.434423 2.093899 32 1 0 3.973718 11.838118 6.182026 33 1 0 0.894715 12.578365 3.484231 34 1 0 0.938641 8.021958 5.322109 35 1 0 -2.212215 8.961746 4.133332 36 1 0 -2.730387 7.073648 8.954861 37 1 0 -1.012186 6.804234 10.485768 38 1 0 0.637340 5.764914 11.985036 39 1 0 3.188272 4.946509 8.618747 40 1 0 1.513897 5.969437 7.109676 41 1 0 1.956514 8.704841 2.401820 42 1 0 0.423445 10.832038 -0.994595 43 1 0 -1.610093 11.470822 0.359333 44 1 0 -0.937221 11.094418 4.812060 45 1 0 -0.271828 10.114802 6.132278 46 1 0 -0.462516 6.499239 3.630772 47 1 0 -2.238516 6.494174 3.634456 48 1 0 -1.357594 7.412350 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647759 4.245414 4.789463 0.000000 5 N 5.432435 3.917683 5.615129 2.836731 0.000000 6 N 5.892365 5.216092 6.255423 3.095428 1.350085 7 N 7.619836 5.391451 5.667735 4.469741 2.191958 8 N 2.556675 5.269122 7.423806 2.780963 4.364289 9 N 9.351796 12.709417 13.192522 9.045850 10.163843 10 C 7.179432 5.892451 6.231696 4.055000 2.080883 11 C 6.601078 4.081223 5.237266 3.779111 1.347518 12 C 4.085563 3.020715 5.826395 2.423343 1.443769 13 C 4.035292 2.888578 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718257 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226185 7.166575 2.939954 4.253716 17 C 1.715735 6.330049 9.535972 4.994580 5.905691 18 C 2.544208 6.351223 8.793633 4.094433 5.323414 19 C 8.192198 11.590950 12.288608 8.010117 9.161437 20 C 3.984200 7.639254 9.498606 4.775619 6.034158 21 C 4.702320 8.726743 10.852340 6.096157 7.023274 22 C 6.076496 9.955767 11.653976 6.985386 7.936012 23 C 6.767347 10.230078 11.244400 6.794672 7.990465 24 C 6.296803 9.323629 9.942863 5.638586 7.133624 25 C 4.981335 8.001719 9.000084 4.499729 6.108577 26 C 5.261456 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643859 3.670735 28 C 7.592376 4.081050 1.341955 4.029756 4.695451 29 C 7.833945 3.618052 2.350530 4.942727 5.176548 30 C 6.917089 2.344368 3.608288 4.794486 4.743188 31 C 5.596690 1.356071 4.067210 3.683607 3.709830 32 H 7.954236 6.967478 6.899105 4.785027 3.122805 33 H 6.805572 3.486277 4.993074 4.257188 2.137746 34 H 4.132651 4.786502 5.737792 0.975652 3.188612 35 H 2.838790 2.285956 6.226516 3.355553 4.123819 36 H 2.450926 7.239286 10.615439 6.058719 6.829347 37 H 4.426881 8.731029 11.375551 6.594088 7.267445 38 H 6.775037 10.816689 12.700900 8.005870 8.782145 39 H 7.122246 9.768151 9.788130 5.827926 7.466719 40 H 4.922781 7.383830 7.992983 3.651912 5.615151 41 H 6.564184 4.514709 2.591989 2.242777 3.770301 42 H 8.867639 4.506202 2.593014 5.986460 6.146333 43 H 7.354612 2.554323 4.508660 5.764024 5.476173 44 H 4.164265 2.314244 6.132164 3.359783 2.074628 45 H 3.481064 3.835658 6.773971 2.735913 2.038921 46 H 4.215634 4.653042 5.478085 2.613223 5.170097 47 H 3.470109 4.394506 6.577954 3.936961 5.960059 48 H 4.611238 3.475405 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409219 6.406674 0.000000 9 N 9.158972 11.224362 7.634764 0.000000 10 C 1.321493 1.358091 5.699110 9.908453 0.000000 11 C 2.204736 1.319930 5.655043 11.321340 2.084722 12 C 2.427757 3.601762 3.378378 10.062885 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294137 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173262 10.363428 6.779839 16 C 4.681172 6.415649 1.303872 8.895479 5.954639 17 C 5.979676 8.013014 2.306442 7.761695 7.296480 18 C 5.196117 7.335218 1.378391 6.864398 6.497898 19 C 8.220320 10.347269 6.488970 1.162684 9.055946 20 C 5.585050 7.826869 2.462587 5.394847 6.797301 21 C 6.485798 8.745914 3.731873 4.832666 7.653209 22 C 7.216255 9.466059 4.877215 3.510043 8.270805 23 C 7.159045 9.356858 5.091051 2.592506 8.116417 24 C 6.348270 8.498290 4.251783 3.513082 7.307341 25 C 5.511374 7.695785 2.870742 4.835945 6.608324 26 C 4.061645 4.396080 4.436534 11.371213 4.692279 27 C 4.445011 4.492918 5.196917 11.546152 4.820968 28 C 5.540774 5.088475 6.546517 12.862533 5.686716 29 C 6.233802 5.569527 7.218166 13.948934 6.370604 30 C 5.967483 5.487229 6.696536 13.814748 6.273243 31 C 4.950144 4.922778 5.370147 12.591628 5.485176 32 H 2.100013 2.149920 6.310267 9.592532 1.081600 33 H 3.233525 2.147043 6.159792 12.272557 3.144871 34 H 3.195945 4.960901 1.948208 8.181639 4.320576 35 H 5.083252 6.149411 3.323127 10.952243 6.148009 36 H 6.845838 8.901754 3.349730 7.715256 8.146525 37 H 6.841684 9.064079 4.071606 5.636332 8.036592 38 H 8.041039 10.273428 5.836188 3.489286 9.063453 39 H 6.622294 8.649550 4.892468 3.495359 7.458244 40 H 5.113761 7.185634 2.522731 5.651199 6.187063 41 H 4.224869 4.530434 4.941354 10.740959 4.604365 42 H 7.184555 6.300261 8.291610 14.951853 7.201579 43 H 6.762876 6.169278 7.455341 14.724581 7.046110 44 H 3.255140 3.966814 4.099981 10.999763 4.117017 45 H 2.502610 4.183026 2.764913 9.243828 3.735767 46 H 5.630407 6.945453 2.992419 9.638414 6.652176 47 H 6.629851 7.923927 3.467616 10.533752 7.737186 48 H 6.094501 6.953720 4.181362 11.328548 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787683 4.820748 3.915364 4.675151 18 C 6.660398 4.388098 4.276858 3.672041 4.348345 19 C 10.358205 8.983888 8.944998 8.925040 9.262442 20 C 7.370175 5.371400 5.292238 4.935458 5.478745 21 C 8.355590 6.411045 6.535317 6.147791 6.770605 22 C 9.234026 7.494114 7.604130 7.346401 7.885142 23 C 9.239078 7.691987 7.643406 7.547166 7.933258 24 C 8.355110 6.849548 6.613107 6.601601 6.869262 25 C 7.379579 5.649122 5.356458 5.239249 5.559519 26 C 3.316252 2.517183 1.524913 2.537656 2.999823 27 C 3.716690 3.582795 2.533334 3.623907 3.667927 28 C 4.391823 4.724888 3.809145 4.772100 4.662101 29 C 4.720399 5.084928 4.352898 5.125935 5.100763 30 C 4.405557 4.397896 3.851229 4.424035 4.641588 31 C 3.710747 3.113914 2.564684 3.126538 3.619525 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914856 34 H 4.332839 2.645476 1.924004 2.496189 3.096272 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126039 5.746074 5.880038 4.951644 5.674305 37 H 8.595639 6.557736 6.822874 6.312835 7.049858 38 H 10.069708 8.353897 8.565205 8.278065 8.865378 39 H 8.606306 7.310196 6.957034 7.078428 7.210498 40 H 6.832204 5.163108 4.640635 4.613832 4.784988 41 H 3.981558 3.819017 2.722644 3.864017 3.820954 42 H 5.553794 6.132875 5.436723 6.177139 6.065359 43 H 5.064021 5.079076 4.700319 5.098260 5.354079 44 H 2.736726 1.091636 2.188439 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720729 1.401893 26 C 3.865469 6.248560 5.763373 10.314061 6.775111 27 C 4.875677 7.243430 6.564562 10.553813 7.385979 28 C 6.130566 8.535668 7.917332 11.890661 8.766155 29 C 6.579040 8.991055 8.560669 12.937365 9.560425 30 C 5.872797 8.217196 7.969605 12.752487 9.104712 31 C 4.530557 6.854906 6.616138 11.508988 7.774887 32 H 6.732513 7.881465 6.995807 8.833186 7.081988 33 H 5.738240 7.638297 7.222409 11.280775 8.078421 34 H 2.456342 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744605 2.729523 4.584515 2.162161 38 H 6.867992 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893436 7.143097 6.287793 9.791646 6.922747 42 H 7.643646 10.057944 9.637376 13.955939 10.631109 43 H 6.516693 8.774817 8.669026 13.644164 9.878810 44 H 3.395142 5.153349 5.022543 9.905043 6.144480 45 H 2.546477 3.916762 3.536378 8.150710 4.488632 46 H 2.767613 4.804087 4.193184 8.574663 5.087831 47 H 2.691685 4.484098 4.393338 9.424731 5.576523 48 H 3.436137 5.708157 5.405108 10.243389 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051081 7.944783 6.731787 27 C 8.715128 9.626722 9.389013 8.169875 7.082040 28 C 10.098535 11.010786 10.749381 9.508558 8.444396 29 C 10.856256 11.868239 11.733486 10.547297 9.401782 30 C 10.335013 11.446571 11.474317 10.382480 9.148621 31 C 8.979812 10.114769 10.203111 9.163163 7.898202 32 H 7.841746 8.290625 8.035554 7.286135 6.779559 33 H 9.094805 10.055924 10.113137 9.207992 8.153799 34 H 5.126613 6.019088 5.867299 4.751588 3.563656 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269419 9.066391 8.697493 7.426882 6.440319 42 H 11.933851 12.934973 12.771601 11.564917 10.440994 43 H 11.062532 12.226331 12.337346 11.291466 10.024939 44 H 7.106627 8.266941 8.584635 7.808215 6.570913 45 H 5.425551 6.531668 6.839307 6.122523 4.929102 46 H 6.445979 7.431447 7.308689 6.148405 4.918913 47 H 6.776868 7.930190 8.081762 7.112739 5.802155 48 H 7.834088 8.936216 8.936425 7.821869 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668394 5.665729 6.508018 7.280140 7.282977 33 H 3.139218 3.621658 4.036801 4.063079 3.627602 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761913 4.040594 4.998670 5.053841 4.100496 36 H 7.302249 8.319305 9.606203 10.030532 9.211742 37 H 8.342859 9.153809 10.523849 11.167537 10.521940 38 H 10.066849 10.649172 12.035350 12.863318 12.395614 39 H 8.171939 8.212984 9.498146 10.629545 10.606142 40 H 5.914453 6.148828 7.488511 8.494852 8.333492 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323271 3.655702 4.738557 5.443714 5.226126 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528041 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437307 4.951184 4.913306 0.000000 35 H 2.828815 7.122950 4.811889 3.496324 0.000000 36 H 7.851824 8.679505 8.565691 5.249567 5.203898 37 H 9.143880 8.289838 9.273531 5.652605 6.815303 38 H 11.048033 9.038260 10.897387 7.041280 8.943654 39 H 9.463353 7.351789 9.479919 5.038555 8.087417 40 H 7.142119 6.430604 7.563409 2.781933 5.629959 41 H 3.369128 5.308153 4.159713 3.167094 4.521331 42 H 3.390762 8.069729 4.830283 6.932729 6.061381 43 H 2.135737 8.075741 4.155201 6.558953 4.571770 44 H 2.797203 5.152399 2.705775 3.635797 2.575766 45 H 4.102271 4.582243 3.800278 2.549825 3.015033 46 H 4.249167 7.395451 6.230515 2.672552 3.062344 47 H 4.431903 8.581358 6.845223 3.908532 2.517634 48 H 3.069277 7.893232 5.738731 3.764918 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110461 7.368342 5.462806 42 H 11.093414 12.250836 13.935291 11.606035 9.513841 43 H 9.719738 11.165985 13.144022 11.567579 9.251577 44 H 6.045233 7.113527 9.073833 8.325102 6.128005 45 H 4.822874 5.519136 7.348666 6.698213 4.618243 46 H 5.815420 6.883758 8.458289 6.373312 4.036046 47 H 5.374424 6.967100 8.861972 7.529173 5.141313 48 H 6.704220 8.114518 9.926684 8.087034 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518983 0.000000 45 H 4.568349 7.196537 6.079197 1.773519 0.000000 46 H 3.496671 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879769 5.990691 4.923653 4.818290 48 H 3.557225 5.138039 4.550293 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819634200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000011 0.000015 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1284 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3101 1621. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 -0.000001021 -0.000000671 2 9 -0.000000066 -0.000000164 -0.000000194 3 9 0.000000943 0.000001270 0.000000561 4 8 0.000000205 0.000000359 0.000000071 5 7 -0.000000419 0.000000324 0.000000642 6 7 -0.000000794 0.000000186 0.000000745 7 7 -0.000000812 0.000000737 0.000001040 8 7 0.000000076 -0.000000298 -0.000000514 9 7 -0.000000316 -0.000000072 0.000000110 10 6 -0.000001016 0.000000671 0.000000895 11 6 -0.000000619 0.000000396 0.000000746 12 6 -0.000000267 0.000000031 0.000000236 13 6 -0.000000012 -0.000000032 0.000000023 14 6 0.000000308 -0.000000191 -0.000000434 15 6 0.000000739 -0.000000100 -0.000000537 16 6 0.000000264 -0.000000567 -0.000000417 17 6 -0.000000384 -0.000000977 -0.000000658 18 6 -0.000000138 -0.000000571 -0.000000457 19 6 -0.000000269 -0.000000190 0.000000026 20 6 -0.000000170 -0.000000527 -0.000000230 21 6 -0.000000481 -0.000000754 -0.000000429 22 6 -0.000000594 -0.000000620 -0.000000285 23 6 -0.000000155 -0.000000339 -0.000000034 24 6 0.000000102 -0.000000043 -0.000000029 25 6 -0.000000018 -0.000000057 -0.000000241 26 6 0.000000379 0.000000295 0.000000135 27 6 0.000000519 0.000000690 0.000000303 28 6 0.000000701 0.000000927 0.000000315 29 6 0.000000663 0.000000734 0.000000311 30 6 0.000000394 0.000000372 0.000000124 31 6 0.000000302 0.000000194 -0.000000094 32 1 -0.000000968 0.000000763 0.000001235 33 1 -0.000000573 0.000000438 0.000000671 34 1 0.000000117 0.000000168 0.000000022 35 1 0.000000198 -0.000000437 -0.000000461 36 1 -0.000000377 -0.000001216 -0.000000873 37 1 -0.000000602 -0.000001077 -0.000000542 38 1 -0.000000697 -0.000000859 -0.000000301 39 1 0.000000244 0.000000257 0.000000081 40 1 0.000000289 0.000000070 -0.000000120 41 1 0.000000616 0.000000804 0.000000380 42 1 0.000000792 0.000000928 0.000000347 43 1 0.000000364 0.000000240 0.000000014 44 1 -0.000000475 -0.000000212 0.000000124 45 1 -0.000000534 -0.000000240 0.000000131 46 1 0.000000895 0.000000057 -0.000000441 47 1 0.000000891 -0.000000362 -0.000000822 48 1 0.000000908 0.000000018 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000052 Search for a local minimum. Step number 235 out of a maximum of 270 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 235 DE= 2.18D-11 DEPred=-1.90D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.74416028D-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= 2.47670436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003893 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11734 -0.00000 0.00000 -0.00001 -0.00001 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 0.00000 -0.00001 -0.00001 1.23065 D6 -0.87694 -0.00000 0.00000 -0.00001 -0.00001 -0.87695 D7 -2.97332 0.00000 0.00000 -0.00001 -0.00001 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11117 -0.00000 0.00000 -0.00000 -0.00000 3.11116 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.951540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975956 6.687832 2 9 0 -2.023072 10.801317 2.789515 3 9 0 2.366676 9.389046 -0.064356 4 8 0 1.086724 8.436987 4.451642 5 7 0 1.114477 11.198072 5.101787 6 7 0 2.091501 10.926226 5.992995 7 7 0 2.730213 12.591033 4.598068 8 7 0 -0.482874 7.381293 6.490173 9 7 0 3.758084 4.204134 11.986496 10 6 0 3.034048 11.786221 5.648961 11 6 0 1.514403 12.187875 4.279501 12 6 0 -0.113711 10.439111 5.102066 13 6 0 -0.055713 9.197586 4.168442 14 6 0 -1.347737 8.334940 4.370523 15 6 0 -1.352046 7.106944 3.450613 16 6 0 -1.466695 7.890383 5.802420 17 6 0 -2.180352 7.281622 8.048477 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978135 4.688874 11.273377 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105091 6.381581 10.065753 22 6 0 0.823494 5.805733 10.917167 23 6 0 2.016633 5.283170 10.397749 24 6 0 2.264243 5.348906 9.020071 25 6 0 1.326478 5.924126 8.176603 26 6 0 0.056268 9.652057 2.717141 27 6 0 1.174310 9.306642 1.956445 28 6 0 1.280405 9.737405 0.642400 29 6 0 0.304996 10.513591 0.034952 30 6 0 -0.814912 10.866138 0.781479 31 6 0 -0.918332 10.434433 2.093904 32 1 0 3.973751 11.838076 6.181996 33 1 0 0.894729 12.578357 3.484233 34 1 0 0.938633 8.021947 5.322106 35 1 0 -2.212220 8.961763 4.133343 36 1 0 -2.730404 7.073615 8.954851 37 1 0 -1.012247 6.804123 10.485757 38 1 0 0.637289 5.764824 11.985026 39 1 0 3.188331 4.946642 8.618767 40 1 0 1.513948 5.969549 7.109693 41 1 0 1.956502 8.704823 2.401816 42 1 0 0.423445 10.832041 -0.994592 43 1 0 -1.610084 11.470841 0.359342 44 1 0 -0.937205 11.094420 4.812072 45 1 0 -0.271810 10.114796 6.132283 46 1 0 -0.462544 6.499244 3.630762 47 1 0 -2.238544 6.494191 3.634459 48 1 0 -1.357623 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905130 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789460 0.000000 5 N 5.432464 3.917681 5.615124 2.836732 0.000000 6 N 5.892398 5.216090 6.255410 3.095426 1.350085 7 N 7.619866 5.391444 5.667722 4.469742 2.191957 8 N 2.556675 5.269121 7.423804 2.780960 4.364281 9 N 9.351799 12.709408 13.192512 9.045842 10.163811 10 C 7.179465 5.892446 6.231679 4.054998 2.080882 11 C 6.601105 4.081217 5.237261 3.779113 1.347518 12 C 4.085590 3.020719 5.826394 2.423343 1.443769 13 C 4.035302 2.888580 4.880697 1.401383 2.498485 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718241 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226190 7.166574 2.939954 4.253721 17 C 1.715735 6.330061 9.535972 4.994585 5.905714 18 C 2.544208 6.351227 8.793632 4.094435 5.323420 19 C 8.192200 11.590942 12.288600 8.010110 9.161408 20 C 3.984201 7.639254 9.498604 4.775618 6.034152 21 C 4.702319 8.726760 10.852354 6.096176 7.023310 22 C 6.076496 9.955778 11.653987 6.985400 7.936034 23 C 6.767349 10.230072 11.244394 6.794666 7.990442 24 C 6.296806 9.323608 9.942839 5.638559 7.133559 25 C 4.981338 8.001698 9.000060 4.499699 6.108514 26 C 5.261464 2.376907 3.625450 2.355149 3.032575 27 C 6.423565 3.626473 2.347800 2.643856 3.670731 28 C 7.592380 4.081050 1.341955 4.029754 4.695446 29 C 7.833952 3.618052 2.350530 4.942725 5.176543 30 C 6.917099 2.344368 3.608288 4.794485 4.743183 31 C 5.596702 1.356071 4.067210 3.683607 3.709827 32 H 7.954270 6.967473 6.899083 4.785024 3.122804 33 H 6.805595 3.486268 4.993077 4.257192 2.137746 34 H 4.132656 4.786502 5.737790 0.975652 3.188609 35 H 2.838792 2.285959 6.226519 3.355552 4.123818 36 H 2.450924 7.239299 10.615439 6.058725 6.829374 37 H 4.426879 8.731063 11.375581 6.594124 7.267522 38 H 6.775035 10.816709 12.700921 8.005894 8.782190 39 H 7.122250 9.768117 9.788089 5.827881 7.466619 40 H 4.922786 7.383795 7.992940 3.651850 5.615044 41 H 6.564186 4.514709 2.591989 2.242774 3.770297 42 H 8.867645 4.506202 2.593014 5.986458 6.146328 43 H 7.354624 2.554323 4.508660 5.764023 5.476169 44 H 4.164291 2.314249 6.132168 3.359784 2.074627 45 H 3.481098 3.835664 6.773969 2.735912 2.038921 46 H 4.215619 4.653039 5.478079 2.613221 5.170096 47 H 3.470082 4.394506 6.577953 3.936960 5.960058 48 H 4.611223 3.475401 4.884449 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409212 6.406667 0.000000 9 N 9.158935 11.224325 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908413 0.000000 11 C 2.204736 1.319930 5.655035 11.321307 2.084721 12 C 2.427756 3.601762 3.378368 10.062859 3.467302 13 C 3.305711 4.411513 2.978560 10.030034 4.294135 14 C 4.601689 5.898795 2.479990 10.056641 5.722393 15 C 5.736606 6.932296 3.173272 10.363448 6.779837 16 C 4.681178 6.415654 1.303872 8.895480 5.954645 17 C 5.979705 8.013040 2.306442 7.761698 7.296510 18 C 5.196126 7.335225 1.378391 6.864399 6.497908 19 C 8.220287 10.347237 6.488971 1.162684 9.055911 20 C 5.585046 7.826866 2.462587 5.394848 6.797298 21 C 6.485844 8.745960 3.731878 4.832666 7.653259 22 C 7.216285 9.466091 4.877219 3.510043 8.270840 23 C 7.159019 9.356835 5.091051 2.592506 8.116391 24 C 6.348191 8.498214 4.251780 3.513082 7.307258 25 C 5.511298 7.695715 2.870737 4.835946 6.608247 26 C 4.061639 4.396072 4.436532 11.371204 4.692270 27 C 4.445001 4.492909 5.196914 11.546143 4.820955 28 C 5.540762 5.088462 6.546515 12.862523 5.686700 29 C 6.233791 5.569513 7.218165 13.948924 6.370589 30 C 5.967475 5.487216 6.696535 13.814739 6.273231 31 C 4.950138 4.922768 5.370146 12.591619 5.485167 32 H 2.100013 2.149920 6.310261 9.592487 1.081600 33 H 3.233526 2.147043 6.159784 12.272526 3.144870 34 H 3.195941 4.960900 1.948205 8.181633 4.320574 35 H 5.083251 6.149408 3.323126 10.952241 6.148006 36 H 6.845873 8.901786 3.349730 7.715262 8.146562 37 H 6.841776 9.064172 4.071615 5.636331 8.036691 38 H 8.041097 10.273490 5.836193 3.489286 9.063521 39 H 6.622170 8.649428 4.892462 3.495360 7.458110 40 H 5.113632 7.185514 2.522721 5.651199 6.186932 41 H 4.224858 4.530428 4.941351 10.740950 4.604353 42 H 7.184543 6.300245 8.291609 14.951844 7.201562 43 H 6.762869 6.169264 7.455340 14.724571 7.046097 44 H 3.255140 3.966813 4.099970 10.999735 4.117016 45 H 2.502611 4.183026 2.764900 9.243798 3.735767 46 H 5.630405 6.945450 2.992433 9.638440 6.652173 47 H 6.629851 7.923924 3.467626 10.533777 7.737184 48 H 6.094499 6.953716 4.181371 11.328568 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206088 4.787701 4.820755 3.915364 4.675143 18 C 6.660403 4.388100 4.276859 3.672043 4.348348 19 C 10.358177 8.983864 8.944988 8.925041 9.262460 20 C 7.370170 5.371393 5.292235 4.935460 5.478755 21 C 8.355628 6.411069 6.535334 6.147798 6.770607 22 C 9.234051 7.494128 7.604141 7.346407 7.885148 23 C 9.239055 7.691967 7.643398 7.547168 7.933275 24 C 8.355044 6.849498 6.613081 6.601598 6.869287 25 C 7.379516 5.649071 5.356430 5.239245 5.559544 26 C 3.316248 2.517184 1.524913 2.537656 2.999821 27 C 3.716686 3.582794 2.533334 3.623907 3.667926 28 C 4.391817 4.724888 3.809145 4.772100 4.662100 29 C 4.720391 5.084929 4.352898 5.125936 5.100761 30 C 4.405548 4.397898 3.851229 4.424037 4.641586 31 C 3.710740 3.113916 2.564685 3.126540 3.619523 32 H 3.128935 4.453167 5.221415 6.623567 7.629428 33 H 1.081168 2.865433 3.577862 4.880651 5.914853 34 H 4.332838 2.645472 1.924003 2.496189 3.096276 35 H 4.931215 2.743122 2.169646 1.093842 2.155545 36 H 8.126066 5.746094 5.880046 4.951643 5.674295 37 H 8.595717 6.557792 6.822909 6.312848 7.049853 38 H 10.069758 8.353927 8.565226 8.278073 8.865380 39 H 8.606202 7.310122 6.956992 7.078422 7.210530 40 H 6.832098 5.163025 4.640583 4.613824 4.785024 41 H 3.981557 3.819016 2.722644 3.864015 3.820952 42 H 5.553785 6.132876 5.436723 6.177140 6.065357 43 H 5.064011 5.079078 4.700319 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171983 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314052 6.775110 27 C 4.875676 7.243433 6.564563 10.553805 7.385977 28 C 6.130567 8.535671 7.917332 11.890653 8.766154 29 C 6.579042 8.991060 8.560671 12.937357 9.560424 30 C 5.872800 8.217204 7.969608 12.752479 9.104711 31 C 4.530560 6.854914 6.616141 11.508980 7.774887 32 H 6.732519 7.881497 6.995818 8.833148 7.081986 33 H 5.738241 7.638314 7.222412 11.280749 8.078415 34 H 2.456341 4.208236 3.193652 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829093 2.744596 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893434 7.143097 6.287792 9.791638 6.922744 42 H 7.643647 10.057949 9.637378 13.955931 10.631108 43 H 6.516697 8.774825 8.669030 13.644156 9.878810 44 H 3.395144 5.153364 5.022542 9.905018 6.144470 45 H 2.546483 3.916785 3.536380 8.150683 4.488621 46 H 2.767613 4.804080 4.193190 8.574688 5.087845 47 H 2.691683 4.484082 4.393339 9.424754 5.576533 48 H 3.436137 5.708149 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051075 7.944759 6.731763 27 C 8.715143 9.626733 9.389007 8.169850 7.082015 28 C 10.098550 11.010797 10.749375 9.508535 8.444372 29 C 10.856272 11.868251 11.733481 10.547274 9.401760 30 C 10.335029 11.446582 11.474312 10.382458 9.148600 31 C 8.979829 10.114781 10.203106 9.163141 7.898180 32 H 7.841802 8.290665 8.035526 7.286043 6.779478 33 H 9.094837 10.055945 10.113117 9.207933 8.153743 34 H 5.126631 6.019101 5.867294 4.751562 3.563626 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697487 7.426856 6.440293 42 H 11.933866 12.934984 12.771596 11.564894 10.440973 43 H 11.062548 12.226342 12.337341 11.291445 10.024919 44 H 7.106647 8.266950 8.584613 7.808166 6.570865 45 H 5.425576 6.531680 6.839283 6.122467 4.929045 46 H 6.445984 7.431457 7.308711 6.148438 4.918945 47 H 6.776861 7.930189 8.081782 7.112776 5.802192 48 H 7.834091 8.936224 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429931 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665714 6.508000 7.280122 7.282963 33 H 3.139217 3.621661 4.036802 4.063076 3.627596 34 H 3.197134 3.610216 4.995923 5.879096 5.637519 35 H 2.761914 4.040595 4.998673 5.053845 4.100500 36 H 7.302255 8.319308 9.606206 10.030537 9.211750 37 H 8.342892 9.153841 10.523881 11.167569 10.521973 38 H 10.066870 10.649193 12.035371 12.863338 12.395635 39 H 8.171900 8.212942 9.498106 10.629507 10.606105 40 H 5.914407 6.148781 7.488468 8.494813 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137523 5.430522 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730030 5.643921 5.965032 5.411112 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528030 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951181 4.913306 0.000000 35 H 2.828818 7.122948 4.811884 3.496323 0.000000 36 H 7.851833 8.679545 8.565713 5.249572 5.203898 37 H 9.143914 8.289947 9.273601 5.652639 6.815314 38 H 11.048054 9.038337 10.897430 7.041302 8.943659 39 H 9.463316 7.351639 9.479827 5.038514 8.087408 40 H 7.142080 6.430464 7.563315 2.781869 5.629949 41 H 3.369128 5.308138 4.159718 3.167091 4.521332 42 H 3.390762 8.069709 4.830280 6.932728 6.061385 43 H 2.135737 8.075728 4.155193 6.558952 4.571775 44 H 2.797208 5.152398 2.705773 3.635793 2.575764 45 H 4.102275 4.582243 3.800278 2.549819 3.015035 46 H 4.249163 7.395447 6.230512 2.672557 3.062344 47 H 4.431903 8.581355 6.845220 3.908534 2.517635 48 H 3.069274 7.893228 5.738727 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475318 0.000000 41 H 8.220109 8.819084 10.110482 7.368297 5.462755 42 H 11.093419 12.250867 13.935311 11.605998 9.513804 43 H 9.719747 11.166018 13.144042 11.567544 9.251542 44 H 6.045251 7.113578 9.073858 8.325032 6.127929 45 H 4.822899 5.519198 7.348695 6.698134 4.618153 46 H 5.815411 6.883755 8.458294 6.373354 4.036094 47 H 5.374405 6.967077 8.861962 7.529224 5.141371 48 H 6.704210 8.114516 9.926688 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496666 6.399376 6.061008 4.768274 4.400705 47 H 4.899460 6.879770 5.990692 4.923653 4.818293 48 H 3.557228 5.138038 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823962065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000015 0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2245 1113. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 -0.000000924 -0.000000867 2 9 0.000000079 -0.000000234 -0.000000152 3 9 0.000000947 0.000001272 0.000000534 4 8 0.000000264 0.000000289 0.000000226 5 7 -0.000000721 0.000000164 0.000000433 6 7 -0.000000591 0.000000519 0.000000662 7 7 -0.000000814 0.000000660 0.000001100 8 7 0.000000055 -0.000000395 -0.000000135 9 7 -0.000000305 -0.000000104 0.000000120 10 6 -0.000000646 0.000000587 0.000001171 11 6 -0.000000682 0.000000515 0.000000773 12 6 -0.000000514 -0.000000146 0.000000112 13 6 0.000000229 0.000000196 0.000000004 14 6 0.000000238 -0.000000323 -0.000000326 15 6 0.000000792 -0.000000157 -0.000000569 16 6 -0.000000110 -0.000000396 -0.000000516 17 6 -0.000000089 -0.000000972 -0.000000751 18 6 -0.000000095 -0.000000669 -0.000000449 19 6 -0.000000322 -0.000000144 -0.000000014 20 6 -0.000000157 -0.000000484 -0.000000441 21 6 -0.000000411 -0.000000748 -0.000000379 22 6 -0.000000368 -0.000000676 -0.000000276 23 6 -0.000000319 -0.000000238 -0.000000177 24 6 -0.000000057 -0.000000014 -0.000000057 25 6 0.000000136 -0.000000222 -0.000000063 26 6 0.000000225 0.000000342 0.000000057 27 6 0.000000570 0.000000703 0.000000265 28 6 0.000000730 0.000000883 0.000000432 29 6 0.000000644 0.000000777 0.000000233 30 6 0.000000422 0.000000386 0.000000053 31 6 0.000000172 0.000000144 0.000000111 32 1 -0.000000944 0.000000805 0.000001222 33 1 -0.000000571 0.000000389 0.000000705 34 1 0.000000183 0.000000167 0.000000090 35 1 0.000000144 -0.000000428 -0.000000482 36 1 -0.000000380 -0.000001258 -0.000000820 37 1 -0.000000665 -0.000000991 -0.000000505 38 1 -0.000000696 -0.000000827 -0.000000340 39 1 0.000000170 0.000000244 0.000000109 40 1 0.000000263 0.000000038 -0.000000098 41 1 0.000000572 0.000000848 0.000000347 42 1 0.000000788 0.000000930 0.000000336 43 1 0.000000337 0.000000248 -0.000000001 44 1 -0.000000509 -0.000000225 0.000000063 45 1 -0.000000522 -0.000000245 0.000000063 46 1 0.000000855 0.000000070 -0.000000462 47 1 0.000000862 -0.000000376 -0.000000826 48 1 0.000000914 0.000000018 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000054 Search for a local minimum. Step number 236 out of a maximum of 270 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 236 DE= -1.32D-11 DEPred=-1.95D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.02876459D-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= 2.47670427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003972 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.034888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975980 6.687837 2 9 0 -2.023079 10.801299 2.789507 3 9 0 2.366688 9.389064 -0.064352 4 8 0 1.086733 8.437002 4.451647 5 7 0 1.114458 11.198086 5.101791 6 7 0 2.091477 10.926253 5.993009 7 7 0 2.730188 12.591060 4.598084 8 7 0 -0.482868 7.381284 6.490169 9 7 0 3.758068 4.204088 11.986487 10 6 0 3.034019 11.786254 5.648982 11 6 0 1.514385 12.187890 4.279506 12 6 0 -0.113724 10.439116 5.102061 13 6 0 -0.055710 9.197589 4.168441 14 6 0 -1.347728 8.334932 4.370519 15 6 0 -1.352020 7.106932 3.450614 16 6 0 -1.466687 7.890382 5.802417 17 6 0 -2.180338 7.281647 8.048484 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978123 4.688838 11.273369 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105058 6.381638 10.065758 22 6 0 0.823523 5.805779 10.917171 23 6 0 2.016627 5.283146 10.397743 24 6 0 2.264208 5.348824 9.020058 25 6 0 1.326449 5.924056 8.176591 26 6 0 0.056271 9.652058 2.717139 27 6 0 1.174318 9.306652 1.956446 28 6 0 1.280412 9.737413 0.642401 29 6 0 0.304996 10.513589 0.034949 30 6 0 -0.814916 10.866126 0.781473 31 6 0 -0.918335 10.434423 2.093899 32 1 0 3.973717 11.838119 6.182026 33 1 0 0.894714 12.578365 3.484231 34 1 0 0.938641 8.021958 5.322109 35 1 0 -2.212215 8.961746 4.133332 36 1 0 -2.730387 7.073649 8.954862 37 1 0 -1.012185 6.804236 10.485768 38 1 0 0.637341 5.764916 11.985036 39 1 0 3.188270 4.946507 8.618746 40 1 0 1.513896 5.969435 7.109675 41 1 0 1.956514 8.704842 2.401820 42 1 0 0.423445 10.832038 -0.994596 43 1 0 -1.610094 11.470822 0.359333 44 1 0 -0.937221 11.094418 4.812059 45 1 0 -0.271828 10.114802 6.132278 46 1 0 -0.462515 6.499239 3.630772 47 1 0 -2.238515 6.494173 3.634457 48 1 0 -1.357593 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905112 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647759 4.245414 4.789463 0.000000 5 N 5.432434 3.917683 5.615129 2.836731 0.000000 6 N 5.892364 5.216092 6.255423 3.095428 1.350085 7 N 7.619835 5.391451 5.667735 4.469741 2.191958 8 N 2.556676 5.269122 7.423806 2.780964 4.364290 9 N 9.351796 12.709417 13.192522 9.045850 10.163844 10 C 7.179431 5.892451 6.231696 4.055000 2.080883 11 C 6.601077 4.081223 5.237266 3.779111 1.347518 12 C 4.085563 3.020715 5.826395 2.423343 1.443769 13 C 4.035292 2.888578 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718257 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226185 7.166575 2.939954 4.253716 17 C 1.715735 6.330048 9.535972 4.994580 5.905690 18 C 2.544208 6.351222 8.793633 4.094434 5.323415 19 C 8.192198 11.590950 12.288609 8.010117 9.161438 20 C 3.984200 7.639254 9.498606 4.775619 6.034158 21 C 4.702320 8.726743 10.852340 6.096157 7.023273 22 C 6.076496 9.955767 11.653976 6.985386 7.936012 23 C 6.767347 10.230078 11.244401 6.794672 7.990466 24 C 6.296803 9.323630 9.942864 5.638587 7.133625 25 C 4.981335 8.001719 9.000084 4.499730 6.108578 26 C 5.261455 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643859 3.670736 28 C 7.592376 4.081050 1.341955 4.029756 4.695451 29 C 7.833945 3.618052 2.350530 4.942727 5.176548 30 C 6.917088 2.344368 3.608288 4.794486 4.743188 31 C 5.596689 1.356071 4.067210 3.683608 3.709830 32 H 7.954235 6.967478 6.899106 4.785027 3.122805 33 H 6.805571 3.486277 4.993074 4.257188 2.137746 34 H 4.132651 4.786502 5.737793 0.975652 3.188612 35 H 2.838790 2.285956 6.226516 3.355553 4.123819 36 H 2.450926 7.239285 10.615439 6.058719 6.829346 37 H 4.426881 8.731028 11.375551 6.594088 7.267444 38 H 6.775037 10.816688 12.700900 8.005870 8.782144 39 H 7.122246 9.768152 9.788131 5.827927 7.466721 40 H 4.922781 7.383830 7.992984 3.651913 5.615153 41 H 6.564184 4.514709 2.591989 2.242777 3.770301 42 H 8.867638 4.506202 2.593014 5.986460 6.146334 43 H 7.354612 2.554323 4.508660 5.764024 5.476173 44 H 4.164264 2.314244 6.132164 3.359783 2.074628 45 H 3.481063 3.835658 6.773971 2.735913 2.038921 46 H 4.215635 4.653042 5.478086 2.613223 5.170097 47 H 3.470110 4.394506 6.577954 3.936961 5.960059 48 H 4.611239 3.475405 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406674 0.000000 9 N 9.158974 11.224363 7.634764 0.000000 10 C 1.321493 1.358091 5.699110 9.908454 0.000000 11 C 2.204736 1.319930 5.655043 11.321342 2.084722 12 C 2.427757 3.601762 3.378379 10.062885 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294137 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173261 10.363427 6.779839 16 C 4.681172 6.415649 1.303872 8.895479 5.954639 17 C 5.979676 8.013013 2.306442 7.761695 7.296480 18 C 5.196117 7.335218 1.378391 6.864398 6.497898 19 C 8.220321 10.347271 6.488970 1.162684 9.055947 20 C 5.585050 7.826870 2.462587 5.394846 6.797301 21 C 6.485798 8.745913 3.731872 4.832666 7.653208 22 C 7.216255 9.466059 4.877215 3.510043 8.270804 23 C 7.159046 9.356859 5.091051 2.592506 8.116418 24 C 6.348272 8.498292 4.251783 3.513081 7.307343 25 C 5.511376 7.695786 2.870742 4.835945 6.608326 26 C 4.061645 4.396080 4.436535 11.371214 4.692279 27 C 4.445012 4.492918 5.196917 11.546153 4.820968 28 C 5.540774 5.088475 6.546517 12.862533 5.686716 29 C 6.233802 5.569528 7.218166 13.948934 6.370605 30 C 5.967483 5.487229 6.696536 13.814749 6.273244 31 C 4.950144 4.922778 5.370147 12.591629 5.485177 32 H 2.100013 2.149920 6.310268 9.592534 1.081600 33 H 3.233525 2.147043 6.159793 12.272558 3.144871 34 H 3.195945 4.960901 1.948208 8.181640 4.320576 35 H 5.083252 6.149411 3.323127 10.952243 6.148009 36 H 6.845837 8.901753 3.349730 7.715256 8.146525 37 H 6.841682 9.064078 4.071606 5.636332 8.036590 38 H 8.041038 10.273428 5.836187 3.489287 9.063453 39 H 6.622296 8.649552 4.892468 3.495359 7.458247 40 H 5.113764 7.185636 2.522731 5.651199 6.187066 41 H 4.224869 4.530434 4.941355 10.740960 4.604365 42 H 7.184555 6.300261 8.291610 14.951854 7.201580 43 H 6.762876 6.169278 7.455341 14.724581 7.046110 44 H 3.255140 3.966814 4.099981 10.999763 4.117017 45 H 2.502610 4.183025 2.764913 9.243829 3.735767 46 H 5.630407 6.945454 2.992418 9.638413 6.652176 47 H 6.629851 7.923927 3.467615 10.533751 7.737186 48 H 6.094501 6.953720 4.181361 11.328547 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787683 4.820748 3.915364 4.675151 18 C 6.660398 4.388098 4.276858 3.672041 4.348345 19 C 10.358206 8.983889 8.944998 8.925039 9.262441 20 C 7.370175 5.371401 5.292238 4.935458 5.478745 21 C 8.355590 6.411045 6.535317 6.147791 6.770605 22 C 9.234026 7.494115 7.604130 7.346401 7.885142 23 C 9.239078 7.691987 7.643406 7.547166 7.933258 24 C 8.355112 6.849549 6.613108 6.601601 6.869261 25 C 7.379580 5.649123 5.356458 5.239249 5.559519 26 C 3.316253 2.517183 1.524913 2.537656 2.999823 27 C 3.716690 3.582795 2.533334 3.623907 3.667927 28 C 4.391823 4.724888 3.809145 4.772100 4.662102 29 C 4.720399 5.084928 4.352898 5.125935 5.100763 30 C 4.405558 4.397896 3.851229 4.424035 4.641588 31 C 3.710748 3.113914 2.564684 3.126538 3.619525 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914857 34 H 4.332839 2.645476 1.924004 2.496189 3.096271 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126038 5.746074 5.880038 4.951644 5.674306 37 H 8.595637 6.557735 6.822874 6.312835 7.049858 38 H 10.069708 8.353897 8.565205 8.278065 8.865378 39 H 8.606308 7.310198 6.957034 7.078428 7.210497 40 H 6.832206 5.163110 4.640636 4.613832 4.784987 41 H 3.981559 3.819017 2.722645 3.864017 3.820954 42 H 5.553794 6.132875 5.436723 6.177139 6.065359 43 H 5.064021 5.079076 4.700319 5.098260 5.354079 44 H 2.736726 1.091636 2.188439 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720729 1.401893 26 C 3.865469 6.248560 5.763373 10.314061 6.775112 27 C 4.875677 7.243430 6.564562 10.553813 7.385979 28 C 6.130567 8.535668 7.917332 11.890661 8.766156 29 C 6.579040 8.991055 8.560669 12.937365 9.560425 30 C 5.872797 8.217196 7.969605 12.752487 9.104712 31 C 4.530557 6.854905 6.616138 11.508988 7.774888 32 H 6.732513 7.881465 6.995806 8.833187 7.081988 33 H 5.738240 7.638296 7.222409 11.280776 8.078421 34 H 2.456342 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829085 2.744605 2.729523 4.584515 2.162161 38 H 6.867992 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893436 7.143097 6.287793 9.791647 6.922748 42 H 7.643646 10.057944 9.637376 13.955939 10.631109 43 H 6.516693 8.774816 8.669026 13.644165 9.878810 44 H 3.395142 5.153348 5.022543 9.905044 6.144480 45 H 2.546477 3.916762 3.536378 8.150711 4.488632 46 H 2.767613 4.804087 4.193184 8.574662 5.087830 47 H 2.691685 4.484098 4.393338 9.424730 5.576523 48 H 3.436137 5.708157 5.405108 10.243389 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089724 9.051081 7.944784 6.731788 27 C 8.715128 9.626722 9.389014 8.169876 7.082041 28 C 10.098535 11.010786 10.749382 9.508559 8.444396 29 C 10.856256 11.868240 11.733487 10.547297 9.401782 30 C 10.335013 11.446571 11.474318 10.382481 9.148622 31 C 8.979812 10.114769 10.203112 9.163164 7.898203 32 H 7.841745 8.290624 8.035555 7.286137 6.779561 33 H 9.094805 10.055924 10.113138 9.207994 8.153801 34 H 5.126613 6.019088 5.867300 4.751589 3.563657 35 H 6.803730 8.074423 8.405834 7.547956 6.172329 36 H 2.933483 4.253049 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269419 9.066391 8.697494 7.426883 6.440320 42 H 11.933851 12.934973 12.771602 11.564917 10.440994 43 H 11.062532 12.226330 12.337346 11.291467 10.024940 44 H 7.106627 8.266941 8.584635 7.808216 6.570914 45 H 5.425551 6.531668 6.839307 6.122524 4.929103 46 H 6.445979 7.431446 7.308688 6.148404 4.918912 47 H 6.776868 7.930189 8.081761 7.112738 5.802154 48 H 7.834087 8.936216 8.936424 7.821869 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668394 5.665729 6.508019 7.280141 7.282977 33 H 3.139218 3.621658 4.036801 4.063079 3.627602 34 H 3.197135 3.610217 4.995925 5.879098 5.637521 35 H 2.761912 4.040593 4.998670 5.053841 4.100496 36 H 7.302249 8.319305 9.606203 10.030532 9.211742 37 H 8.342858 9.153809 10.523849 11.167537 10.521940 38 H 10.066849 10.649172 12.035350 12.863317 12.395614 39 H 8.171940 8.212985 9.498147 10.629546 10.606143 40 H 5.914454 6.148829 7.488512 8.494853 8.333493 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913798 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323271 3.655702 4.738558 5.443714 5.226127 47 H 4.009957 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528041 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437307 4.951184 4.913306 0.000000 35 H 2.828815 7.122950 4.811889 3.496325 0.000000 36 H 7.851824 8.679504 8.565691 5.249566 5.203898 37 H 9.143879 8.289837 9.273530 5.652605 6.815303 38 H 11.048033 9.038259 10.897386 7.041280 8.943654 39 H 9.463354 7.351793 9.479922 5.038556 8.087418 40 H 7.142120 6.430607 7.563411 2.781935 5.629959 41 H 3.369128 5.308153 4.159713 3.167094 4.521331 42 H 3.390762 8.069730 4.830284 6.932729 6.061381 43 H 2.135737 8.075742 4.155202 6.558953 4.571770 44 H 2.797203 5.152399 2.705775 3.635797 2.575766 45 H 4.102271 4.582243 3.800278 2.549825 3.015033 46 H 4.249168 7.395451 6.230515 2.672552 3.062344 47 H 4.431903 8.581358 6.845223 3.908532 2.517634 48 H 3.069277 7.893232 5.738731 3.764917 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220109 8.819052 10.110461 7.368343 5.462807 42 H 11.093414 12.250835 13.935290 11.606036 9.513842 43 H 9.719737 11.165984 13.144022 11.567579 9.251578 44 H 6.045232 7.113526 9.073833 8.325104 6.128006 45 H 4.822873 5.519136 7.348666 6.698215 4.618245 46 H 5.815421 6.883758 8.458288 6.373311 4.036045 47 H 5.374425 6.967100 8.861972 7.529171 5.141312 48 H 6.704220 8.114518 9.926684 8.087033 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518983 0.000000 45 H 4.568349 7.196537 6.079197 1.773519 0.000000 46 H 3.496671 6.399382 6.061014 4.768275 4.400703 47 H 4.899461 6.879769 5.990691 4.923653 4.818290 48 H 3.557224 5.138039 4.550294 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819460953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000010 0.000015 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2721 2653. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 -0.000001026 -0.000000663 2 9 -0.000000074 -0.000000161 -0.000000195 3 9 0.000000948 0.000001269 0.000000560 4 8 0.000000198 0.000000361 0.000000059 5 7 -0.000000435 0.000000310 0.000000653 6 7 -0.000000811 0.000000187 0.000000748 7 7 -0.000000795 0.000000759 0.000001052 8 7 0.000000061 -0.000000285 -0.000000541 9 7 -0.000000335 -0.000000059 0.000000094 10 6 -0.000001023 0.000000674 0.000000861 11 6 -0.000000600 0.000000382 0.000000755 12 6 -0.000000264 0.000000031 0.000000241 13 6 -0.000000022 -0.000000019 0.000000021 14 6 0.000000312 -0.000000184 -0.000000432 15 6 0.000000739 -0.000000098 -0.000000535 16 6 0.000000295 -0.000000589 -0.000000411 17 6 -0.000000395 -0.000000980 -0.000000646 18 6 -0.000000157 -0.000000553 -0.000000484 19 6 -0.000000241 -0.000000207 0.000000046 20 6 -0.000000192 -0.000000519 -0.000000229 21 6 -0.000000469 -0.000000768 -0.000000383 22 6 -0.000000587 -0.000000624 -0.000000287 23 6 -0.000000183 -0.000000328 -0.000000019 24 6 0.000000118 -0.000000053 -0.000000014 25 6 0.000000002 -0.000000061 -0.000000265 26 6 0.000000371 0.000000293 0.000000151 27 6 0.000000513 0.000000689 0.000000311 28 6 0.000000693 0.000000937 0.000000295 29 6 0.000000658 0.000000733 0.000000318 30 6 0.000000401 0.000000367 0.000000125 31 6 0.000000317 0.000000191 -0.000000107 32 1 -0.000000972 0.000000763 0.000001233 33 1 -0.000000575 0.000000441 0.000000668 34 1 0.000000119 0.000000162 0.000000022 35 1 0.000000199 -0.000000438 -0.000000462 36 1 -0.000000380 -0.000001215 -0.000000870 37 1 -0.000000604 -0.000001076 -0.000000545 38 1 -0.000000694 -0.000000859 -0.000000318 39 1 0.000000247 0.000000257 0.000000079 40 1 0.000000289 0.000000073 -0.000000132 41 1 0.000000626 0.000000796 0.000000386 42 1 0.000000792 0.000000926 0.000000353 43 1 0.000000367 0.000000238 0.000000016 44 1 -0.000000468 -0.000000211 0.000000129 45 1 -0.000000534 -0.000000237 0.000000130 46 1 0.000000897 0.000000056 -0.000000440 47 1 0.000000889 -0.000000364 -0.000000822 48 1 0.000000908 0.000000019 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000056 Search for a local minimum. Step number 237 out of a maximum of 270 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 237 DE= -1.50D-11 DEPred=-2.03D-11 R= 7.37D-01 Trust test= 7.37D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.37877743D-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= 2.47670437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004079 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 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R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 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-0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.148630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975955 6.687832 2 9 0 -2.023072 10.801317 2.789516 3 9 0 2.366676 9.389046 -0.064356 4 8 0 1.086724 8.436987 4.451641 5 7 0 1.114477 11.198072 5.101787 6 7 0 2.091502 10.926226 5.992995 7 7 0 2.730214 12.591032 4.598068 8 7 0 -0.482874 7.381293 6.490173 9 7 0 3.758085 4.204135 11.986497 10 6 0 3.034048 11.786220 5.648960 11 6 0 1.514404 12.187874 4.279501 12 6 0 -0.113711 10.439111 5.102066 13 6 0 -0.055713 9.197585 4.168442 14 6 0 -1.347738 8.334940 4.370523 15 6 0 -1.352046 7.106944 3.450612 16 6 0 -1.466696 7.890383 5.802420 17 6 0 -2.180352 7.281621 8.048477 18 6 0 -0.859632 7.036326 7.770413 19 6 0 2.978136 4.688875 11.273377 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105092 6.381580 10.065752 22 6 0 0.823494 5.805732 10.917167 23 6 0 2.016633 5.283171 10.397749 24 6 0 2.264244 5.348908 9.020071 25 6 0 1.326478 5.924128 8.176603 26 6 0 0.056268 9.652057 2.717141 27 6 0 1.174310 9.306642 1.956445 28 6 0 1.280405 9.737404 0.642400 29 6 0 0.304996 10.513591 0.034952 30 6 0 -0.814912 10.866138 0.781479 31 6 0 -0.918332 10.434433 2.093905 32 1 0 3.973752 11.838075 6.181996 33 1 0 0.894729 12.578357 3.484234 34 1 0 0.938632 8.021947 5.322105 35 1 0 -2.212220 8.961763 4.133344 36 1 0 -2.730404 7.073613 8.954851 37 1 0 -1.012248 6.804120 10.485757 38 1 0 0.637288 5.764822 11.985026 39 1 0 3.188333 4.946646 8.618767 40 1 0 1.513949 5.969552 7.109694 41 1 0 1.956501 8.704823 2.401816 42 1 0 0.423445 10.832041 -0.994592 43 1 0 -1.610084 11.470842 0.359342 44 1 0 -0.937205 11.094420 4.812072 45 1 0 -0.271810 10.114796 6.132283 46 1 0 -0.462545 6.499244 3.630762 47 1 0 -2.238545 6.494192 3.634458 48 1 0 -1.357624 7.412367 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905131 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789460 0.000000 5 N 5.432465 3.917681 5.615124 2.836732 0.000000 6 N 5.892398 5.216090 6.255409 3.095426 1.350085 7 N 7.619867 5.391444 5.667722 4.469742 2.191957 8 N 2.556675 5.269122 7.423804 2.780960 4.364281 9 N 9.351799 12.709408 13.192512 9.045841 10.163810 10 C 7.179466 5.892446 6.231678 4.054998 2.080882 11 C 6.601106 4.081217 5.237261 3.779113 1.347518 12 C 4.085591 3.020719 5.826394 2.423344 1.443769 13 C 4.035303 2.888580 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718240 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226190 7.166574 2.939954 4.253721 17 C 1.715735 6.330061 9.535972 4.994585 5.905714 18 C 2.544208 6.351228 8.793632 4.094435 5.323420 19 C 8.192200 11.590942 12.288599 8.010110 9.161407 20 C 3.984201 7.639254 9.498603 4.775618 6.034152 21 C 4.702319 8.726760 10.852354 6.096176 7.023310 22 C 6.076496 9.955779 11.653987 6.985400 7.936034 23 C 6.767349 10.230072 11.244393 6.794666 7.990441 24 C 6.296806 9.323608 9.942838 5.638558 7.133556 25 C 4.981338 8.001698 9.000059 4.499698 6.108512 26 C 5.261464 2.376907 3.625450 2.355149 3.032575 27 C 6.423565 3.626473 2.347800 2.643856 3.670731 28 C 7.592380 4.081050 1.341955 4.029754 4.695446 29 C 7.833952 3.618052 2.350530 4.942724 5.176543 30 C 6.917100 2.344368 3.608288 4.794485 4.743183 31 C 5.596702 1.356071 4.067210 3.683607 3.709827 32 H 7.954271 6.967473 6.899083 4.785024 3.122804 33 H 6.805596 3.486268 4.993077 4.257192 2.137746 34 H 4.132656 4.786502 5.737790 0.975652 3.188609 35 H 2.838792 2.285959 6.226519 3.355552 4.123818 36 H 2.450924 7.239299 10.615439 6.058725 6.829375 37 H 4.426879 8.731064 11.375581 6.594125 7.267523 38 H 6.775035 10.816710 12.700921 8.005894 8.782191 39 H 7.122250 9.768116 9.788088 5.827880 7.466616 40 H 4.922786 7.383794 7.992939 3.651849 5.615041 41 H 6.564186 4.514709 2.591989 2.242774 3.770297 42 H 8.867645 4.506202 2.593014 5.986458 6.146328 43 H 7.354625 2.554323 4.508660 5.764023 5.476169 44 H 4.164292 2.314249 6.132168 3.359784 2.074627 45 H 3.481099 3.835665 6.773969 2.735912 2.038921 46 H 4.215619 4.653039 5.478078 2.613221 5.170096 47 H 3.470081 4.394506 6.577953 3.936960 5.960058 48 H 4.611223 3.475400 4.884449 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409211 6.406667 0.000000 9 N 9.158933 11.224323 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908411 0.000000 11 C 2.204736 1.319930 5.655034 11.321306 2.084721 12 C 2.427756 3.601762 3.378368 10.062858 3.467302 13 C 3.305711 4.411513 2.978560 10.030034 4.294135 14 C 4.601689 5.898795 2.479990 10.056641 5.722393 15 C 5.736606 6.932296 3.173272 10.363448 6.779837 16 C 4.681178 6.415654 1.303872 8.895480 5.954645 17 C 5.979706 8.013041 2.306442 7.761698 7.296510 18 C 5.196126 7.335225 1.378391 6.864399 6.497908 19 C 8.220285 10.347236 6.488971 1.162684 9.055909 20 C 5.585045 7.826866 2.462587 5.394848 6.797298 21 C 6.485845 8.745960 3.731878 4.832666 7.653260 22 C 7.216285 9.466091 4.877219 3.510043 8.270840 23 C 7.159017 9.356833 5.091051 2.592506 8.116390 24 C 6.348189 8.498211 4.251779 3.513082 7.307255 25 C 5.511296 7.695712 2.870737 4.835946 6.608245 26 C 4.061638 4.396072 4.436532 11.371203 4.692270 27 C 4.445001 4.492909 5.196914 11.546142 4.820955 28 C 5.540762 5.088462 6.546515 12.862523 5.686700 29 C 6.233791 5.569513 7.218165 13.948924 6.370589 30 C 5.967475 5.487215 6.696535 13.814738 6.273230 31 C 4.950138 4.922768 5.370146 12.591619 5.485167 32 H 2.100013 2.149920 6.310261 9.592485 1.081600 33 H 3.233526 2.147043 6.159784 12.272525 3.144870 34 H 3.195940 4.960900 1.948204 8.181632 4.320574 35 H 5.083251 6.149408 3.323126 10.952241 6.148006 36 H 6.845874 8.901787 3.349730 7.715263 8.146563 37 H 6.841778 9.064174 4.071616 5.636331 8.036693 38 H 8.041098 10.273491 5.836193 3.489286 9.063522 39 H 6.622167 8.649424 4.892462 3.495360 7.458105 40 H 5.113629 7.185511 2.522721 5.651199 6.186928 41 H 4.224858 4.530428 4.941351 10.740949 4.604353 42 H 7.184543 6.300245 8.291609 14.951843 7.201562 43 H 6.762869 6.169263 7.455340 14.724571 7.046097 44 H 3.255140 3.966813 4.099970 10.999734 4.117016 45 H 2.502611 4.183026 2.764900 9.243797 3.735767 46 H 5.630405 6.945450 2.992433 9.638441 6.652173 47 H 6.629851 7.923924 3.467627 10.533778 7.737184 48 H 6.094499 6.953716 4.181371 11.328569 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892320 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206089 4.787701 4.820755 3.915364 4.675143 18 C 6.660403 4.388100 4.276859 3.672043 4.348349 19 C 10.358175 8.983863 8.944988 8.925041 9.262461 20 C 7.370169 5.371392 5.292235 4.935460 5.478755 21 C 8.355628 6.411070 6.535335 6.147798 6.770607 22 C 9.234051 7.494128 7.604142 7.346407 7.885149 23 C 9.239054 7.691966 7.643398 7.547168 7.933276 24 C 8.355042 6.849496 6.613080 6.601598 6.869288 25 C 7.379514 5.649070 5.356429 5.239245 5.559545 26 C 3.316248 2.517184 1.524913 2.537656 2.999821 27 C 3.716686 3.582794 2.533334 3.623907 3.667926 28 C 4.391817 4.724888 3.809145 4.772100 4.662100 29 C 4.720390 5.084929 4.352898 5.125936 5.100761 30 C 4.405548 4.397898 3.851229 4.424037 4.641586 31 C 3.710740 3.113916 2.564685 3.126540 3.619523 32 H 3.128935 4.453167 5.221415 6.623567 7.629428 33 H 1.081168 2.865433 3.577862 4.880651 5.914853 34 H 4.332838 2.645472 1.924003 2.496189 3.096276 35 H 4.931215 2.743122 2.169646 1.093842 2.155545 36 H 8.126066 5.746095 5.880046 4.951643 5.674295 37 H 8.595719 6.557793 6.822910 6.312848 7.049853 38 H 10.069759 8.353928 8.565226 8.278073 8.865380 39 H 8.606199 7.310120 6.956991 7.078422 7.210531 40 H 6.832095 5.163022 4.640582 4.613824 4.785025 41 H 3.981557 3.819016 2.722644 3.864015 3.820952 42 H 5.553785 6.132876 5.436723 6.177140 6.065357 43 H 5.064011 5.079078 4.700319 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171983 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802349 24 C 5.543671 4.943056 3.763991 2.454113 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314052 6.775110 27 C 4.875676 7.243433 6.564562 10.553804 7.385976 28 C 6.130567 8.535671 7.917332 11.890652 8.766153 29 C 6.579042 8.991060 8.560671 12.937356 9.560424 30 C 5.872800 8.217204 7.969608 12.752478 9.104711 31 C 4.530560 6.854914 6.616141 11.508979 7.774887 32 H 6.732519 7.881498 6.995818 8.833146 7.081986 33 H 5.738241 7.638315 7.222412 11.280747 8.078415 34 H 2.456341 4.208236 3.193652 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729524 4.584514 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893434 7.143097 6.287792 9.791638 6.922744 42 H 7.643647 10.057949 9.637378 13.955930 10.631108 43 H 6.516697 8.774826 8.669030 13.644156 9.878810 44 H 3.395144 5.153364 5.022542 9.905017 6.144469 45 H 2.546483 3.916786 3.536380 8.150682 4.488621 46 H 2.767613 4.804080 4.193190 8.574689 5.087845 47 H 2.691683 4.484082 4.393339 9.424755 5.576533 48 H 3.436137 5.708149 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051074 7.944758 6.731762 27 C 8.715143 9.626733 9.389007 8.169849 7.082014 28 C 10.098551 11.010797 10.749375 9.508534 8.444371 29 C 10.856272 11.868251 11.733480 10.547273 9.401759 30 C 10.335029 11.446583 11.474311 10.382458 9.148599 31 C 8.979829 10.114781 10.203105 9.163140 7.898180 32 H 7.841803 8.290665 8.035525 7.286040 6.779475 33 H 9.094838 10.055945 10.113116 9.207932 8.153741 34 H 5.126632 6.019101 5.867294 4.751561 3.563625 35 H 6.803735 8.074426 8.405832 7.547950 6.172322 36 H 2.933475 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697486 7.426855 6.440292 42 H 11.933866 12.934984 12.771595 11.564894 10.440972 43 H 11.062549 12.226342 12.337340 11.291444 10.024919 44 H 7.106647 8.266950 8.584612 7.808165 6.570864 45 H 5.425576 6.531680 6.839282 6.122465 4.929043 46 H 6.445985 7.431457 7.308712 6.148439 4.918946 47 H 6.776861 7.930190 8.081783 7.112778 5.802193 48 H 7.834092 8.936224 8.936442 7.821894 6.540010 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429931 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668384 5.665714 6.507999 7.280122 7.282962 33 H 3.139216 3.621661 4.036802 4.063076 3.627595 34 H 3.197134 3.610215 4.995923 5.879096 5.637519 35 H 2.761914 4.040595 4.998673 5.053845 4.100501 36 H 7.302256 8.319308 9.606206 10.030538 9.211751 37 H 8.342893 9.153841 10.523882 11.167570 10.521974 38 H 10.066870 10.649193 12.035372 12.863339 12.395635 39 H 8.171898 8.212941 9.498104 10.629506 10.606104 40 H 5.914406 6.148780 7.488467 8.494812 8.333453 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323266 3.655696 4.738550 5.443707 5.226121 47 H 4.009956 4.730029 5.643921 5.965032 5.411112 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528030 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951181 4.913306 0.000000 35 H 2.828818 7.122948 4.811884 3.496323 0.000000 36 H 7.851834 8.679546 8.565713 5.249572 5.203898 37 H 9.143915 8.289949 9.273602 5.652640 6.815314 38 H 11.048054 9.038338 10.897431 7.041302 8.943659 39 H 9.463315 7.351635 9.479824 5.038513 8.087408 40 H 7.142079 6.430460 7.563313 2.781868 5.629949 41 H 3.369128 5.308138 4.159718 3.167091 4.521332 42 H 3.390762 8.069708 4.830280 6.932727 6.061385 43 H 2.135737 8.075727 4.155192 6.558952 4.571775 44 H 2.797208 5.152398 2.705773 3.635793 2.575764 45 H 4.102275 4.582243 3.800278 2.549818 3.015035 46 H 4.249163 7.395447 6.230512 2.672558 3.062344 47 H 4.431903 8.581355 6.845220 3.908535 2.517635 48 H 3.069274 7.893228 5.738727 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475318 0.000000 41 H 8.220109 8.819084 10.110482 7.368296 5.462753 42 H 11.093419 12.250868 13.935312 11.605996 9.513803 43 H 9.719748 11.166019 13.144043 11.567542 9.251541 44 H 6.045251 7.113579 9.073859 8.325030 6.127927 45 H 4.822900 5.519199 7.348696 6.698132 4.618151 46 H 5.815411 6.883755 8.458294 6.373356 4.036095 47 H 5.374405 6.967076 8.861962 7.529225 5.141373 48 H 6.704210 8.114516 9.926688 8.087065 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496665 6.399375 6.061008 4.768274 4.400705 47 H 4.899460 6.879770 5.990692 4.923653 4.818293 48 H 3.557228 5.138038 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824170647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000016 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3152 1521. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 -0.000000920 -0.000000874 2 9 0.000000088 -0.000000238 -0.000000152 3 9 0.000000944 0.000001273 0.000000535 4 8 0.000000269 0.000000288 0.000000238 5 7 -0.000000710 0.000000173 0.000000422 6 7 -0.000000576 0.000000519 0.000000658 7 7 -0.000000826 0.000000641 0.000001089 8 7 0.000000064 -0.000000405 -0.000000115 9 7 -0.000000292 -0.000000113 0.000000130 10 6 -0.000000640 0.000000586 0.000001202 11 6 -0.000000698 0.000000529 0.000000767 12 6 -0.000000519 -0.000000149 0.000000107 13 6 0.000000240 0.000000190 0.000000006 14 6 0.000000233 -0.000000331 -0.000000325 15 6 0.000000792 -0.000000159 -0.000000570 16 6 -0.000000134 -0.000000377 -0.000000521 17 6 -0.000000084 -0.000000969 -0.000000758 18 6 -0.000000080 -0.000000682 -0.000000433 19 6 -0.000000343 -0.000000132 -0.000000029 20 6 -0.000000140 -0.000000491 -0.000000439 21 6 -0.000000419 -0.000000738 -0.000000411 22 6 -0.000000372 -0.000000673 -0.000000276 23 6 -0.000000300 -0.000000246 -0.000000189 24 6 -0.000000069 -0.000000007 -0.000000067 25 6 0.000000124 -0.000000221 -0.000000044 26 6 0.000000229 0.000000345 0.000000044 27 6 0.000000577 0.000000704 0.000000258 28 6 0.000000737 0.000000874 0.000000449 29 6 0.000000646 0.000000777 0.000000226 30 6 0.000000416 0.000000389 0.000000052 31 6 0.000000158 0.000000147 0.000000122 32 1 -0.000000940 0.000000805 0.000001223 33 1 -0.000000569 0.000000387 0.000000707 34 1 0.000000182 0.000000172 0.000000091 35 1 0.000000143 -0.000000427 -0.000000481 36 1 -0.000000378 -0.000001259 -0.000000822 37 1 -0.000000664 -0.000000991 -0.000000503 38 1 -0.000000698 -0.000000827 -0.000000328 39 1 0.000000168 0.000000244 0.000000111 40 1 0.000000262 0.000000036 -0.000000089 41 1 0.000000563 0.000000855 0.000000343 42 1 0.000000788 0.000000932 0.000000332 43 1 0.000000335 0.000000250 -0.000000003 44 1 -0.000000514 -0.000000226 0.000000059 45 1 -0.000000522 -0.000000247 0.000000063 46 1 0.000000853 0.000000071 -0.000000463 47 1 0.000000863 -0.000000375 -0.000000826 48 1 0.000000914 0.000000017 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000058 Search for a local minimum. Step number 238 out of a maximum of 270 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 238 DE= 5.09D-11 DEPred=-2.15D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.69902350D-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= 2.47670427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004173 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 -0.00000 -0.00000 2.08220 A79 2.12070 0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 0.00000 -0.00000 -0.00000 2.08423 A82 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.252919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975981 6.687838 2 9 0 -2.023079 10.801298 2.789507 3 9 0 2.366688 9.389064 -0.064352 4 8 0 1.086734 8.437003 4.451647 5 7 0 1.114458 11.198087 5.101791 6 7 0 2.091476 10.926253 5.993010 7 7 0 2.730188 12.591060 4.598084 8 7 0 -0.482868 7.381284 6.490169 9 7 0 3.758067 4.204087 11.986487 10 6 0 3.034019 11.786255 5.648982 11 6 0 1.514384 12.187891 4.279506 12 6 0 -0.113724 10.439116 5.102061 13 6 0 -0.055710 9.197589 4.168441 14 6 0 -1.347727 8.334931 4.370519 15 6 0 -1.352019 7.106931 3.450614 16 6 0 -1.466687 7.890382 5.802417 17 6 0 -2.180337 7.281648 8.048484 18 6 0 -0.859623 7.036332 7.770413 19 6 0 2.978123 4.688837 11.273369 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105057 6.381639 10.065758 22 6 0 0.823524 5.805780 10.917172 23 6 0 2.016627 5.283145 10.397743 24 6 0 2.264208 5.348822 9.020057 25 6 0 1.326449 5.924055 8.176591 26 6 0 0.056271 9.652058 2.717139 27 6 0 1.174318 9.306652 1.956446 28 6 0 1.280412 9.737413 0.642401 29 6 0 0.304996 10.513589 0.034949 30 6 0 -0.814917 10.866126 0.781473 31 6 0 -0.918335 10.434423 2.093899 32 1 0 3.973716 11.838120 6.182027 33 1 0 0.894714 12.578365 3.484231 34 1 0 0.938642 8.021958 5.322109 35 1 0 -2.212214 8.961745 4.133332 36 1 0 -2.730386 7.073650 8.954862 37 1 0 -1.012184 6.804238 10.485768 38 1 0 0.637342 5.764917 11.985036 39 1 0 3.188269 4.946504 8.618746 40 1 0 1.513895 5.969433 7.109675 41 1 0 1.956515 8.704842 2.401820 42 1 0 0.423444 10.832038 -0.994596 43 1 0 -1.610094 11.470821 0.359333 44 1 0 -0.937222 11.094418 4.812059 45 1 0 -0.271828 10.114803 6.132277 46 1 0 -0.462514 6.499239 3.630773 47 1 0 -2.238514 6.494173 3.634457 48 1 0 -1.357592 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905112 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647759 4.245414 4.789463 0.000000 5 N 5.432433 3.917683 5.615129 2.836731 0.000000 6 N 5.892363 5.216092 6.255424 3.095428 1.350085 7 N 7.619834 5.391452 5.667736 4.469740 2.191958 8 N 2.556676 5.269122 7.423806 2.780964 4.364290 9 N 9.351796 12.709418 13.192523 9.045850 10.163845 10 C 7.179430 5.892451 6.231697 4.055000 2.080883 11 C 6.601076 4.081224 5.237266 3.779111 1.347518 12 C 4.085562 3.020715 5.826395 2.423343 1.443769 13 C 4.035292 2.888578 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718258 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226184 7.166575 2.939954 4.253716 17 C 1.715735 6.330048 9.535972 4.994580 5.905690 18 C 2.544208 6.351222 8.793633 4.094434 5.323414 19 C 8.192197 11.590950 12.288609 8.010118 9.161439 20 C 3.984200 7.639254 9.498606 4.775620 6.034159 21 C 4.702320 8.726742 10.852339 6.096157 7.023273 22 C 6.076496 9.955766 11.653976 6.985386 7.936011 23 C 6.767347 10.230078 11.244401 6.794672 7.990466 24 C 6.296803 9.323630 9.942865 5.638588 7.133627 25 C 4.981335 8.001719 9.000085 4.499730 6.108580 26 C 5.261455 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643859 3.670736 28 C 7.592375 4.081050 1.341955 4.029757 4.695452 29 C 7.833944 3.618052 2.350530 4.942727 5.176548 30 C 6.917088 2.344368 3.608288 4.794486 4.743188 31 C 5.596689 1.356071 4.067210 3.683608 3.709831 32 H 7.954234 6.967478 6.899107 4.785027 3.122805 33 H 6.805571 3.486277 4.993074 4.257188 2.137746 34 H 4.132651 4.786501 5.737793 0.975652 3.188612 35 H 2.838790 2.285955 6.226516 3.355553 4.123819 36 H 2.450926 7.239285 10.615439 6.058719 6.829346 37 H 4.426881 8.731027 11.375550 6.594087 7.267443 38 H 6.775037 10.816688 12.700900 8.005869 8.782143 39 H 7.122246 9.768152 9.788133 5.827928 7.466724 40 H 4.922781 7.383831 7.992985 3.651915 5.615156 41 H 6.564184 4.514709 2.591989 2.242777 3.770301 42 H 8.867638 4.506202 2.593014 5.986460 6.146334 43 H 7.354611 2.554323 4.508660 5.764024 5.476173 44 H 4.164263 2.314243 6.132164 3.359783 2.074628 45 H 3.481062 3.835658 6.773971 2.735913 2.038921 46 H 4.215635 4.653043 5.478086 2.613223 5.170097 47 H 3.470110 4.394506 6.577954 3.936961 5.960059 48 H 4.611239 3.475406 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406674 0.000000 9 N 9.158975 11.224365 7.634764 0.000000 10 C 1.321493 1.358091 5.699110 9.908456 0.000000 11 C 2.204736 1.319930 5.655043 11.321343 2.084722 12 C 2.427757 3.601762 3.378379 10.062886 3.467303 13 C 3.305713 4.411515 2.978565 10.030045 4.294138 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173261 10.363427 6.779839 16 C 4.681171 6.415649 1.303872 8.895479 5.954639 17 C 5.979675 8.013013 2.306442 7.761694 7.296479 18 C 5.196117 7.335217 1.378391 6.864398 6.497898 19 C 8.220322 10.347272 6.488970 1.162684 9.055948 20 C 5.585051 7.826870 2.462587 5.394846 6.797301 21 C 6.485797 8.745913 3.731872 4.832666 7.653207 22 C 7.216254 9.466059 4.877215 3.510043 8.270804 23 C 7.159046 9.356860 5.091051 2.592506 8.116419 24 C 6.348275 8.498294 4.251783 3.513081 7.307346 25 C 5.511378 7.695788 2.870743 4.835945 6.608328 26 C 4.061646 4.396080 4.436535 11.371214 4.692279 27 C 4.445012 4.492919 5.196917 11.546153 4.820969 28 C 5.540774 5.088475 6.546517 12.862534 5.686717 29 C 6.233802 5.569528 7.218166 13.948935 6.370605 30 C 5.967483 5.487229 6.696536 13.814749 6.273244 31 C 4.950144 4.922778 5.370147 12.591629 5.485177 32 H 2.100013 2.149920 6.310268 9.592535 1.081600 33 H 3.233525 2.147043 6.159793 12.272559 3.144871 34 H 3.195945 4.960901 1.948208 8.181640 4.320576 35 H 5.083252 6.149411 3.323128 10.952243 6.148009 36 H 6.845837 8.901752 3.349730 7.715256 8.146524 37 H 6.841680 9.064076 4.071605 5.636332 8.036588 38 H 8.041037 10.273427 5.836187 3.489287 9.063451 39 H 6.622300 8.649555 4.892468 3.495359 7.458250 40 H 5.113767 7.185639 2.522732 5.651199 6.187069 41 H 4.224870 4.530434 4.941355 10.740960 4.604365 42 H 7.184555 6.300261 8.291610 14.951854 7.201580 43 H 6.762876 6.169278 7.455341 14.724582 7.046110 44 H 3.255140 3.966814 4.099982 10.999764 4.117017 45 H 2.502610 4.183025 2.764913 9.243830 3.735767 46 H 5.630407 6.945454 2.992418 9.638412 6.652177 47 H 6.629851 7.923927 3.467615 10.533750 7.737186 48 H 6.094501 6.953720 4.181361 11.328547 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787682 4.820748 3.915364 4.675152 18 C 6.660398 4.388098 4.276858 3.672041 4.348344 19 C 10.358207 8.983889 8.944998 8.925039 9.262441 20 C 7.370176 5.371401 5.292238 4.935458 5.478745 21 C 8.355589 6.411044 6.535317 6.147791 6.770605 22 C 9.234026 7.494114 7.604130 7.346401 7.885142 23 C 9.239079 7.691988 7.643406 7.547166 7.933257 24 C 8.355113 6.849551 6.613109 6.601601 6.869260 25 C 7.379582 5.649125 5.356459 5.239249 5.559518 26 C 3.316253 2.517183 1.524913 2.537656 2.999823 27 C 3.716690 3.582795 2.533334 3.623907 3.667928 28 C 4.391824 4.724888 3.809145 4.772100 4.662102 29 C 4.720399 5.084928 4.352898 5.125935 5.100763 30 C 4.405558 4.397896 3.851229 4.424035 4.641588 31 C 3.710748 3.113914 2.564684 3.126538 3.619525 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914857 34 H 4.332839 2.645476 1.924005 2.496189 3.096271 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126038 5.746073 5.880037 4.951644 5.674306 37 H 8.595636 6.557734 6.822873 6.312835 7.049858 38 H 10.069707 8.353896 8.565204 8.278064 8.865378 39 H 8.606311 7.310200 6.957035 7.078428 7.210496 40 H 6.832209 5.163112 4.640637 4.613832 4.784986 41 H 3.981559 3.819017 2.722645 3.864017 3.820954 42 H 5.553795 6.132875 5.436723 6.177139 6.065359 43 H 5.064021 5.079075 4.700319 5.098260 5.354079 44 H 2.736726 1.091636 2.188439 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720729 1.401893 26 C 3.865469 6.248560 5.763373 10.314061 6.775112 27 C 4.875677 7.243430 6.564563 10.553814 7.385979 28 C 6.130567 8.535668 7.917332 11.890662 8.766156 29 C 6.579040 8.991055 8.560669 12.937366 9.560425 30 C 5.872797 8.217196 7.969605 12.752488 9.104712 31 C 4.530557 6.854905 6.616138 11.508988 7.774888 32 H 6.732513 7.881464 6.995806 8.833189 7.081988 33 H 5.738240 7.638296 7.222409 11.280777 8.078422 34 H 2.456342 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829084 2.744605 2.729523 4.584515 2.162161 38 H 6.867992 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893436 7.143097 6.287793 9.791647 6.922748 42 H 7.643646 10.057944 9.637376 13.955940 10.631110 43 H 6.516692 8.774816 8.669026 13.644165 9.878810 44 H 3.395142 5.153348 5.022543 9.905045 6.144481 45 H 2.546476 3.916761 3.536378 8.150712 4.488632 46 H 2.767613 4.804087 4.193183 8.574661 5.087830 47 H 2.691685 4.484098 4.393337 9.424730 5.576522 48 H 3.436137 5.708157 5.405108 10.243388 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089724 9.051082 7.944785 6.731789 27 C 8.715127 9.626722 9.389014 8.169876 7.082041 28 C 10.098535 11.010786 10.749382 9.508560 8.444397 29 C 10.856256 11.868239 11.733487 10.547298 9.401783 30 C 10.335013 11.446571 11.474318 10.382482 9.148622 31 C 8.979812 10.114769 10.203112 9.163164 7.898203 32 H 7.841744 8.290624 8.035556 7.286139 6.779564 33 H 9.094804 10.055923 10.113139 9.207996 8.153802 34 H 5.126613 6.019088 5.867300 4.751589 3.563658 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933483 4.253050 5.274651 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269419 9.066391 8.697494 7.426884 6.440321 42 H 11.933851 12.934973 12.771602 11.564918 10.440995 43 H 11.062532 12.226330 12.337347 11.291467 10.024940 44 H 7.106626 8.266941 8.584636 7.808218 6.570916 45 H 5.425550 6.531668 6.839308 6.122526 4.929105 46 H 6.445979 7.431446 7.308687 6.148403 4.918911 47 H 6.776868 7.930189 8.081761 7.112737 5.802153 48 H 7.834087 8.936216 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668395 5.665730 6.508019 7.280141 7.282978 33 H 3.139218 3.621658 4.036801 4.063079 3.627603 34 H 3.197136 3.610218 4.995925 5.879098 5.637521 35 H 2.761912 4.040593 4.998670 5.053841 4.100496 36 H 7.302249 8.319305 9.606203 10.030532 9.211742 37 H 8.342858 9.153808 10.523848 11.167536 10.521939 38 H 10.066848 10.649172 12.035350 12.863317 12.395613 39 H 8.171941 8.212986 9.498148 10.629547 10.606144 40 H 5.914455 6.148831 7.488513 8.494854 8.333494 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970035 4.038898 45 H 3.461929 4.492440 5.717571 6.137522 5.430520 46 H 3.323272 3.655702 4.738558 5.443714 5.226127 47 H 4.009957 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528041 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437307 4.951184 4.913306 0.000000 35 H 2.828814 7.122950 4.811889 3.496325 0.000000 36 H 7.851824 8.679503 8.565690 5.249566 5.203898 37 H 9.143879 8.289834 9.273529 5.652604 6.815303 38 H 11.048032 9.038258 10.897386 7.041279 8.943654 39 H 9.463355 7.351796 9.479924 5.038557 8.087418 40 H 7.142121 6.430610 7.563413 2.781936 5.629959 41 H 3.369128 5.308154 4.159713 3.167094 4.521331 42 H 3.390762 8.069730 4.830284 6.932729 6.061380 43 H 2.135737 8.075742 4.155202 6.558953 4.571770 44 H 2.797203 5.152399 2.705775 3.635797 2.575766 45 H 4.102271 4.582243 3.800278 2.549825 3.015033 46 H 4.249168 7.395451 6.230515 2.672552 3.062344 47 H 4.431903 8.581358 6.845224 3.908532 2.517634 48 H 3.069277 7.893232 5.738731 3.764917 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220109 8.819052 10.110460 7.368344 5.462808 42 H 11.093414 12.250835 13.935290 11.606037 9.513843 43 H 9.719737 11.165983 13.144021 11.567580 9.251579 44 H 6.045232 7.113525 9.073832 8.325106 6.128008 45 H 4.822872 5.519134 7.348665 6.698217 4.618247 46 H 5.815421 6.883758 8.458288 6.373310 4.036044 47 H 5.374425 6.967101 8.861972 7.529170 5.141310 48 H 6.704220 8.114518 9.926683 8.087032 5.700429 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518983 0.000000 45 H 4.568349 7.196537 6.079197 1.773519 0.000000 46 H 3.496672 6.399383 6.061014 4.768276 4.400703 47 H 4.899461 6.879769 5.990691 4.923653 4.818290 48 H 3.557224 5.138039 4.550294 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819294792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000010 0.000016 -0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2603 2531. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2367 876. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 -0.000001030 -0.000000657 2 9 -0.000000082 -0.000000156 -0.000000195 3 9 0.000000950 0.000001268 0.000000559 4 8 0.000000193 0.000000363 0.000000048 5 7 -0.000000440 0.000000304 0.000000662 6 7 -0.000000825 0.000000186 0.000000754 7 7 -0.000000786 0.000000775 0.000001063 8 7 0.000000056 -0.000000278 -0.000000554 9 7 -0.000000344 -0.000000053 0.000000086 10 6 -0.000001029 0.000000673 0.000000833 11 6 -0.000000586 0.000000370 0.000000759 12 6 -0.000000259 0.000000035 0.000000246 13 6 -0.000000032 -0.000000016 0.000000019 14 6 0.000000317 -0.000000177 -0.000000434 15 6 0.000000739 -0.000000095 -0.000000533 16 6 0.000000311 -0.000000605 -0.000000408 17 6 -0.000000399 -0.000000983 -0.000000640 18 6 -0.000000168 -0.000000543 -0.000000494 19 6 -0.000000225 -0.000000217 0.000000058 20 6 -0.000000205 -0.000000513 -0.000000231 21 6 -0.000000465 -0.000000774 -0.000000362 22 6 -0.000000587 -0.000000625 -0.000000285 23 6 -0.000000195 -0.000000322 -0.000000010 24 6 0.000000127 -0.000000057 -0.000000008 25 6 0.000000008 -0.000000060 -0.000000279 26 6 0.000000370 0.000000289 0.000000162 27 6 0.000000506 0.000000689 0.000000317 28 6 0.000000687 0.000000944 0.000000282 29 6 0.000000657 0.000000732 0.000000323 30 6 0.000000406 0.000000365 0.000000125 31 6 0.000000329 0.000000188 -0.000000116 32 1 -0.000000976 0.000000762 0.000001231 33 1 -0.000000576 0.000000442 0.000000666 34 1 0.000000120 0.000000159 0.000000021 35 1 0.000000200 -0.000000439 -0.000000462 36 1 -0.000000381 -0.000001214 -0.000000869 37 1 -0.000000605 -0.000001076 -0.000000546 38 1 -0.000000693 -0.000000860 -0.000000326 39 1 0.000000250 0.000000257 0.000000077 40 1 0.000000289 0.000000075 -0.000000138 41 1 0.000000632 0.000000791 0.000000389 42 1 0.000000792 0.000000925 0.000000356 43 1 0.000000369 0.000000237 0.000000017 44 1 -0.000000464 -0.000000210 0.000000133 45 1 -0.000000534 -0.000000236 0.000000131 46 1 0.000000898 0.000000055 -0.000000439 47 1 0.000000889 -0.000000364 -0.000000822 48 1 0.000000908 0.000000020 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000060 Search for a local minimum. Step number 239 out of a maximum of 270 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 239 DE= -2.91D-11 DEPred=-2.25D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-6.08821758D-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= 2.47670437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004296 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.389128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975954 6.687831 2 9 0 -2.023071 10.801318 2.789516 3 9 0 2.366676 9.389045 -0.064356 4 8 0 1.086723 8.436986 4.451641 5 7 0 1.114478 11.198071 5.101787 6 7 0 2.091503 10.926225 5.992995 7 7 0 2.730215 12.591031 4.598068 8 7 0 -0.482874 7.381293 6.490173 9 7 0 3.758086 4.204137 11.986497 10 6 0 3.034049 11.786219 5.648960 11 6 0 1.514405 12.187873 4.279501 12 6 0 -0.113710 10.439110 5.102066 13 6 0 -0.055713 9.197585 4.168442 14 6 0 -1.347738 8.334940 4.370523 15 6 0 -1.352047 7.106945 3.450612 16 6 0 -1.466696 7.890383 5.802420 17 6 0 -2.180352 7.281621 8.048477 18 6 0 -0.859633 7.036325 7.770413 19 6 0 2.978136 4.688877 11.273377 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105093 6.381578 10.065752 22 6 0 0.823493 5.805731 10.917167 23 6 0 2.016634 5.283171 10.397749 24 6 0 2.264245 5.348910 9.020072 25 6 0 1.326479 5.924130 8.176603 26 6 0 0.056267 9.652057 2.717141 27 6 0 1.174309 9.306641 1.956445 28 6 0 1.280404 9.737404 0.642400 29 6 0 0.304996 10.513591 0.034952 30 6 0 -0.814912 10.866138 0.781479 31 6 0 -0.918332 10.434433 2.093905 32 1 0 3.973753 11.838073 6.181995 33 1 0 0.894730 12.578357 3.484234 34 1 0 0.938632 8.021947 5.322105 35 1 0 -2.212220 8.961764 4.133344 36 1 0 -2.730405 7.073612 8.954850 37 1 0 -1.012250 6.804117 10.485757 38 1 0 0.637287 5.764820 11.985026 39 1 0 3.188335 4.946650 8.618768 40 1 0 1.513950 5.969555 7.109694 41 1 0 1.956501 8.704822 2.401816 42 1 0 0.423445 10.832041 -0.994592 43 1 0 -1.610084 11.470843 0.359343 44 1 0 -0.937204 11.094420 4.812072 45 1 0 -0.271809 10.114796 6.132283 46 1 0 -0.462546 6.499244 3.630761 47 1 0 -2.238546 6.494193 3.634458 48 1 0 -1.357625 7.412367 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905131 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789460 0.000000 5 N 5.432466 3.917681 5.615124 2.836732 0.000000 6 N 5.892399 5.216090 6.255409 3.095426 1.350085 7 N 7.619868 5.391444 5.667722 4.469742 2.191957 8 N 2.556675 5.269122 7.423803 2.780960 4.364280 9 N 9.351799 12.709407 13.192511 9.045841 10.163808 10 C 7.179467 5.892446 6.231678 4.054998 2.080882 11 C 6.601107 4.081217 5.237261 3.779113 1.347518 12 C 4.085591 3.020719 5.826394 2.423344 1.443769 13 C 4.035303 2.888580 4.880697 1.401383 2.498484 14 C 2.846616 3.006439 5.880150 2.437949 3.846397 15 C 3.718240 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226191 7.166574 2.939953 4.253721 17 C 1.715735 6.330061 9.535972 4.994585 5.905715 18 C 2.544208 6.351228 8.793632 4.094435 5.323420 19 C 8.192200 11.590941 12.288599 8.010109 9.161406 20 C 3.984201 7.639254 9.498603 4.775618 6.034151 21 C 4.702319 8.726761 10.852354 6.096177 7.023311 22 C 6.076496 9.955779 11.653987 6.985401 7.936035 23 C 6.767349 10.230072 11.244393 6.794666 7.990440 24 C 6.296806 9.323607 9.942837 5.638557 7.133554 25 C 4.981338 8.001697 9.000059 4.499697 6.108510 26 C 5.261464 2.376907 3.625450 2.355149 3.032574 27 C 6.423565 3.626473 2.347800 2.643856 3.670731 28 C 7.592380 4.081050 1.341955 4.029754 4.695446 29 C 7.833952 3.618052 2.350530 4.942724 5.176542 30 C 6.917100 2.344368 3.608288 4.794485 4.743183 31 C 5.596703 1.356071 4.067210 3.683607 3.709827 32 H 7.954272 6.967473 6.899082 4.785024 3.122804 33 H 6.805597 3.486268 4.993077 4.257192 2.137746 34 H 4.132656 4.786502 5.737790 0.975652 3.188609 35 H 2.838793 2.285959 6.226519 3.355552 4.123818 36 H 2.450924 7.239300 10.615439 6.058725 6.829376 37 H 4.426879 8.731065 11.375582 6.594126 7.267525 38 H 6.775035 10.816710 12.700921 8.005895 8.782192 39 H 7.122250 9.768115 9.788087 5.827878 7.466612 40 H 4.922786 7.383793 7.992937 3.651847 5.615038 41 H 6.564186 4.514709 2.591989 2.242773 3.770297 42 H 8.867646 4.506202 2.593014 5.986458 6.146328 43 H 7.354625 2.554323 4.508660 5.764023 5.476169 44 H 4.164293 2.314250 6.132168 3.359784 2.074627 45 H 3.481100 3.835665 6.773969 2.735912 2.038921 46 H 4.215618 4.653039 5.478078 2.613221 5.170096 47 H 3.470080 4.394506 6.577953 3.936960 5.960058 48 H 4.611222 3.475400 4.884449 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409211 6.406666 0.000000 9 N 9.158931 11.224321 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908409 0.000000 11 C 2.204736 1.319930 5.655034 11.321305 2.084721 12 C 2.427756 3.601762 3.378368 10.062857 3.467302 13 C 3.305711 4.411513 2.978560 10.030034 4.294134 14 C 4.601689 5.898795 2.479990 10.056641 5.722393 15 C 5.736606 6.932296 3.173273 10.363449 6.779836 16 C 4.681178 6.415654 1.303872 8.895480 5.954645 17 C 5.979707 8.013041 2.306442 7.761698 7.296511 18 C 5.196126 7.335225 1.378391 6.864399 6.497908 19 C 8.220284 10.347234 6.488971 1.162684 9.055908 20 C 5.585045 7.826865 2.462587 5.394848 6.797297 21 C 6.485846 8.745962 3.731878 4.832666 7.653261 22 C 7.216285 9.466092 4.877219 3.510043 8.270841 23 C 7.159016 9.356832 5.091051 2.592506 8.116389 24 C 6.348186 8.498209 4.251779 3.513082 7.307252 25 C 5.511293 7.695710 2.870737 4.835946 6.608242 26 C 4.061638 4.396072 4.436532 11.371203 4.692269 27 C 4.445001 4.492909 5.196914 11.546142 4.820955 28 C 5.540761 5.088462 6.546515 12.862522 5.686699 29 C 6.233791 5.569512 7.218165 13.948923 6.370588 30 C 5.967474 5.487215 6.696535 13.814738 6.273230 31 C 4.950138 4.922767 5.370146 12.591618 5.485167 32 H 2.100013 2.149920 6.310260 9.592483 1.081600 33 H 3.233526 2.147043 6.159784 12.272524 3.144870 34 H 3.195940 4.960900 1.948204 8.181632 4.320573 35 H 5.083251 6.149408 3.323126 10.952241 6.148006 36 H 6.845875 8.901788 3.349730 7.715263 8.146564 37 H 6.841780 9.064176 4.071616 5.636331 8.036696 38 H 8.041099 10.273493 5.836193 3.489286 9.063523 39 H 6.622162 8.649420 4.892461 3.495360 7.458101 40 H 5.113624 7.185507 2.522721 5.651199 6.186924 41 H 4.224858 4.530428 4.941351 10.740949 4.604352 42 H 7.184543 6.300244 8.291609 14.951843 7.201561 43 H 6.762868 6.169263 7.455340 14.724570 7.046097 44 H 3.255140 3.966813 4.099969 10.999732 4.117016 45 H 2.502611 4.183026 2.764900 9.243796 3.735767 46 H 5.630405 6.945449 2.992434 9.638442 6.652173 47 H 6.629851 7.923924 3.467627 10.533779 7.737184 48 H 6.094499 6.953715 4.181372 11.328570 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800546 2.546667 1.566627 0.000000 15 C 5.892320 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523793 1.504031 2.481515 17 C 7.206090 4.787702 4.820756 3.915364 4.675143 18 C 6.660403 4.388100 4.276859 3.672043 4.348349 19 C 10.358174 8.983862 8.944988 8.925042 9.262462 20 C 7.370169 5.371392 5.292235 4.935460 5.478756 21 C 8.355629 6.411070 6.535335 6.147798 6.770608 22 C 9.234052 7.494128 7.604142 7.346407 7.885149 23 C 9.239053 7.691965 7.643398 7.547168 7.933276 24 C 8.355039 6.849494 6.613079 6.601598 6.869289 25 C 7.379512 5.649068 5.356428 5.239245 5.559545 26 C 3.316247 2.517184 1.524913 2.537656 2.999821 27 C 3.716686 3.582794 2.533334 3.623907 3.667926 28 C 4.391817 4.724888 3.809145 4.772100 4.662100 29 C 4.720390 5.084929 4.352898 5.125936 5.100761 30 C 4.405548 4.397898 3.851229 4.424037 4.641586 31 C 3.710740 3.113916 2.564685 3.126540 3.619523 32 H 3.128935 4.453167 5.221415 6.623567 7.629428 33 H 1.081168 2.865433 3.577862 4.880651 5.914853 34 H 4.332838 2.645472 1.924003 2.496189 3.096276 35 H 4.931215 2.743122 2.169646 1.093842 2.155545 36 H 8.126067 5.746095 5.880046 4.951643 5.674294 37 H 8.595721 6.557795 6.822911 6.312848 7.049853 38 H 10.069760 8.353929 8.565227 8.278073 8.865380 39 H 8.606195 7.310117 6.956989 7.078422 7.210532 40 H 6.832092 5.163020 4.640580 4.613823 4.785026 41 H 3.981557 3.819016 2.722644 3.864015 3.820952 42 H 5.553785 6.132876 5.436723 6.177140 6.065357 43 H 5.064010 5.079078 4.700319 5.098262 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178221 2.725675 4.171983 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802349 24 C 5.543671 4.943057 3.763991 2.454113 2.424421 25 C 4.159895 3.762588 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314052 6.775110 27 C 4.875676 7.243433 6.564562 10.553804 7.385976 28 C 6.130567 8.535671 7.917332 11.890652 8.766153 29 C 6.579042 8.991060 8.560671 12.937356 9.560424 30 C 5.872800 8.217204 7.969608 12.752478 9.104711 31 C 4.530560 6.854915 6.616141 11.508979 7.774887 32 H 6.732519 7.881499 6.995818 8.833144 7.081985 33 H 5.738241 7.638315 7.222412 11.280746 8.078414 34 H 2.456341 4.208236 3.193652 7.119450 3.801505 35 H 2.118839 4.260536 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729525 4.584514 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893434 7.143097 6.287792 9.791637 6.922744 42 H 7.643648 10.057949 9.637378 13.955930 10.631108 43 H 6.516697 8.774826 8.669030 13.644155 9.878810 44 H 3.395144 5.153365 5.022542 9.905016 6.144469 45 H 2.546483 3.916787 3.536380 8.150681 4.488620 46 H 2.767613 4.804080 4.193191 8.574690 5.087846 47 H 2.691683 4.484082 4.393339 9.424756 5.576534 48 H 3.436137 5.708149 5.405112 10.243410 6.527932 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051074 7.944757 6.731761 27 C 8.715144 9.626733 9.389006 8.169848 7.082013 28 C 10.098551 11.010797 10.749375 9.508533 8.444371 29 C 10.856272 11.868251 11.733480 10.547272 9.401758 30 C 10.335030 11.446583 11.474311 10.382457 9.148599 31 C 8.979830 10.114781 10.203105 9.163139 7.898179 32 H 7.841804 8.290666 8.035523 7.286037 6.779472 33 H 9.094839 10.055945 10.113115 9.207929 8.153740 34 H 5.126632 6.019102 5.867294 4.751560 3.563624 35 H 6.803735 8.074426 8.405832 7.547950 6.172322 36 H 2.933475 4.253046 5.274658 5.284446 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066402 8.697486 7.426854 6.440291 42 H 11.933867 12.934985 12.771595 11.564893 10.440971 43 H 11.062549 12.226342 12.337340 11.291444 10.024918 44 H 7.106647 8.266950 8.584611 7.808163 6.570862 45 H 5.425577 6.531680 6.839281 6.122463 4.929041 46 H 6.445985 7.431458 7.308713 6.148440 4.918948 47 H 6.776861 7.930190 8.081784 7.112779 5.802194 48 H 7.834092 8.936225 8.936443 7.821895 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429931 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668383 5.665713 6.507999 7.280121 7.282962 33 H 3.139216 3.621661 4.036802 4.063076 3.627595 34 H 3.197134 3.610215 4.995922 5.879096 5.637519 35 H 2.761914 4.040595 4.998673 5.053846 4.100501 36 H 7.302256 8.319308 9.606206 10.030538 9.211751 37 H 8.342894 9.153842 10.523882 11.167571 10.521975 38 H 10.066871 10.649194 12.035372 12.863339 12.395636 39 H 8.171897 8.212939 9.498103 10.629504 10.606103 40 H 5.914405 6.148778 7.488466 8.494810 8.333452 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323266 3.655695 4.738550 5.443707 5.226120 47 H 4.009956 4.730029 5.643921 5.965032 5.411112 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528030 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951181 4.913306 0.000000 35 H 2.828819 7.122948 4.811884 3.496323 0.000000 36 H 7.851834 8.679548 8.565714 5.249572 5.203898 37 H 9.143916 8.289952 9.273604 5.652640 6.815315 38 H 11.048055 9.038340 10.897432 7.041302 8.943660 39 H 9.463314 7.351630 9.479821 5.038511 8.087407 40 H 7.142078 6.430456 7.563310 2.781865 5.629948 41 H 3.369128 5.308137 4.159718 3.167091 4.521332 42 H 3.390762 8.069708 4.830280 6.932727 6.061385 43 H 2.135737 8.075727 4.155192 6.558952 4.571775 44 H 2.797208 5.152398 2.705773 3.635793 2.575764 45 H 4.102275 4.582243 3.800278 2.549818 3.015035 46 H 4.249162 7.395447 6.230512 2.672558 3.062344 47 H 4.431903 8.581355 6.845220 3.908535 2.517635 48 H 3.069274 7.893227 5.738727 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475318 0.000000 41 H 8.220109 8.819085 10.110482 7.368294 5.462751 42 H 11.093419 12.250869 13.935312 11.605995 9.513801 43 H 9.719748 11.166020 13.144043 11.567541 9.251540 44 H 6.045252 7.113580 9.073859 8.325027 6.127925 45 H 4.822901 5.519201 7.348697 6.698129 4.618148 46 H 5.815411 6.883755 8.458294 6.373357 4.036097 47 H 5.374404 6.967076 8.861962 7.529227 5.141375 48 H 6.704209 8.114516 9.926688 8.087066 5.700463 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496665 6.399375 6.061008 4.768274 4.400705 47 H 4.899460 6.879770 5.990692 4.923653 4.818293 48 H 3.557228 5.138038 4.550289 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824375480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000017 0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3529 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3054 2482. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000000917 -0.000000880 2 9 0.000000095 -0.000000242 -0.000000151 3 9 0.000000943 0.000001273 0.000000535 4 8 0.000000274 0.000000285 0.000000248 5 7 -0.000000709 0.000000177 0.000000413 6 7 -0.000000564 0.000000522 0.000000652 7 7 -0.000000832 0.000000627 0.000001080 8 7 0.000000067 -0.000000411 -0.000000103 9 7 -0.000000285 -0.000000118 0.000000136 10 6 -0.000000633 0.000000587 0.000001227 11 6 -0.000000710 0.000000539 0.000000765 12 6 -0.000000525 -0.000000154 0.000000103 13 6 0.000000250 0.000000190 0.000000008 14 6 0.000000229 -0.000000338 -0.000000323 15 6 0.000000793 -0.000000162 -0.000000572 16 6 -0.000000149 -0.000000363 -0.000000523 17 6 -0.000000080 -0.000000968 -0.000000763 18 6 -0.000000071 -0.000000688 -0.000000427 19 6 -0.000000355 -0.000000124 -0.000000038 20 6 -0.000000131 -0.000000495 -0.000000437 21 6 -0.000000421 -0.000000733 -0.000000426 22 6 -0.000000370 -0.000000672 -0.000000278 23 6 -0.000000293 -0.000000249 -0.000000196 24 6 -0.000000077 -0.000000004 -0.000000072 25 6 0.000000121 -0.000000223 -0.000000033 26 6 0.000000227 0.000000348 0.000000035 27 6 0.000000583 0.000000704 0.000000252 28 6 0.000000742 0.000000869 0.000000460 29 6 0.000000647 0.000000779 0.000000222 30 6 0.000000413 0.000000391 0.000000051 31 6 0.000000147 0.000000150 0.000000131 32 1 -0.000000937 0.000000806 0.000001224 33 1 -0.000000568 0.000000385 0.000000709 34 1 0.000000182 0.000000175 0.000000092 35 1 0.000000142 -0.000000426 -0.000000482 36 1 -0.000000377 -0.000001260 -0.000000822 37 1 -0.000000663 -0.000000991 -0.000000502 38 1 -0.000000699 -0.000000826 -0.000000322 39 1 0.000000166 0.000000244 0.000000113 40 1 0.000000262 0.000000035 -0.000000084 41 1 0.000000558 0.000000859 0.000000340 42 1 0.000000788 0.000000933 0.000000329 43 1 0.000000333 0.000000250 -0.000000003 44 1 -0.000000517 -0.000000227 0.000000055 45 1 -0.000000522 -0.000000249 0.000000061 46 1 0.000000852 0.000000072 -0.000000464 47 1 0.000000863 -0.000000374 -0.000000826 48 1 0.000000914 0.000000016 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000062 Search for a local minimum. Step number 240 out of a maximum of 270 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 240 DE= -7.73D-12 DEPred=-2.39D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.43774260D-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= 2.47670426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004398 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 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0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.507778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975982 6.687838 2 9 0 -2.023080 10.801298 2.789507 3 9 0 2.366688 9.389065 -0.064352 4 8 0 1.086734 8.437003 4.451648 5 7 0 1.114458 11.198087 5.101791 6 7 0 2.091476 10.926254 5.993010 7 7 0 2.730187 12.591061 4.598085 8 7 0 -0.482868 7.381284 6.490169 9 7 0 3.758067 4.204085 11.986487 10 6 0 3.034018 11.786256 5.648983 11 6 0 1.514384 12.187891 4.279506 12 6 0 -0.113724 10.439116 5.102061 13 6 0 -0.055709 9.197589 4.168441 14 6 0 -1.347727 8.334931 4.370519 15 6 0 -1.352019 7.106931 3.450614 16 6 0 -1.466687 7.890382 5.802417 17 6 0 -2.180337 7.281649 8.048484 18 6 0 -0.859623 7.036333 7.770413 19 6 0 2.978123 4.688836 11.273369 20 6 0 0.127342 6.443665 8.683989 21 6 0 -0.105056 6.381640 10.065758 22 6 0 0.823524 5.805781 10.917172 23 6 0 2.016627 5.283145 10.397743 24 6 0 2.264207 5.348820 9.020057 25 6 0 1.326448 5.924053 8.176591 26 6 0 0.056271 9.652058 2.717139 27 6 0 1.174318 9.306653 1.956446 28 6 0 1.280412 9.737414 0.642401 29 6 0 0.304996 10.513589 0.034949 30 6 0 -0.814917 10.866126 0.781473 31 6 0 -0.918335 10.434423 2.093899 32 1 0 3.973715 11.838122 6.182028 33 1 0 0.894714 12.578365 3.484230 34 1 0 0.938642 8.021959 5.322110 35 1 0 -2.212214 8.961745 4.133332 36 1 0 -2.730386 7.073651 8.954862 37 1 0 -1.012182 6.804241 10.485768 38 1 0 0.637343 5.764920 11.985037 39 1 0 3.188267 4.946500 8.618746 40 1 0 1.513894 5.969430 7.109675 41 1 0 1.956515 8.704843 2.401820 42 1 0 0.423444 10.832037 -0.994596 43 1 0 -1.610094 11.470821 0.359332 44 1 0 -0.937222 11.094418 4.812058 45 1 0 -0.271829 10.114803 6.132277 46 1 0 -0.462513 6.499239 3.630773 47 1 0 -2.238514 6.494172 3.634457 48 1 0 -1.357591 7.412348 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905111 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647759 4.245414 4.789464 0.000000 5 N 5.432432 3.917683 5.615130 2.836730 0.000000 6 N 5.892362 5.216092 6.255424 3.095428 1.350085 7 N 7.619833 5.391452 5.667736 4.469740 2.191958 8 N 2.556676 5.269122 7.423806 2.780964 4.364290 9 N 9.351796 12.709418 13.192523 9.045851 10.163846 10 C 7.179429 5.892451 6.231698 4.055000 2.080883 11 C 6.601076 4.081224 5.237266 3.779111 1.347518 12 C 4.085561 3.020715 5.826395 2.423343 1.443769 13 C 4.035292 2.888578 4.880698 1.401383 2.498485 14 C 2.846617 3.006437 5.880150 2.437950 3.846398 15 C 3.718258 3.812575 5.602848 2.952740 5.054448 16 C 1.739512 4.226184 7.166575 2.939954 4.253716 17 C 1.715735 6.330047 9.535972 4.994580 5.905689 18 C 2.544208 6.351222 8.793633 4.094434 5.323414 19 C 8.192197 11.590950 12.288610 8.010118 9.161440 20 C 3.984200 7.639254 9.498607 4.775620 6.034159 21 C 4.702320 8.726742 10.852339 6.096156 7.023272 22 C 6.076496 9.955766 11.653976 6.985386 7.936011 23 C 6.767347 10.230078 11.244401 6.794673 7.990467 24 C 6.296803 9.323631 9.942865 5.638589 7.133629 25 C 4.981335 8.001720 9.000086 4.499731 6.108582 26 C 5.261455 2.376907 3.625450 2.355150 3.032578 27 C 6.423561 3.626473 2.347800 2.643859 3.670736 28 C 7.592375 4.081050 1.341955 4.029757 4.695452 29 C 7.833944 3.618052 2.350530 4.942727 5.176548 30 C 6.917088 2.344368 3.608288 4.794486 4.743188 31 C 5.596689 1.356071 4.067210 3.683608 3.709831 32 H 7.954233 6.967478 6.899107 4.785027 3.122805 33 H 6.805570 3.486278 4.993074 4.257188 2.137746 34 H 4.132651 4.786501 5.737793 0.975652 3.188612 35 H 2.838790 2.285955 6.226516 3.355553 4.123819 36 H 2.450926 7.239284 10.615439 6.058719 6.829345 37 H 4.426881 8.731026 11.375549 6.594086 7.267441 38 H 6.775037 10.816687 12.700899 8.005869 8.782142 39 H 7.122246 9.768153 9.788134 5.827929 7.466726 40 H 4.922780 7.383832 7.992986 3.651916 5.615159 41 H 6.564184 4.514709 2.591989 2.242777 3.770301 42 H 8.867638 4.506202 2.593014 5.986461 6.146334 43 H 7.354611 2.554323 4.508660 5.764024 5.476174 44 H 4.164262 2.314243 6.132164 3.359783 2.074628 45 H 3.481061 3.835657 6.773971 2.735913 2.038921 46 H 4.215635 4.653043 5.478086 2.613223 5.170097 47 H 3.470111 4.394506 6.577954 3.936961 5.960059 48 H 4.611239 3.475406 4.884447 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409220 6.406675 0.000000 9 N 9.158976 11.224366 7.634764 0.000000 10 C 1.321493 1.358091 5.699110 9.908457 0.000000 11 C 2.204736 1.319930 5.655043 11.321344 2.084722 12 C 2.427757 3.601762 3.378379 10.062887 3.467303 13 C 3.305713 4.411515 2.978565 10.030046 4.294138 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932299 3.173261 10.363426 6.779839 16 C 4.681171 6.415649 1.303872 8.895479 5.954639 17 C 5.979674 8.013012 2.306442 7.761694 7.296478 18 C 5.196117 7.335217 1.378391 6.864398 6.497898 19 C 8.220323 10.347273 6.488970 1.162684 9.055949 20 C 5.585051 7.826870 2.462587 5.394846 6.797302 21 C 6.485796 8.745911 3.731872 4.832666 7.653206 22 C 7.216254 9.466058 4.877215 3.510043 8.270803 23 C 7.159047 9.356861 5.091051 2.592506 8.116420 24 C 6.348277 8.498296 4.251783 3.513081 7.307348 25 C 5.511380 7.695790 2.870743 4.835945 6.608330 26 C 4.061646 4.396080 4.436535 11.371214 4.692280 27 C 4.445012 4.492919 5.196917 11.546154 4.820969 28 C 5.540775 5.088476 6.546517 12.862534 5.686717 29 C 6.233803 5.569529 7.218166 13.948935 6.370606 30 C 5.967483 5.487230 6.696536 13.814750 6.273244 31 C 4.950144 4.922779 5.370147 12.591629 5.485177 32 H 2.100013 2.149920 6.310268 9.592536 1.081600 33 H 3.233525 2.147043 6.159793 12.272560 3.144871 34 H 3.195945 4.960901 1.948208 8.181640 4.320576 35 H 5.083252 6.149412 3.323128 10.952243 6.148009 36 H 6.845836 8.901751 3.349730 7.715256 8.146523 37 H 6.841678 9.064074 4.071605 5.636332 8.036585 38 H 8.041036 10.273425 5.836187 3.489287 9.063450 39 H 6.622303 8.649559 4.892468 3.495359 7.458254 40 H 5.113770 7.185642 2.522732 5.651199 6.187073 41 H 4.224870 4.530434 4.941355 10.740961 4.604366 42 H 7.184556 6.300262 8.291610 14.951855 7.201581 43 H 6.762876 6.169279 7.455341 14.724582 7.046111 44 H 3.255140 3.966814 4.099982 10.999765 4.117017 45 H 2.502610 4.183025 2.764914 9.243831 3.735767 46 H 5.630407 6.945454 2.992417 9.638411 6.652177 47 H 6.629851 7.923927 3.467615 10.533749 7.737186 48 H 6.094501 6.953721 4.181361 11.328546 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800548 2.546666 1.566628 0.000000 15 C 5.892324 3.919707 2.562527 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206065 4.787682 4.820748 3.915364 4.675152 18 C 6.660398 4.388098 4.276858 3.672041 4.348344 19 C 10.358208 8.983890 8.944999 8.925039 9.262440 20 C 7.370176 5.371402 5.292238 4.935458 5.478744 21 C 8.355588 6.411044 6.535316 6.147791 6.770605 22 C 9.234026 7.494114 7.604130 7.346400 7.885141 23 C 9.239080 7.691989 7.643406 7.547166 7.933257 24 C 8.355115 6.849552 6.613109 6.601601 6.869260 25 C 7.379584 5.649126 5.356460 5.239249 5.559517 26 C 3.316253 2.517183 1.524913 2.537656 2.999823 27 C 3.716690 3.582795 2.533334 3.623907 3.667928 28 C 4.391824 4.724888 3.809145 4.772100 4.662102 29 C 4.720399 5.084928 4.352898 5.125935 5.100763 30 C 4.405558 4.397896 3.851229 4.424035 4.641588 31 C 3.710748 3.113914 2.564684 3.126538 3.619525 32 H 3.128936 4.453168 5.221418 6.623568 7.629431 33 H 1.081168 2.865434 3.577862 4.880654 5.914857 34 H 4.332839 2.645476 1.924005 2.496189 3.096271 35 H 4.931219 2.743122 2.169647 1.093842 2.155545 36 H 8.126037 5.746073 5.880037 4.951644 5.674306 37 H 8.595634 6.557732 6.822872 6.312835 7.049858 38 H 10.069706 8.353896 8.565204 8.278064 8.865378 39 H 8.606314 7.310202 6.957037 7.078428 7.210495 40 H 6.832212 5.163114 4.640638 4.613832 4.784985 41 H 3.981559 3.819017 2.722645 3.864017 3.820954 42 H 5.553795 6.132875 5.436723 6.177139 6.065359 43 H 5.064021 5.079075 4.700319 5.098260 5.354079 44 H 2.736726 1.091636 2.188439 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725673 4.171980 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880576 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613037 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720729 1.401893 26 C 3.865469 6.248560 5.763373 10.314062 6.775112 27 C 4.875677 7.243430 6.564563 10.553814 7.385979 28 C 6.130567 8.535668 7.917332 11.890662 8.766156 29 C 6.579040 8.991055 8.560669 12.937366 9.560425 30 C 5.872797 8.217196 7.969605 12.752488 9.104712 31 C 4.530557 6.854905 6.616138 11.508989 7.774888 32 H 6.732513 7.881463 6.995806 8.833190 7.081988 33 H 5.738240 7.638295 7.222409 11.280778 8.078422 34 H 2.456342 4.208231 3.193651 7.119458 3.801507 35 H 2.118838 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829084 2.744605 2.729523 4.584515 2.162161 38 H 6.867992 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893436 7.143097 6.287794 9.791648 6.922748 42 H 7.643646 10.057944 9.637376 13.955940 10.631110 43 H 6.516692 8.774816 8.669026 13.644165 9.878810 44 H 3.395142 5.153348 5.022543 9.905046 6.144481 45 H 2.546476 3.916761 3.536378 8.150713 4.488633 46 H 2.767613 4.804087 4.193183 8.574661 5.087829 47 H 2.691685 4.484099 4.393337 9.424729 5.576522 48 H 3.436137 5.708157 5.405108 10.243388 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051082 7.944786 6.731789 27 C 8.715127 9.626721 9.389015 8.169877 7.082042 28 C 10.098535 11.010786 10.749383 9.508561 8.444398 29 C 10.856255 11.868239 11.733487 10.547299 9.401783 30 C 10.335012 11.446571 11.474318 10.382482 9.148623 31 C 8.979812 10.114769 10.203112 9.163165 7.898204 32 H 7.841743 8.290623 8.035557 7.286142 6.779566 33 H 9.094804 10.055923 10.113140 9.207997 8.153804 34 H 5.126612 6.019088 5.867300 4.751590 3.563659 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933484 4.253050 5.274651 5.284434 4.287795 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269419 9.066391 8.697495 7.426885 6.440322 42 H 11.933850 12.934973 12.771602 11.564919 10.440995 43 H 11.062531 12.226330 12.337347 11.291468 10.024941 44 H 7.106626 8.266941 8.584637 7.808219 6.570917 45 H 5.425550 6.531668 6.839309 6.122527 4.929106 46 H 6.445979 7.431445 7.308687 6.148402 4.918910 47 H 6.776868 7.930189 8.081760 7.112736 5.802152 48 H 7.834087 8.936215 8.936423 7.821867 6.539985 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668395 5.665730 6.508020 7.280142 7.282978 33 H 3.139218 3.621658 4.036801 4.063079 3.627603 34 H 3.197136 3.610218 4.995925 5.879098 5.637521 35 H 2.761912 4.040593 4.998669 5.053841 4.100496 36 H 7.302249 8.319305 9.606203 10.030532 9.211742 37 H 8.342857 9.153807 10.523848 11.167535 10.521938 38 H 10.066848 10.649171 12.035349 12.863317 12.395613 39 H 8.171942 8.212987 9.498149 10.629548 10.606145 40 H 5.914456 6.148832 7.488514 8.494855 8.333495 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970035 4.038898 45 H 3.461929 4.492440 5.717571 6.137521 5.430519 46 H 3.323272 3.655703 4.738558 5.443715 5.226127 47 H 4.009957 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528042 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437307 4.951184 4.913305 0.000000 35 H 2.828814 7.122950 4.811889 3.496325 0.000000 36 H 7.851824 8.679502 8.565690 5.249566 5.203898 37 H 9.143878 8.289832 9.273527 5.652603 6.815303 38 H 11.048032 9.038256 10.897385 7.041279 8.943654 39 H 9.463356 7.351800 9.479926 5.038558 8.087418 40 H 7.142122 6.430614 7.563416 2.781938 5.629960 41 H 3.369128 5.308154 4.159713 3.167094 4.521331 42 H 3.390762 8.069731 4.830284 6.932729 6.061380 43 H 2.135737 8.075743 4.155202 6.558953 4.571770 44 H 2.797203 5.152399 2.705775 3.635797 2.575766 45 H 4.102271 4.582243 3.800278 2.549825 3.015033 46 H 4.249168 7.395451 6.230515 2.672552 3.062344 47 H 4.431903 8.581358 6.845224 3.908532 2.517634 48 H 3.069278 7.893232 5.738732 3.764917 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220109 8.819051 10.110460 7.368345 5.462810 42 H 11.093414 12.250834 13.935290 11.606038 9.513844 43 H 9.719737 11.165983 13.144021 11.567581 9.251579 44 H 6.045231 7.113524 9.073832 8.325108 6.128010 45 H 4.822872 5.519133 7.348665 6.698220 4.618249 46 H 5.815421 6.883758 8.458288 6.373309 4.036043 47 H 5.374425 6.967101 8.861972 7.529168 5.141309 48 H 6.704221 8.114518 9.926683 8.087032 5.700428 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969714 4.518983 0.000000 45 H 4.568349 7.196537 6.079196 1.773519 0.000000 46 H 3.496672 6.399383 6.061014 4.768276 4.400703 47 H 4.899462 6.879769 5.990691 4.923653 4.818290 48 H 3.557224 5.138039 4.550294 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819130494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000010 0.000017 -0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2253 201. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 -0.000001033 -0.000000650 2 9 -0.000000089 -0.000000153 -0.000000197 3 9 0.000000950 0.000001268 0.000000560 4 8 0.000000189 0.000000365 0.000000037 5 7 -0.000000439 0.000000303 0.000000671 6 7 -0.000000835 0.000000182 0.000000760 7 7 -0.000000783 0.000000788 0.000001070 8 7 0.000000055 -0.000000272 -0.000000566 9 7 -0.000000349 -0.000000049 0.000000083 10 6 -0.000001038 0.000000672 0.000000810 11 6 -0.000000575 0.000000361 0.000000759 12 6 -0.000000253 0.000000040 0.000000250 13 6 -0.000000041 -0.000000018 0.000000017 14 6 0.000000321 -0.000000171 -0.000000436 15 6 0.000000738 -0.000000092 -0.000000531 16 6 0.000000323 -0.000000616 -0.000000408 17 6 -0.000000404 -0.000000984 -0.000000637 18 6 -0.000000176 -0.000000539 -0.000000497 19 6 -0.000000215 -0.000000224 0.000000067 20 6 -0.000000211 -0.000000510 -0.000000232 21 6 -0.000000465 -0.000000777 -0.000000353 22 6 -0.000000590 -0.000000625 -0.000000283 23 6 -0.000000199 -0.000000321 -0.000000004 24 6 0.000000134 -0.000000060 -0.000000006 25 6 0.000000008 -0.000000057 -0.000000288 26 6 0.000000374 0.000000286 0.000000170 27 6 0.000000501 0.000000689 0.000000322 28 6 0.000000684 0.000000948 0.000000273 29 6 0.000000657 0.000000731 0.000000327 30 6 0.000000408 0.000000364 0.000000126 31 6 0.000000339 0.000000186 -0.000000123 32 1 -0.000000979 0.000000762 0.000001231 33 1 -0.000000577 0.000000444 0.000000664 34 1 0.000000120 0.000000156 0.000000019 35 1 0.000000202 -0.000000440 -0.000000461 36 1 -0.000000381 -0.000001212 -0.000000869 37 1 -0.000000605 -0.000001077 -0.000000547 38 1 -0.000000692 -0.000000860 -0.000000329 39 1 0.000000252 0.000000258 0.000000076 40 1 0.000000290 0.000000077 -0.000000141 41 1 0.000000637 0.000000788 0.000000392 42 1 0.000000793 0.000000924 0.000000358 43 1 0.000000370 0.000000237 0.000000018 44 1 -0.000000461 -0.000000209 0.000000137 45 1 -0.000000534 -0.000000235 0.000000133 46 1 0.000000900 0.000000054 -0.000000438 47 1 0.000000889 -0.000000365 -0.000000822 48 1 0.000000908 0.000000020 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000064 Search for a local minimum. Step number 241 out of a maximum of 270 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 241 DE= 4.32D-11 DEPred=-2.51D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-6.85215330D-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= 2.47670437D-03 Quartic linear search produced a step of -0.84137. Iteration 1 RMS(Cart)= 0.00003846 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 3.28720 0.00000 0.00000 -0.00000 0.00000 3.28720 R2 3.24227 -0.00000 -0.00000 0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 -0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 -0.00000 0.00000 2.77730 R32 2.70198 0.00000 -0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 0.00000 2.64996 R38 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R39 2.64806 0.00000 -0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 -0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 -0.00000 0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 -0.00000 0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 -0.00000 0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 0.00000 1.91340 A4 2.10557 -0.00000 -0.00000 0.00000 0.00000 2.10557 A5 2.26363 -0.00000 -0.00000 0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.12066 -0.00000 -0.00000 0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 -0.00000 0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A14 2.20826 -0.00000 -0.00000 0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 -0.00000 0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 -0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 -0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 -0.00000 -0.00000 0.00000 0.00000 1.92560 A23 1.86944 -0.00000 -0.00000 0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 0.00000 1.92563 A27 1.94516 -0.00000 -0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 -0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A31 1.90330 0.00000 -0.00000 0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 -0.00000 0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 -0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 -0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 -0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 -0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 -0.00000 0.00000 2.24692 A45 1.98961 0.00000 -0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 -0.00000 0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 -0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 -0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 0.00000 2.09165 A55 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 -0.00000 0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 -0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 -0.00000 0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 -0.00000 0.00000 2.09073 A62 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 0.00000 2.08120 A65 2.09342 0.00000 -0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 -0.00000 0.00000 2.14175 A68 2.04254 -0.00000 -0.00000 0.00000 0.00000 2.04254 A69 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 -0.00000 -0.00000 0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 -0.00000 0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 -0.00000 0.00000 2.07600 A74 2.13541 -0.00000 -0.00000 0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 -0.00000 0.00000 2.06347 A76 2.09850 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.409881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975962 6.687834 2 9 0 -2.023072 10.801312 2.789515 3 9 0 2.366678 9.389048 -0.064357 4 8 0 1.086726 8.436988 4.451643 5 7 0 1.114475 11.198075 5.101787 6 7 0 2.091499 10.926231 5.992996 7 7 0 2.730210 12.591039 4.598071 8 7 0 -0.482873 7.381292 6.490173 9 7 0 3.758081 4.204123 11.986494 10 6 0 3.034044 11.786228 5.648964 11 6 0 1.514401 12.187878 4.279501 12 6 0 -0.113712 10.439111 5.102064 13 6 0 -0.055711 9.197585 4.168441 14 6 0 -1.347736 8.334939 4.370523 15 6 0 -1.352045 7.106943 3.450613 16 6 0 -1.466694 7.890384 5.802420 17 6 0 -2.180348 7.281630 8.048480 18 6 0 -0.859630 7.036329 7.770414 19 6 0 2.978133 4.688866 11.273375 20 6 0 0.127338 6.443668 8.683991 21 6 0 -0.105089 6.381584 10.065753 22 6 0 0.823496 5.805733 10.917167 23 6 0 2.016632 5.283165 10.397748 24 6 0 2.264240 5.348899 9.020070 25 6 0 1.326476 5.924123 8.176602 26 6 0 0.056269 9.652056 2.717140 27 6 0 1.174312 9.306642 1.956444 28 6 0 1.280406 9.737405 0.642399 29 6 0 0.304995 10.513589 0.034951 30 6 0 -0.814913 10.866134 0.781478 31 6 0 -0.918332 10.434429 2.093903 32 1 0 3.973746 11.838085 6.182001 33 1 0 0.894726 12.578360 3.484233 34 1 0 0.938635 8.021950 5.322108 35 1 0 -2.212218 8.961762 4.133343 36 1 0 -2.730400 7.073626 8.954855 37 1 0 -1.012243 6.804129 10.485759 38 1 0 0.637292 5.764826 11.985027 39 1 0 3.188326 4.946632 8.618765 40 1 0 1.513945 5.969543 7.109692 41 1 0 1.956505 8.704825 2.401816 42 1 0 0.423444 10.832038 -0.994593 43 1 0 -1.610087 11.470836 0.359341 44 1 0 -0.937207 11.094419 4.812068 45 1 0 -0.271812 10.114797 6.132281 46 1 0 -0.462542 6.499243 3.630762 47 1 0 -2.238543 6.494190 3.634461 48 1 0 -1.357624 7.412364 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432459 3.917681 5.615125 2.836733 0.000000 6 N 5.892392 5.216090 6.255412 3.095427 1.350085 7 N 7.619860 5.391446 5.667727 4.469744 2.191958 8 N 2.556675 5.269119 7.423806 2.780960 4.364283 9 N 9.351798 12.709408 13.192515 9.045842 10.163818 10 C 7.179459 5.892447 6.231683 4.055001 2.080883 11 C 6.601100 4.081218 5.237263 3.779116 1.347518 12 C 4.085585 3.020716 5.826394 2.423344 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006436 5.880151 2.437950 3.846397 15 C 3.718243 3.812570 5.602849 2.952742 5.054449 16 C 1.739513 4.226187 7.166575 2.939954 4.253720 17 C 1.715735 6.330056 9.535973 4.994584 5.905709 18 C 2.544209 6.351224 8.793633 4.094434 5.323419 19 C 8.192199 11.590942 12.288603 8.010110 9.161415 20 C 3.984201 7.639252 9.498605 4.775618 6.034154 21 C 4.702319 8.726758 10.852355 6.096175 7.023310 22 C 6.076496 9.955777 11.653988 6.985399 7.936036 23 C 6.767349 10.230071 11.244396 6.794666 7.990447 24 C 6.296806 9.323608 9.942842 5.638560 7.133565 25 C 4.981338 8.001697 9.000063 4.499700 6.108519 26 C 5.261462 2.376907 3.625450 2.355150 3.032576 27 C 6.423565 3.626473 2.347800 2.643858 3.670732 28 C 7.592379 4.081050 1.341955 4.029756 4.695447 29 C 7.833950 3.618052 2.350530 4.942726 5.176543 30 C 6.917096 2.344368 3.608288 4.794486 4.743184 31 C 5.596698 1.356071 4.067210 3.683607 3.709827 32 H 7.954264 6.967474 6.899089 4.785027 3.122805 33 H 6.805590 3.486271 4.993079 4.257195 2.137746 34 H 4.132655 4.786501 5.737793 0.975652 3.188609 35 H 2.838792 2.285955 6.226519 3.355553 4.123816 36 H 2.450924 7.239294 10.615440 6.058723 6.829368 37 H 4.426879 8.731060 11.375581 6.594123 7.267520 38 H 6.775035 10.816708 12.700922 8.005892 8.782191 39 H 7.122249 9.768117 9.788093 5.827883 7.466628 40 H 4.922786 7.383794 7.992944 3.651853 5.615051 41 H 6.564187 4.514709 2.591989 2.242776 3.770298 42 H 8.867643 4.506202 2.593014 5.986460 6.146329 43 H 7.354620 2.554323 4.508660 5.764024 5.476169 44 H 4.164285 2.314246 6.132166 3.359784 2.074628 45 H 3.481091 3.835661 6.773969 2.735912 2.038921 46 H 4.215623 4.653036 5.478080 2.613223 5.170098 47 H 3.470085 4.394503 6.577957 3.936961 5.960059 48 H 4.611224 3.475397 4.884453 3.350824 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409214 6.406669 0.000000 9 N 9.158943 11.224334 7.634765 0.000000 10 C 1.321493 1.358091 5.699105 9.908422 0.000000 11 C 2.204736 1.319930 5.655037 11.321315 2.084722 12 C 2.427757 3.601762 3.378370 10.062864 3.467303 13 C 3.305712 4.411515 2.978561 10.030036 4.294136 14 C 4.601690 5.898797 2.479990 10.056640 5.722395 15 C 5.736608 6.932299 3.173272 10.363446 6.779840 16 C 4.681177 6.415654 1.303872 8.895480 5.954644 17 C 5.979700 8.013035 2.306442 7.761697 7.296504 18 C 5.196125 7.335224 1.378391 6.864399 6.497907 19 C 8.220294 10.347245 6.488970 1.162684 9.055919 20 C 5.585048 7.826868 2.462587 5.394847 6.797300 21 C 6.485844 8.745959 3.731878 4.832666 7.653259 22 C 7.216287 9.466093 4.877219 3.510043 8.270841 23 C 7.159025 9.356840 5.091051 2.592506 8.116397 24 C 6.348200 8.498223 4.251779 3.513082 7.307268 25 C 5.511305 7.695721 2.870737 4.835946 6.608254 26 C 4.061640 4.396076 4.436533 11.371205 4.692273 27 C 4.445003 4.492913 5.196916 11.546145 4.820959 28 C 5.540764 5.088467 6.546516 12.862525 5.686704 29 C 6.233793 5.569517 7.218165 13.948926 6.370593 30 C 5.967476 5.487219 6.696534 13.814740 6.273234 31 C 4.950139 4.922771 5.370145 12.591620 5.485170 32 H 2.100013 2.149920 6.310264 9.592499 1.081600 33 H 3.233526 2.147043 6.159786 12.272534 3.144871 34 H 3.195941 4.960901 1.948205 8.181633 4.320575 35 H 5.083249 6.149407 3.323126 10.952240 6.148006 36 H 6.845866 8.901779 3.349730 7.715262 8.146555 37 H 6.841773 9.064168 4.071615 5.636331 8.036687 38 H 8.041098 10.273490 5.836193 3.489286 9.063520 39 H 6.622183 8.649440 4.892461 3.495360 7.458123 40 H 5.113642 7.185523 2.522721 5.651199 6.186942 41 H 4.224861 4.530431 4.941353 10.740952 4.604357 42 H 7.184545 6.300249 8.291610 14.951846 7.201566 43 H 6.762870 6.169267 7.455339 14.724572 7.046100 44 H 3.255140 3.966814 4.099971 10.999740 4.117017 45 H 2.502611 4.183026 2.764902 9.243804 3.735768 46 H 5.630409 6.945454 2.992434 9.638439 6.652178 47 H 6.629852 7.923927 3.467625 10.533772 7.737187 48 H 6.094503 6.953721 4.181371 11.328567 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447446 2.969355 2.523793 1.504031 2.481516 17 C 7.206084 4.787697 4.820754 3.915364 4.675145 18 C 6.660402 4.388099 4.276859 3.672043 4.348349 19 C 10.358183 8.983869 8.944990 8.925041 9.262458 20 C 7.370171 5.371394 5.292236 4.935459 5.478755 21 C 8.355628 6.411070 6.535334 6.147798 6.770607 22 C 9.234053 7.494130 7.604142 7.346406 7.885148 23 C 9.239061 7.691971 7.643399 7.547167 7.933274 24 C 8.355051 6.849503 6.613082 6.601598 6.869285 25 C 7.379522 5.649075 5.356431 5.239245 5.559543 26 C 3.316251 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582794 2.533334 3.623908 3.667928 28 C 4.391820 4.724887 3.809145 4.772100 4.662102 29 C 4.720393 5.084928 4.352898 5.125936 5.100762 30 C 4.405551 4.397896 3.851229 4.424035 4.641585 31 C 3.710743 3.113914 2.564684 3.126538 3.619521 32 H 3.128936 4.453168 5.221417 6.623568 7.629432 33 H 1.081168 2.865433 3.577864 4.880652 5.914856 34 H 4.332839 2.645472 1.924003 2.496191 3.096279 35 H 4.931214 2.743120 2.169646 1.093842 2.155545 36 H 8.126059 5.746090 5.880044 4.951643 5.674297 37 H 8.595715 6.557791 6.822909 6.312848 7.049853 38 H 10.069759 8.353929 8.565226 8.278073 8.865379 39 H 8.606212 7.310128 6.956994 7.078421 7.210527 40 H 6.832106 5.163030 4.640585 4.613823 4.785022 41 H 3.981559 3.819016 2.722644 3.864017 3.820956 42 H 5.553788 6.132875 5.436723 6.177139 6.065357 43 H 5.064013 5.079076 4.700319 5.098260 5.354075 44 H 2.736724 1.091636 2.188439 2.824575 4.233865 45 H 3.304695 1.091569 2.178220 2.725674 4.171982 46 H 6.057205 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829182 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613040 5.701731 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543670 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314053 6.775110 27 C 4.875677 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560670 12.937358 9.560424 30 C 5.872799 8.217201 7.969607 12.752480 9.104711 31 C 4.530559 6.854911 6.616140 11.508980 7.774886 32 H 6.732519 7.881491 6.995817 8.833157 7.081988 33 H 5.738241 7.638310 7.222411 11.280755 8.078417 34 H 2.456342 4.208234 3.193652 7.119451 3.801505 35 H 2.118838 4.260535 4.331867 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829093 2.744596 2.729524 4.584514 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186007 5.882186 4.633841 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595675 2.150788 41 H 4.893436 7.143099 6.287794 9.791640 6.922746 42 H 7.643647 10.057947 9.637378 13.955932 10.631109 43 H 6.516695 8.774822 8.669028 13.644157 9.878809 44 H 3.395142 5.153360 5.022542 9.905023 6.144472 45 H 2.546481 3.916780 3.536380 8.150688 4.488623 46 H 2.767615 4.804084 4.193192 8.574687 5.087846 47 H 2.691683 4.484084 4.393339 9.424750 5.576531 48 H 3.436137 5.708150 5.405113 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051075 7.944760 6.731764 27 C 8.715144 9.626734 9.389009 8.169852 7.082017 28 C 10.098551 11.010798 10.749377 9.508537 8.444374 29 C 10.856271 11.868251 11.733482 10.547275 9.401761 30 C 10.335028 11.446582 11.474312 10.382459 9.148600 31 C 8.979828 10.114780 10.203106 9.163141 7.898180 32 H 7.841801 8.290667 8.035533 7.286054 6.779486 33 H 9.094838 10.055947 10.113122 9.207940 8.153748 34 H 5.126630 6.019100 5.867294 4.751563 3.563627 35 H 6.803735 8.074426 8.405832 7.547950 6.172322 36 H 2.933475 4.253046 5.274657 5.284445 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269436 9.066403 8.697489 7.426859 6.440296 42 H 11.933866 12.934985 12.771597 11.564896 10.440974 43 H 11.062547 12.226341 12.337341 11.291446 10.024919 44 H 7.106648 8.266953 8.584617 7.808171 6.570869 45 H 5.425577 6.531682 6.839288 6.122473 4.929050 46 H 6.445986 7.431458 7.308711 6.148437 4.918945 47 H 6.776860 7.930187 8.081779 7.112772 5.802188 48 H 7.834092 8.936224 8.936441 7.821892 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665718 6.508005 7.280127 7.282966 33 H 3.139220 3.621663 4.036805 4.063079 3.627599 34 H 3.197135 3.610217 4.995925 5.879098 5.637520 35 H 2.761914 4.040596 4.998673 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342892 9.153841 10.523881 11.167569 10.521972 38 H 10.066870 10.649193 12.035372 12.863339 12.395634 39 H 8.171902 8.212945 9.498109 10.629509 10.606107 40 H 5.914409 6.148784 7.488471 8.494815 8.333455 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913799 4.970037 4.038901 45 H 3.461929 4.492438 5.717570 6.137521 5.430521 46 H 3.323266 3.655697 4.738551 5.443706 5.226119 47 H 4.009957 4.730032 5.643924 5.965034 5.411111 48 H 2.667391 3.193277 3.931826 4.240541 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951182 4.913307 0.000000 35 H 2.828816 7.122948 4.811884 3.496324 0.000000 36 H 7.851830 8.679537 8.565707 5.249570 5.203897 37 H 9.143912 8.289942 9.273599 5.652637 6.815314 38 H 11.048053 9.038336 10.897431 7.041300 8.943659 39 H 9.463318 7.351655 9.479836 5.038516 8.087407 40 H 7.142080 6.430476 7.563322 2.781872 5.629948 41 H 3.369128 5.308143 4.159720 3.167094 4.521333 42 H 3.390762 8.069714 4.830283 6.932729 6.061384 43 H 2.135737 8.075731 4.155196 6.558952 4.571773 44 H 2.797206 5.152399 2.705773 3.635793 2.575761 45 H 4.102273 4.582244 3.800277 2.549818 3.015032 46 H 4.249161 7.395452 6.230514 2.672562 3.062344 47 H 4.431902 8.581358 6.845222 3.908537 2.517636 48 H 3.069273 7.893233 5.738731 3.764928 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819084 10.110483 7.368301 5.462759 42 H 11.093417 12.250867 13.935312 11.606000 9.513806 43 H 9.719744 11.166016 13.144042 11.567545 9.251543 44 H 6.045246 7.113578 9.073861 8.325038 6.127934 45 H 4.822894 5.519197 7.348698 6.698141 4.618159 46 H 5.815416 6.883757 8.458295 6.373352 4.036093 47 H 5.374408 6.967077 8.861961 7.529219 5.141367 48 H 6.704211 8.114517 9.926688 8.087063 5.700460 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568346 7.196537 6.079199 1.773519 0.000000 46 H 3.496669 6.399375 6.061005 4.768273 4.400705 47 H 4.899464 6.879771 5.990691 4.923651 4.818291 48 H 3.557234 5.138039 4.550287 4.421016 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822770907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000005 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000012 -0.000014 0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2781 385. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 -0.000000935 -0.000000741 2 9 -0.000000022 -0.000000183 -0.000000208 3 9 0.000000954 0.000001271 0.000000540 4 8 0.000000215 0.000000375 0.000000075 5 7 -0.000000527 0.000000260 0.000000479 6 7 -0.000000680 0.000000282 0.000000812 7 7 -0.000000872 0.000000732 0.000001051 8 7 0.000000106 -0.000000340 -0.000000387 9 7 -0.000000304 -0.000000087 0.000000118 10 6 -0.000000932 0.000000617 0.000000952 11 6 -0.000000549 0.000000487 0.000000771 12 6 -0.000000415 -0.000000071 0.000000229 13 6 0.000000108 0.000000110 0.000000015 14 6 0.000000245 -0.000000271 -0.000000320 15 6 0.000000801 -0.000000083 -0.000000532 16 6 0.000000040 -0.000000461 -0.000000516 17 6 -0.000000339 -0.000001041 -0.000000709 18 6 -0.000000127 -0.000000587 -0.000000389 19 6 -0.000000220 -0.000000222 0.000000082 20 6 -0.000000153 -0.000000528 -0.000000339 21 6 -0.000000456 -0.000000649 -0.000000424 22 6 -0.000000556 -0.000000634 -0.000000227 23 6 -0.000000233 -0.000000287 -0.000000117 24 6 0.000000047 -0.000000021 -0.000000139 25 6 -0.000000003 -0.000000208 -0.000000179 26 6 0.000000322 0.000000303 0.000000113 27 6 0.000000516 0.000000701 0.000000300 28 6 0.000000705 0.000000905 0.000000379 29 6 0.000000653 0.000000752 0.000000274 30 6 0.000000404 0.000000379 0.000000095 31 6 0.000000275 0.000000172 0.000000009 32 1 -0.000000971 0.000000776 0.000001222 33 1 -0.000000564 0.000000400 0.000000682 34 1 0.000000124 0.000000147 0.000000032 35 1 0.000000165 -0.000000495 -0.000000489 36 1 -0.000000375 -0.000001249 -0.000000854 37 1 -0.000000611 -0.000001021 -0.000000518 38 1 -0.000000689 -0.000000836 -0.000000290 39 1 0.000000226 0.000000231 0.000000098 40 1 0.000000277 0.000000059 -0.000000113 41 1 0.000000604 0.000000814 0.000000370 42 1 0.000000789 0.000000926 0.000000344 43 1 0.000000352 0.000000242 0.000000005 44 1 -0.000000454 -0.000000202 0.000000104 45 1 -0.000000536 -0.000000236 0.000000115 46 1 0.000000887 0.000000048 -0.000000439 47 1 0.000000887 -0.000000359 -0.000000833 48 1 0.000000918 0.000000016 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000032 Search for a local minimum. Step number 242 out of a maximum of 270 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 242 DE= -2.09D-11 DEPred=-2.41D-11 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.41108300D-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= 2.47670431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003406 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.565080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975977 6.687837 2 9 0 -2.023078 10.801301 2.789507 3 9 0 2.366690 9.389063 -0.064349 4 8 0 1.086731 8.436999 4.451647 5 7 0 1.114459 11.198085 5.101790 6 7 0 2.091480 10.926250 5.993006 7 7 0 2.730187 12.591059 4.598079 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758071 4.204094 11.986488 10 6 0 3.034021 11.786253 5.648975 11 6 0 1.514383 12.187889 4.279504 12 6 0 -0.113723 10.439114 5.102063 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347730 8.334932 4.370519 15 6 0 -1.352024 7.106933 3.450613 16 6 0 -1.466689 7.890381 5.802417 17 6 0 -2.180340 7.281644 8.048483 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978125 4.688843 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105059 6.381635 10.065758 22 6 0 0.823522 5.805777 10.917171 23 6 0 2.016628 5.283148 10.397744 24 6 0 2.264210 5.348829 9.020058 25 6 0 1.326450 5.924060 8.176591 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280414 9.737413 0.642403 29 6 0 0.305000 10.513591 0.034951 30 6 0 -0.814913 10.866129 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973720 11.838118 6.182017 33 1 0 0.894710 12.578364 3.484231 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212216 8.961747 4.133334 36 1 0 -2.730389 7.073645 8.954861 37 1 0 -1.012188 6.804230 10.485767 38 1 0 0.637339 5.764912 11.985036 39 1 0 3.188274 4.946515 8.618747 40 1 0 1.513898 5.969441 7.109676 41 1 0 1.956514 8.704840 2.401822 42 1 0 0.423449 10.832040 -0.994593 43 1 0 -1.610089 11.470825 0.359334 44 1 0 -0.937221 11.094416 4.812065 45 1 0 -0.271824 10.114799 6.132280 46 1 0 -0.462519 6.499240 3.630770 47 1 0 -2.238519 6.494175 3.634456 48 1 0 -1.357597 7.412352 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432438 3.917682 5.615125 2.836732 0.000000 6 N 5.892370 5.216091 6.255416 3.095429 1.350085 7 N 7.619839 5.391447 5.667728 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192518 9.045848 10.163841 10 C 7.179437 5.892448 6.231687 4.055001 2.080882 11 C 6.601079 4.081219 5.237262 3.779113 1.347518 12 C 4.085565 3.020718 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226187 7.166575 2.939954 4.253717 17 C 1.715735 6.330051 9.535971 4.994580 5.905693 18 C 2.544208 6.351224 8.793632 4.094433 5.323416 19 C 8.192198 11.590950 12.288605 8.010116 9.161435 20 C 3.984200 7.639255 9.498604 4.775619 6.034158 21 C 4.702320 8.726745 10.852338 6.096157 7.023275 22 C 6.076496 9.955768 11.653974 6.985386 7.936012 23 C 6.767347 10.230078 11.244397 6.794671 7.990463 24 C 6.296803 9.323629 9.942859 5.638584 7.133621 25 C 4.981335 8.001719 9.000081 4.499727 6.108575 26 C 5.261457 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643857 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833947 3.618052 2.350530 4.942725 5.176544 30 C 6.917091 2.344368 3.608288 4.794485 4.743185 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954242 6.967475 6.899095 4.785028 3.122804 33 H 6.805572 3.486271 4.993073 4.257190 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829350 37 H 4.426881 8.731031 11.375550 6.594089 7.267449 38 H 6.775037 10.816690 12.700898 8.005870 8.782146 39 H 7.122246 9.768150 9.788125 5.827923 7.466714 40 H 4.922781 7.383829 7.992979 3.651909 5.615147 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867641 4.506202 2.593014 5.986459 6.146330 43 H 7.354615 2.554323 4.508660 5.764023 5.476170 44 H 4.164264 2.314248 6.132167 3.359784 2.074628 45 H 3.481068 3.835663 6.773969 2.735912 2.038921 46 H 4.215634 4.653042 5.478084 2.613221 5.170097 47 H 3.470107 4.394506 6.577955 3.936960 5.960059 48 H 4.611237 3.475404 4.884448 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409222 6.406676 0.000000 9 N 9.158971 11.224362 7.634765 0.000000 10 C 1.321493 1.358091 5.699112 9.908453 0.000000 11 C 2.204736 1.319930 5.655043 11.321339 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932298 3.173262 10.363430 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979682 8.013018 2.306443 7.761695 7.296486 18 C 5.196121 7.335220 1.378391 6.864398 6.497903 19 C 8.220319 10.347270 6.488970 1.162684 9.055947 20 C 5.585053 7.826872 2.462587 5.394847 6.797304 21 C 6.485802 8.745918 3.731873 4.832666 7.653215 22 C 7.216258 9.466063 4.877215 3.510043 8.270809 23 C 7.159045 9.356860 5.091051 2.592507 8.116419 24 C 6.348268 8.498289 4.251783 3.513082 7.307341 25 C 5.511373 7.695785 2.870742 4.835946 6.608324 26 C 4.061642 4.396076 4.436534 11.371211 4.692275 27 C 4.445007 4.492914 5.196916 11.546149 4.820962 28 C 5.540768 5.088468 6.546516 12.862529 5.686708 29 C 6.233796 5.569519 7.218166 13.948931 6.370596 30 C 5.967478 5.487221 6.696536 13.814747 6.273236 31 C 4.950141 4.922772 5.370147 12.591627 5.485171 32 H 2.100013 2.149920 6.310271 9.592534 1.081600 33 H 3.233526 2.147043 6.159791 12.272555 3.144870 34 H 3.195948 4.960905 1.948207 8.181639 4.320580 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845844 8.901758 3.349730 7.715257 8.146532 37 H 6.841690 9.064085 4.071606 5.636332 8.036599 38 H 8.041043 10.273433 5.836188 3.489287 9.063459 39 H 6.622289 8.649547 4.892468 3.495359 7.458241 40 H 5.113758 7.185632 2.522731 5.651199 6.187061 41 H 4.224864 4.530432 4.941353 10.740956 4.604360 42 H 7.184549 6.300251 8.291610 14.951850 7.201570 43 H 6.762872 6.169269 7.455341 14.724579 7.046103 44 H 3.255139 3.966814 4.099978 10.999757 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735766 46 H 5.630408 6.945453 2.992420 9.638417 6.652176 47 H 6.629852 7.923926 3.467616 10.533755 7.737186 48 H 6.094501 6.953718 4.181362 11.328551 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206069 4.787683 4.820748 3.915364 4.675151 18 C 6.660399 4.388097 4.276857 3.672041 4.348346 19 C 10.358204 8.983884 8.944996 8.925040 9.262444 20 C 7.370176 5.371398 5.292237 4.935458 5.478747 21 C 8.355592 6.411043 6.535317 6.147791 6.770606 22 C 9.234028 7.494112 7.604129 7.346401 7.885144 23 C 9.239077 7.691983 7.643404 7.547166 7.933260 24 C 8.355108 6.849543 6.613105 6.601601 6.869264 25 C 7.379578 5.649118 5.356456 5.239249 5.559521 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629431 33 H 1.081168 2.865434 3.577861 4.880651 5.914854 34 H 4.332842 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746074 5.880038 4.951644 5.674305 37 H 8.595642 6.557735 6.822875 6.312836 7.049859 38 H 10.069710 8.353895 8.565205 8.278065 8.865379 39 H 8.606303 7.310191 6.957031 7.078428 7.210500 40 H 6.832201 5.163103 4.640632 4.613832 4.784991 41 H 3.981557 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177140 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057204 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763372 10.314059 6.775111 27 C 4.875676 7.243430 6.564561 10.553810 7.385977 28 C 6.130567 8.535669 7.917331 11.890658 8.766154 29 C 6.579041 8.991056 8.560669 12.937362 9.560424 30 C 5.872798 8.217198 7.969606 12.752485 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732516 7.881472 6.995812 8.833188 7.081993 33 H 5.738238 7.638297 7.222408 11.280774 8.078420 34 H 2.456341 4.208231 3.193650 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744605 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791643 6.922745 42 H 7.643647 10.057945 9.637376 13.955936 10.631109 43 H 6.516694 8.774819 8.669027 13.644163 9.878810 44 H 3.395140 5.153347 5.022540 9.905038 6.144476 45 H 2.546478 3.916764 3.536377 8.150704 4.488628 46 H 2.767613 4.804087 4.193185 8.574666 5.087833 47 H 2.691685 4.484097 4.393338 9.424734 5.576524 48 H 3.436137 5.708157 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051080 7.944781 6.731785 27 C 8.715127 9.626720 9.389011 8.169872 7.082037 28 C 10.098534 11.010784 10.749379 9.508555 8.444393 29 C 10.856256 11.868239 11.733485 10.547294 9.401780 30 C 10.335013 11.446571 11.474316 10.382479 9.148620 31 C 8.979813 10.114769 10.203110 9.163162 7.898201 32 H 7.841753 8.290631 8.035557 7.286135 6.779561 33 H 9.094806 10.055924 10.113136 9.207990 8.153797 34 H 5.126614 6.019088 5.867299 4.751586 3.563655 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253050 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269418 9.066388 8.697490 7.426879 6.440316 42 H 11.933851 12.934972 12.771599 11.564914 10.440992 43 H 11.062533 12.226331 12.337345 11.291465 10.024938 44 H 7.106623 8.266937 8.584629 7.808210 6.570908 45 H 5.425548 6.531664 6.839301 6.122516 4.929096 46 H 6.445981 7.431449 7.308692 6.148408 4.918916 47 H 6.776869 7.930191 8.081764 7.112742 5.802157 48 H 7.834089 8.936218 8.936427 7.821872 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665722 6.508009 7.280131 7.282969 33 H 3.139215 3.621657 4.036800 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302250 8.319305 9.606204 10.030533 9.211744 37 H 8.342859 9.153809 10.523849 11.167538 10.521941 38 H 10.066848 10.649171 12.035349 12.863317 12.395614 39 H 8.171937 8.212980 9.498142 10.629542 10.606139 40 H 5.914450 6.148825 7.488508 8.494849 8.333490 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323270 3.655701 4.738556 5.443713 5.226126 47 H 4.009957 4.730031 5.643922 5.965033 5.411113 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951188 4.913307 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679513 8.565691 5.249566 5.203898 37 H 9.143881 8.289848 9.273532 5.652606 6.815304 38 H 11.048033 9.038268 10.897387 7.041280 8.943654 39 H 9.463351 7.351787 9.479916 5.038553 8.087417 40 H 7.142117 6.430602 7.563406 2.781930 5.629959 41 H 3.369128 5.308147 4.159714 3.167092 4.521331 42 H 3.390762 8.069718 4.830279 6.932728 6.061382 43 H 2.135737 8.075734 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015035 46 H 4.249167 7.395451 6.230513 2.672550 3.062344 47 H 4.431904 8.581358 6.845221 3.908530 2.517634 48 H 3.069277 7.893231 5.738728 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819052 10.110459 7.368337 5.462802 42 H 11.093415 12.250836 13.935290 11.606032 9.513839 43 H 9.719740 11.165986 13.144022 11.567576 9.251575 44 H 6.045231 7.113524 9.073829 8.325096 6.127999 45 H 4.822875 5.519136 7.348663 6.698206 4.618236 46 H 5.815421 6.883759 8.458291 6.373316 4.036050 47 H 5.374424 6.967100 8.861973 7.529176 5.141316 48 H 6.704220 8.114519 9.926685 8.087037 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496670 6.399381 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990693 4.923653 4.818292 48 H 3.557226 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820839569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000015 0.000012 -0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3262 488. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000000978 -0.000000716 2 9 0.000000021 -0.000000200 -0.000000144 3 9 0.000000952 0.000001262 0.000000553 4 8 0.000000271 0.000000317 0.000000190 5 7 -0.000000613 0.000000200 0.000000624 6 7 -0.000000748 0.000000362 0.000000623 7 7 -0.000000720 0.000000662 0.000001121 8 7 0.000000063 -0.000000293 -0.000000427 9 7 -0.000000355 -0.000000057 0.000000078 10 6 -0.000000770 0.000000723 0.000001001 11 6 -0.000000715 0.000000400 0.000000770 12 6 -0.000000310 0.000000011 0.000000131 13 6 0.000000014 0.000000019 0.000000019 14 6 0.000000329 -0.000000168 -0.000000437 15 6 0.000000736 -0.000000158 -0.000000565 16 6 0.000000181 -0.000000564 -0.000000384 17 6 -0.000000266 -0.000000969 -0.000000715 18 6 -0.000000161 -0.000000600 -0.000000473 19 6 -0.000000304 -0.000000161 -0.000000014 20 6 -0.000000204 -0.000000491 -0.000000307 21 6 -0.000000404 -0.000000804 -0.000000306 22 6 -0.000000460 -0.000000663 -0.000000333 23 6 -0.000000244 -0.000000289 -0.000000055 24 6 0.000000068 -0.000000054 0.000000092 25 6 0.000000083 -0.000000119 -0.000000211 26 6 0.000000265 0.000000336 0.000000092 27 6 0.000000557 0.000000687 0.000000290 28 6 0.000000707 0.000000930 0.000000320 29 6 0.000000656 0.000000748 0.000000285 30 6 0.000000406 0.000000373 0.000000110 31 6 0.000000215 0.000000175 -0.000000044 32 1 -0.000000953 0.000000775 0.000001237 33 1 -0.000000582 0.000000436 0.000000680 34 1 0.000000166 0.000000153 0.000000068 35 1 0.000000165 -0.000000427 -0.000000468 36 1 -0.000000389 -0.000001226 -0.000000851 37 1 -0.000000640 -0.000001057 -0.000000538 38 1 -0.000000698 -0.000000857 -0.000000366 39 1 0.000000212 0.000000270 0.000000083 40 1 0.000000287 0.000000069 -0.000000137 41 1 0.000000603 0.000000818 0.000000367 42 1 0.000000793 0.000000929 0.000000343 43 1 0.000000360 0.000000241 0.000000014 44 1 -0.000000520 -0.000000223 0.000000092 45 1 -0.000000536 -0.000000254 0.000000091 46 1 0.000000883 0.000000064 -0.000000446 47 1 0.000000873 -0.000000371 -0.000000823 48 1 0.000000913 0.000000021 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000032 Search for a local minimum. Step number 243 out of a maximum of 270 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 243 DE= -4.27D-11 DEPred=-1.57D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.27717255D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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-0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.208936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975961 6.687833 2 9 0 -2.023073 10.801313 2.789514 3 9 0 2.366676 9.389049 -0.064358 4 8 0 1.086726 8.436991 4.451643 5 7 0 1.114474 11.198075 5.101788 6 7 0 2.091496 10.926231 5.993000 7 7 0 2.730211 12.591037 4.598074 8 7 0 -0.482872 7.381292 6.490173 9 7 0 3.758081 4.204125 11.986495 10 6 0 3.034043 11.786226 5.648968 11 6 0 1.514403 12.187877 4.279503 12 6 0 -0.113713 10.439112 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352041 7.106942 3.450613 16 6 0 -1.466693 7.890384 5.802419 17 6 0 -2.180349 7.281628 8.048478 18 6 0 -0.859630 7.036328 7.770413 19 6 0 2.978133 4.688867 11.273375 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105086 6.381589 10.065753 22 6 0 0.823498 5.805739 10.917168 23 6 0 2.016632 5.283165 10.397748 24 6 0 2.264237 5.348893 9.020069 25 6 0 1.326474 5.924116 8.176601 26 6 0 0.056268 9.652057 2.717139 27 6 0 1.174311 9.306643 1.956444 28 6 0 1.280404 9.737405 0.642399 29 6 0 0.304994 10.513589 0.034950 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973744 11.838083 6.182007 33 1 0 0.894730 12.578359 3.484233 34 1 0 0.938635 8.021951 5.322107 35 1 0 -2.212218 8.961760 4.133341 36 1 0 -2.730401 7.073622 8.954853 37 1 0 -1.012237 6.804140 10.485759 38 1 0 0.637297 5.764837 11.985028 39 1 0 3.188322 4.946621 8.618764 40 1 0 1.513940 5.969533 7.109691 41 1 0 1.956504 8.704827 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470836 0.359340 44 1 0 -0.937207 11.094421 4.812066 45 1 0 -0.271815 10.114799 6.132280 46 1 0 -0.462538 6.499243 3.630765 47 1 0 -2.238538 6.494188 3.634459 48 1 0 -1.357618 7.412362 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432458 3.917682 5.615127 2.836731 0.000000 6 N 5.892389 5.216091 6.255416 3.095426 1.350085 7 N 7.619860 5.391448 5.667729 4.469741 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364282 9 N 9.351798 12.709409 13.192516 9.045844 10.163817 10 C 7.179457 5.892449 6.231687 4.054998 2.080883 11 C 6.601100 4.081221 5.237264 3.779112 1.347518 12 C 4.085585 3.020716 5.826395 2.423343 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718243 3.812573 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253719 17 C 1.715735 6.330057 9.535973 4.994584 5.905709 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192199 11.590943 12.288604 8.010112 9.161414 20 C 3.984201 7.639253 9.498605 4.775619 6.034153 21 C 4.702319 8.726757 10.852353 6.096174 7.023305 22 C 6.076496 9.955776 11.653987 6.985399 7.936031 23 C 6.767349 10.230073 11.244397 6.794668 7.990446 24 C 6.296806 9.323611 9.942845 5.638564 7.133569 25 C 4.981338 8.001701 9.000066 4.499704 6.108523 26 C 5.261462 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743186 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954262 6.967476 6.899094 4.785024 3.122805 33 H 6.805592 3.486274 4.993077 4.257191 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188608 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058724 6.829369 37 H 4.426880 8.731057 11.375578 6.594120 7.267510 38 H 6.775036 10.816706 12.700919 8.005891 8.782184 39 H 7.122249 9.768122 9.788098 5.827888 7.466635 40 H 4.922785 7.383799 7.992948 3.651860 5.615060 41 H 6.564186 4.514709 2.591989 2.242776 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354621 2.554323 4.508660 5.764023 5.476171 44 H 4.164287 2.314246 6.132165 3.359784 2.074628 45 H 3.481090 3.835660 6.773970 2.735913 2.038921 46 H 4.215622 4.653039 5.478080 2.613222 5.170096 47 H 3.470086 4.394506 6.577953 3.936960 5.960058 48 H 4.611226 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409211 6.406667 0.000000 9 N 9.158941 11.224329 7.634765 0.000000 10 C 1.321493 1.358091 5.699102 9.908418 0.000000 11 C 2.204736 1.319930 5.655036 11.321313 2.084722 12 C 2.427756 3.601762 3.378371 10.062865 3.467303 13 C 3.305712 4.411514 2.978561 10.030037 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722394 15 C 5.736606 6.932297 3.173270 10.363443 6.779838 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979698 8.013034 2.306442 7.761697 7.296502 18 C 5.196123 7.335222 1.378391 6.864399 6.497904 19 C 8.220292 10.347241 6.488971 1.162684 9.055915 20 C 5.585045 7.826865 2.462587 5.394847 6.797296 21 C 6.485835 8.745951 3.731877 4.832666 7.653249 22 C 7.216279 9.466085 4.877218 3.510043 8.270832 23 C 7.159022 9.356837 5.091051 2.592506 8.116393 24 C 6.348203 8.498224 4.251780 3.513082 7.307269 25 C 5.511309 7.695724 2.870738 4.835946 6.608257 26 C 4.061642 4.396076 4.436533 11.371206 4.692274 27 C 4.445006 4.492914 5.196916 11.546146 4.820962 28 C 5.540768 5.088469 6.546516 12.862527 5.686708 29 C 6.233796 5.569521 7.218165 13.948927 6.370597 30 C 5.967479 5.487223 6.696535 13.814741 6.273237 31 C 4.950141 4.922774 5.370146 12.591621 5.485172 32 H 2.100013 2.149920 6.310260 9.592492 1.081600 33 H 3.233526 2.147043 6.159786 12.272532 3.144870 34 H 3.195939 4.960898 1.948206 8.181634 4.320572 35 H 5.083250 6.149409 3.323127 10.952241 6.148007 36 H 6.845864 8.901779 3.349730 7.715262 8.146553 37 H 6.841760 9.064157 4.071614 5.636331 8.036674 38 H 8.041087 10.273480 5.836192 3.489286 9.063508 39 H 6.622189 8.649445 4.892463 3.495360 7.458129 40 H 5.113651 7.185531 2.522723 5.651199 6.186950 41 H 4.224863 4.530431 4.941353 10.740953 4.604358 42 H 7.184549 6.300254 8.291610 14.951847 7.201571 43 H 6.762872 6.169272 7.455340 14.724573 7.046104 44 H 3.255140 3.966814 4.099974 10.999742 4.117017 45 H 2.502611 4.183026 2.764903 9.243806 3.735768 46 H 5.630406 6.945451 2.992430 9.638434 6.652174 47 H 6.629850 7.923925 3.467624 10.533771 7.737185 48 H 6.094500 6.953718 4.181369 11.328564 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206084 4.787698 4.820754 3.915364 4.675144 18 C 6.660402 4.388101 4.276859 3.672043 4.348347 19 C 10.358181 8.983870 8.944991 8.925041 9.262456 20 C 7.370170 5.371396 5.292236 4.935459 5.478753 21 C 8.355622 6.411068 6.535332 6.147797 6.770606 22 C 9.234048 7.494128 7.604141 7.346406 7.885147 23 C 9.239059 7.691972 7.643400 7.547168 7.933271 24 C 8.355054 6.849507 6.613085 6.601598 6.869282 25 C 7.379525 5.649081 5.356435 5.239246 5.559539 26 C 3.316251 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772100 4.662100 29 C 4.720396 5.084928 4.352898 5.125935 5.100761 30 C 4.405554 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113914 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865434 3.577863 4.880653 5.914856 34 H 4.332836 2.645473 1.924004 2.496190 3.096276 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126061 5.746091 5.880044 4.951643 5.674296 37 H 8.595706 6.557786 6.822905 6.312846 7.049853 38 H 10.069751 8.353925 8.565224 8.278072 8.865378 39 H 8.606217 7.310135 6.956999 7.078422 7.210524 40 H 6.832113 5.163039 4.640592 4.613825 4.785018 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553791 6.132875 5.436723 6.177139 6.065357 43 H 5.064017 5.079076 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543671 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875677 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969607 12.752481 9.104711 31 C 4.530559 6.854912 6.616140 11.508982 7.774887 32 H 6.732516 7.881488 6.995813 8.833151 7.081983 33 H 5.738242 7.638312 7.222412 11.280753 8.078417 34 H 2.456342 4.208235 3.193653 7.119452 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057947 9.637378 13.955934 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395145 5.153363 5.022544 9.905025 6.144474 45 H 2.546481 3.916781 3.536381 8.150691 4.488625 46 H 2.767613 4.804081 4.193189 8.574682 5.087842 47 H 2.691683 4.484084 4.393338 9.424749 5.576530 48 H 3.436137 5.708150 5.405111 10.243404 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051077 7.944763 6.731767 27 C 8.715142 9.626733 9.389010 8.169855 7.082020 28 C 10.098549 11.010797 10.749378 9.508540 8.444377 29 C 10.856270 11.868250 11.733483 10.547278 9.401764 30 C 10.335027 11.446581 11.474313 10.382462 9.148603 31 C 8.979827 10.114779 10.203107 9.163144 7.898184 32 H 7.841790 8.290656 8.035528 7.286055 6.779487 33 H 9.094834 10.055942 10.113120 9.207943 8.153752 34 H 5.126629 6.019100 5.867296 4.751566 3.563631 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697490 7.426862 6.440298 42 H 11.933865 12.934984 12.771598 11.564899 10.440977 43 H 11.062546 12.226340 12.337342 11.291449 10.024922 44 H 7.106647 8.266953 8.584620 7.808177 6.570875 45 H 5.425575 6.531681 6.839290 6.122479 4.929056 46 H 6.445983 7.431454 7.308707 6.148432 4.918939 47 H 6.776861 7.930188 8.081777 7.112769 5.802185 48 H 7.834090 8.936222 8.936438 7.821889 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508009 7.280132 7.282970 33 H 3.139219 3.621661 4.036804 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342888 9.153837 10.523877 11.167565 10.521968 38 H 10.066868 10.649191 12.035370 12.863337 12.395632 39 H 8.171906 8.212950 9.498113 10.629514 10.606111 40 H 5.914415 6.148789 7.488476 8.494819 8.333460 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323267 3.655697 4.738552 5.443708 5.226122 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951179 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851831 8.679535 8.565710 5.249571 5.203898 37 H 9.143909 8.289926 9.273592 5.652634 6.815313 38 H 11.048051 9.038321 10.897425 7.041299 8.943659 39 H 9.463322 7.351660 9.479841 5.038520 8.087409 40 H 7.142086 6.430483 7.563329 2.781880 5.629950 41 H 3.369128 5.308145 4.159717 3.167093 4.521332 42 H 3.390762 8.069719 4.830283 6.932729 6.061383 43 H 2.135737 8.075735 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575764 45 H 4.102273 4.582244 3.800278 2.549820 3.015032 46 H 4.249163 7.395448 6.230513 2.672558 3.062344 47 H 4.431903 8.581356 6.845223 3.908535 2.517635 48 H 3.069274 7.893230 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819081 10.110480 7.368306 5.462764 42 H 11.093418 12.250863 13.935310 11.606005 9.513810 43 H 9.719744 11.166013 13.144040 11.567549 9.251547 44 H 6.045250 7.113574 9.073858 8.325045 6.127943 45 H 4.822895 5.519191 7.348694 6.698150 4.618169 46 H 5.815413 6.883755 8.458292 6.373347 4.036086 47 H 5.374408 6.967079 8.861962 7.529214 5.141361 48 H 6.704211 8.114516 9.926686 8.087058 5.700456 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518985 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496667 6.399377 6.061009 4.768274 4.400704 47 H 4.899461 6.879769 5.990691 4.923653 4.818291 48 H 3.557228 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822249065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000014 -0.000011 0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2817 2697. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 -0.000000956 -0.000000820 2 9 -0.000000023 -0.000000192 -0.000000184 3 9 0.000000930 0.000001281 0.000000551 4 8 0.000000197 0.000000334 0.000000120 5 7 -0.000000521 0.000000285 0.000000470 6 7 -0.000000653 0.000000348 0.000000786 7 7 -0.000000901 0.000000749 0.000001011 8 7 0.000000034 -0.000000393 -0.000000199 9 7 -0.000000270 -0.000000121 0.000000149 10 6 -0.000000887 0.000000522 0.000001057 11 6 -0.000000602 0.000000504 0.000000740 12 6 -0.000000462 -0.000000120 0.000000210 13 6 0.000000183 0.000000170 0.000000006 14 6 0.000000264 -0.000000310 -0.000000336 15 6 0.000000816 -0.000000139 -0.000000544 16 6 0.000000005 -0.000000447 -0.000000527 17 6 -0.000000122 -0.000000995 -0.000000703 18 6 -0.000000099 -0.000000633 -0.000000443 19 6 -0.000000282 -0.000000170 0.000000025 20 6 -0.000000136 -0.000000505 -0.000000393 21 6 -0.000000455 -0.000000719 -0.000000488 22 6 -0.000000487 -0.000000626 -0.000000241 23 6 -0.000000260 -0.000000272 -0.000000162 24 6 -0.000000036 -0.000000008 -0.000000163 25 6 0.000000032 -0.000000161 -0.000000081 26 6 0.000000334 0.000000296 0.000000118 27 6 0.000000532 0.000000706 0.000000278 28 6 0.000000714 0.000000892 0.000000397 29 6 0.000000654 0.000000757 0.000000274 30 6 0.000000423 0.000000379 0.000000059 31 6 0.000000276 0.000000153 0.000000035 32 1 -0.000000952 0.000000794 0.000001226 33 1 -0.000000559 0.000000393 0.000000704 34 1 0.000000139 0.000000178 0.000000038 35 1 0.000000158 -0.000000441 -0.000000475 36 1 -0.000000372 -0.000001247 -0.000000838 37 1 -0.000000640 -0.000001008 -0.000000511 38 1 -0.000000693 -0.000000836 -0.000000294 39 1 0.000000197 0.000000239 0.000000111 40 1 0.000000264 0.000000042 -0.000000076 41 1 0.000000590 0.000000831 0.000000364 42 1 0.000000786 0.000000927 0.000000348 43 1 0.000000343 0.000000247 0.000000001 44 1 -0.000000459 -0.000000219 0.000000102 45 1 -0.000000518 -0.000000225 0.000000093 46 1 0.000000849 0.000000072 -0.000000461 47 1 0.000000862 -0.000000373 -0.000000823 48 1 0.000000911 0.000000018 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000032 Search for a local minimum. Step number 244 out of a maximum of 270 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 244 DE= 9.55D-12 DEPred=-1.21D-11 R=-7.90D-01 Trust test=-7.90D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.10414564D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003000 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 0.00000 0.00000 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2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.114817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961550 7.975977 6.687837 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366689 9.389063 -0.064350 4 8 0 1.086731 8.436999 4.451647 5 7 0 1.114460 11.198085 5.101789 6 7 0 2.091482 10.926250 5.993004 7 7 0 2.730187 12.591059 4.598078 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758070 4.204093 11.986488 10 6 0 3.034022 11.786253 5.648973 11 6 0 1.514383 12.187890 4.279504 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352023 7.106933 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180340 7.281644 8.048484 18 6 0 -0.859625 7.036331 7.770413 19 6 0 2.978125 4.688842 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105061 6.381632 10.065758 22 6 0 0.823520 5.805775 10.917171 23 6 0 2.016627 5.283148 10.397744 24 6 0 2.264211 5.348831 9.020059 25 6 0 1.326451 5.924062 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973722 11.838118 6.182015 33 1 0 0.894709 12.578365 3.484231 34 1 0 0.938639 8.021954 5.322108 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730389 7.073646 8.954861 37 1 0 -1.012191 6.804226 10.485767 38 1 0 0.637337 5.764908 11.985036 39 1 0 3.188275 4.946518 8.618748 40 1 0 1.513900 5.969445 7.109677 41 1 0 1.956513 8.704839 2.401822 42 1 0 0.423448 10.832040 -0.994593 43 1 0 -1.610090 11.470826 0.359334 44 1 0 -0.937220 11.094416 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462519 6.499239 3.630771 47 1 0 -2.238519 6.494175 3.634456 48 1 0 -1.357597 7.412352 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905116 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789461 0.000000 5 N 5.432438 3.917681 5.615126 2.836732 0.000000 6 N 5.892371 5.216091 6.255416 3.095428 1.350085 7 N 7.619839 5.391446 5.667728 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192519 9.045849 10.163842 10 C 7.179438 5.892447 6.231687 4.055001 2.080882 11 C 6.601080 4.081218 5.237263 3.779113 1.347518 12 C 4.085565 3.020717 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812575 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535971 4.994580 5.905694 18 C 2.544208 6.351224 8.793632 4.094433 5.323416 19 C 8.192198 11.590950 12.288606 8.010116 9.161436 20 C 3.984200 7.639255 9.498604 4.775619 6.034159 21 C 4.702320 8.726745 10.852339 6.096158 7.023278 22 C 6.076496 9.955768 11.653975 6.985387 7.936014 23 C 6.767347 10.230078 11.244398 6.794671 7.990464 24 C 6.296803 9.323628 9.942859 5.638584 7.133620 25 C 4.981335 8.001718 9.000081 4.499726 6.108574 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942725 5.176544 30 C 6.917091 2.344368 3.608288 4.794485 4.743184 31 C 5.596692 1.356071 4.067210 3.683607 3.709828 32 H 7.954243 6.967474 6.899094 4.785028 3.122804 33 H 6.805571 3.486270 4.993075 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829350 37 H 4.426881 8.731032 11.375552 6.594091 7.267452 38 H 6.775037 10.816691 12.700900 8.005871 8.782149 39 H 7.122246 9.768149 9.788125 5.827922 7.466713 40 H 4.922781 7.383828 7.992978 3.651907 5.615145 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354615 2.554323 4.508660 5.764023 5.476170 44 H 4.164264 2.314247 6.132167 3.359784 2.074628 45 H 3.481069 3.835663 6.773970 2.735912 2.038921 46 H 4.215633 4.653042 5.478085 2.613221 5.170097 47 H 3.470107 4.394506 6.577954 3.936960 5.960059 48 H 4.611237 3.475405 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409222 6.406676 0.000000 9 N 9.158972 11.224365 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908455 0.000000 11 C 2.204736 1.319930 5.655043 11.321341 2.084722 12 C 2.427756 3.601762 3.378377 10.062880 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932298 3.173263 10.363430 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979683 8.013018 2.306442 7.761695 7.296487 18 C 5.196122 7.335221 1.378391 6.864398 6.497904 19 C 8.220320 10.347272 6.488970 1.162684 9.055949 20 C 5.585054 7.826873 2.462587 5.394847 6.797306 21 C 6.485805 8.745921 3.731873 4.832666 7.653218 22 C 7.216261 9.466066 4.877215 3.510043 8.270813 23 C 7.159046 9.356862 5.091051 2.592507 8.116421 24 C 6.348267 8.498289 4.251783 3.513082 7.307340 25 C 5.511372 7.695784 2.870742 4.835946 6.608323 26 C 4.061642 4.396076 4.436534 11.371212 4.692274 27 C 4.445006 4.492914 5.196916 11.546150 4.820961 28 C 5.540767 5.088468 6.546516 12.862530 5.686707 29 C 6.233795 5.569519 7.218166 13.948932 6.370595 30 C 5.967478 5.487220 6.696536 13.814747 6.273235 31 C 4.950140 4.922771 5.370147 12.591627 5.485171 32 H 2.100013 2.149920 6.310272 9.592536 1.081600 33 H 3.233526 2.147043 6.159792 12.272556 3.144870 34 H 3.195948 4.960905 1.948207 8.181639 4.320580 35 H 5.083252 6.149409 3.323127 10.952242 6.148008 36 H 6.845845 8.901759 3.349730 7.715257 8.146533 37 H 6.841695 9.064090 4.071606 5.636332 8.036604 38 H 8.041047 10.273437 5.836188 3.489287 9.063464 39 H 6.622287 8.649546 4.892467 3.495359 7.458239 40 H 5.113754 7.185629 2.522730 5.651199 6.187058 41 H 4.224864 4.530432 4.941353 10.740957 4.604359 42 H 7.184548 6.300251 8.291610 14.951851 7.201569 43 H 6.762871 6.169268 7.455341 14.724580 7.046102 44 H 3.255139 3.966814 4.099978 10.999757 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735766 46 H 5.630408 6.945453 2.992420 9.638417 6.652176 47 H 6.629852 7.923926 3.467617 10.533755 7.737187 48 H 6.094500 6.953718 4.181362 11.328550 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206069 4.787684 4.820748 3.915364 4.675151 18 C 6.660399 4.388097 4.276857 3.672041 4.348345 19 C 10.358206 8.983884 8.944996 8.925040 9.262444 20 C 7.370176 5.371398 5.292237 4.935458 5.478746 21 C 8.355594 6.411044 6.535318 6.147792 6.770606 22 C 9.234030 7.494113 7.604130 7.346401 7.885143 23 C 9.239078 7.691983 7.643404 7.547166 7.933260 24 C 8.355108 6.849542 6.613105 6.601600 6.869264 25 C 7.379577 5.649117 5.356455 5.239248 5.559522 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880652 5.914854 34 H 4.332842 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746074 5.880038 4.951644 5.674305 37 H 8.595645 6.557738 6.822876 6.312836 7.049858 38 H 10.069713 8.353897 8.565206 8.278065 8.865379 39 H 8.606301 7.310189 6.957030 7.078427 7.210501 40 H 6.832199 5.163101 4.640631 4.613831 4.784991 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553788 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314059 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535668 7.917331 11.890658 8.766154 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774887 32 H 6.732517 7.881474 6.995813 8.833191 7.081994 33 H 5.738239 7.638297 7.222409 11.280775 8.078421 34 H 2.456341 4.208231 3.193651 7.119456 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644163 9.878810 44 H 3.395140 5.153346 5.022539 9.905038 6.144475 45 H 2.546479 3.916764 3.536377 8.150704 4.488628 46 H 2.767613 4.804087 4.193185 8.574666 5.087832 47 H 2.691685 4.484097 4.393338 9.424734 5.576525 48 H 3.436137 5.708157 5.405109 10.243392 6.527923 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944781 6.731785 27 C 8.715128 9.626721 9.389012 8.169872 7.082037 28 C 10.098535 11.010785 10.749380 9.508555 8.444393 29 C 10.856256 11.868239 11.733485 10.547294 9.401779 30 C 10.335014 11.446571 11.474316 10.382478 9.148619 31 C 8.979813 10.114770 10.203111 9.163161 7.898201 32 H 7.841757 8.290635 8.035559 7.286135 6.779560 33 H 9.094807 10.055926 10.113137 9.207990 8.153796 34 H 5.126615 6.019089 5.867299 4.751586 3.563654 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269419 9.066390 8.697491 7.426879 6.440316 42 H 11.933851 12.934973 12.771600 11.564914 10.440991 43 H 11.062534 12.226331 12.337345 11.291464 10.024938 44 H 7.106624 8.266937 8.584629 7.808208 6.570906 45 H 5.425550 6.531665 6.839301 6.122515 4.929094 46 H 6.445980 7.431448 7.308691 6.148408 4.918916 47 H 6.776869 7.930190 8.081764 7.112742 5.802158 48 H 7.834088 8.936217 8.936426 7.821872 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665721 6.508008 7.280130 7.282968 33 H 3.139216 3.621659 4.036801 4.063076 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342861 9.153810 10.523851 11.167539 10.521942 38 H 10.066850 10.649172 12.035350 12.863318 12.395615 39 H 8.171936 8.212979 9.498142 10.629541 10.606138 40 H 5.914449 6.148824 7.488507 8.494848 8.333489 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655701 4.738557 5.443713 5.226126 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951188 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679514 8.565691 5.249567 5.203898 37 H 9.143882 8.289854 9.273535 5.652608 6.815304 38 H 11.048034 9.038274 10.897390 7.041281 8.943654 39 H 9.463350 7.351785 9.479915 5.038552 8.087417 40 H 7.142116 6.430599 7.563404 2.781928 5.629958 41 H 3.369128 5.308146 4.159716 3.167092 4.521331 42 H 3.390762 8.069717 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155194 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015036 46 H 4.249167 7.395451 6.230514 2.672551 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738728 3.764917 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757936 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110460 7.368337 5.462801 42 H 11.093415 12.250837 13.935291 11.606031 9.513838 43 H 9.719740 11.165987 13.144023 11.567576 9.251574 44 H 6.045230 7.113526 9.073830 8.325094 6.127997 45 H 4.822876 5.519139 7.348665 6.698204 4.618233 46 H 5.815420 6.883758 8.458290 6.373316 4.036050 47 H 5.374424 6.967099 8.861972 7.529177 5.141318 48 H 6.704220 8.114518 9.926685 8.087037 5.700433 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496670 6.399382 6.061013 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923653 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820788907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000011 -0.000014 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3643 724. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000000988 -0.000000711 2 9 0.000000027 -0.000000204 -0.000000161 3 9 0.000000959 0.000001261 0.000000546 4 8 0.000000269 0.000000308 0.000000180 5 7 -0.000000628 0.000000181 0.000000643 6 7 -0.000000759 0.000000369 0.000000592 7 7 -0.000000684 0.000000672 0.000001147 8 7 0.000000069 -0.000000297 -0.000000464 9 7 -0.000000362 -0.000000046 0.000000069 10 6 -0.000000785 0.000000737 0.000000988 11 6 -0.000000697 0.000000373 0.000000784 12 6 -0.000000305 0.000000015 0.000000146 13 6 0.000000016 0.000000001 0.000000019 14 6 0.000000292 -0.000000190 -0.000000436 15 6 0.000000727 -0.000000120 -0.000000557 16 6 0.000000203 -0.000000533 -0.000000399 17 6 -0.000000356 -0.000000966 -0.000000684 18 6 -0.000000129 -0.000000585 -0.000000501 19 6 -0.000000288 -0.000000177 0.000000004 20 6 -0.000000207 -0.000000507 -0.000000268 21 6 -0.000000434 -0.000000786 -0.000000308 22 6 -0.000000487 -0.000000666 -0.000000314 23 6 -0.000000217 -0.000000307 -0.000000036 24 6 0.000000096 -0.000000057 0.000000073 25 6 0.000000079 -0.000000112 -0.000000240 26 6 0.000000269 0.000000334 0.000000085 27 6 0.000000552 0.000000685 0.000000296 28 6 0.000000720 0.000000920 0.000000336 29 6 0.000000652 0.000000750 0.000000273 30 6 0.000000391 0.000000378 0.000000120 31 6 0.000000211 0.000000186 -0.000000025 32 1 -0.000000967 0.000000775 0.000001226 33 1 -0.000000592 0.000000443 0.000000661 34 1 0.000000163 0.000000158 0.000000065 35 1 0.000000179 -0.000000426 -0.000000470 36 1 -0.000000389 -0.000001228 -0.000000854 37 1 -0.000000623 -0.000001060 -0.000000537 38 1 -0.000000697 -0.000000851 -0.000000350 39 1 0.000000223 0.000000263 0.000000080 40 1 0.000000289 0.000000069 -0.000000142 41 1 0.000000602 0.000000818 0.000000367 42 1 0.000000794 0.000000931 0.000000336 43 1 0.000000359 0.000000241 0.000000013 44 1 -0.000000519 -0.000000216 0.000000088 45 1 -0.000000542 -0.000000262 0.000000098 46 1 0.000000897 0.000000056 -0.000000443 47 1 0.000000887 -0.000000361 -0.000000822 48 1 0.000000911 0.000000019 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000034 Search for a local minimum. Step number 245 out of a maximum of 270 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 245 DE= 1.50D-11 DEPred=-1.11D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.29570365D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.185766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975960 6.687832 2 9 0 -2.023073 10.801313 2.789515 3 9 0 2.366676 9.389048 -0.064358 4 8 0 1.086726 8.436991 4.451642 5 7 0 1.114474 11.198074 5.101789 6 7 0 2.091496 10.926230 5.993001 7 7 0 2.730213 12.591035 4.598075 8 7 0 -0.482873 7.381293 6.490173 9 7 0 3.758082 4.204127 11.986495 10 6 0 3.034044 11.786224 5.648969 11 6 0 1.514404 12.187876 4.279503 12 6 0 -0.113713 10.439112 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352042 7.106942 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180349 7.281626 8.048478 18 6 0 -0.859630 7.036327 7.770413 19 6 0 2.978134 4.688869 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105087 6.381589 10.065753 22 6 0 0.823498 5.805739 10.917168 23 6 0 2.016632 5.283167 10.397748 24 6 0 2.264239 5.348896 9.020069 25 6 0 1.326475 5.924118 8.176601 26 6 0 0.056268 9.652057 2.717139 27 6 0 1.174310 9.306643 1.956443 28 6 0 1.280404 9.737405 0.642398 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866135 0.781477 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973745 11.838080 6.182008 33 1 0 0.894732 12.578358 3.484233 34 1 0 0.938635 8.021951 5.322107 35 1 0 -2.212218 8.961760 4.133341 36 1 0 -2.730401 7.073620 8.954852 37 1 0 -1.012239 6.804138 10.485758 38 1 0 0.637296 5.764836 11.985027 39 1 0 3.188324 4.946625 8.618764 40 1 0 1.513942 5.969535 7.109691 41 1 0 1.956503 8.704826 2.401815 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470837 0.359340 44 1 0 -0.937207 11.094421 4.812066 45 1 0 -0.271816 10.114799 6.132280 46 1 0 -0.462539 6.499243 3.630764 47 1 0 -2.238539 6.494189 3.634459 48 1 0 -1.357619 7.412363 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905126 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432459 3.917683 5.615127 2.836731 0.000000 6 N 5.892390 5.216091 6.255417 3.095426 1.350085 7 N 7.619861 5.391449 5.667729 4.469740 2.191958 8 N 2.556675 5.269120 7.423805 2.780961 4.364281 9 N 9.351798 12.709409 13.192516 9.045843 10.163815 10 C 7.179458 5.892449 6.231688 4.054997 2.080883 11 C 6.601102 4.081221 5.237264 3.779111 1.347518 12 C 4.085586 3.020716 5.826395 2.423344 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718243 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994584 5.905709 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590942 12.288603 8.010111 9.161411 20 C 3.984201 7.639253 9.498605 4.775619 6.034152 21 C 4.702319 8.726757 10.852353 6.096174 7.023304 22 C 6.076496 9.955776 11.653987 6.985399 7.936030 23 C 6.767349 10.230072 11.244397 6.794667 7.990444 24 C 6.296806 9.323611 9.942844 5.638563 7.133566 25 C 4.981338 8.001700 9.000065 4.499703 6.108521 26 C 5.261462 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833950 3.618052 2.350530 4.942726 5.176546 30 C 6.917096 2.344368 3.608288 4.794485 4.743186 31 C 5.596699 1.356071 4.067210 3.683607 3.709829 32 H 7.954262 6.967476 6.899095 4.785024 3.122805 33 H 6.805594 3.486275 4.993076 4.257190 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239295 10.615439 6.058724 6.829370 37 H 4.426880 8.731058 11.375578 6.594120 7.267511 38 H 6.775036 10.816706 12.700920 8.005891 8.782184 39 H 7.122249 9.768121 9.788097 5.827887 7.466631 40 H 4.922786 7.383798 7.992947 3.651859 5.615057 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867643 4.506202 2.593014 5.986459 6.146332 43 H 7.354621 2.554323 4.508660 5.764023 5.476172 44 H 4.164289 2.314246 6.132165 3.359784 2.074628 45 H 3.481091 3.835660 6.773970 2.735913 2.038921 46 H 4.215621 4.653039 5.478080 2.613222 5.170096 47 H 3.470085 4.394506 6.577953 3.936960 5.960058 48 H 4.611225 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406666 0.000000 9 N 9.158938 11.224325 7.634765 0.000000 10 C 1.321493 1.358091 5.699100 9.908414 0.000000 11 C 2.204736 1.319930 5.655035 11.321310 2.084722 12 C 2.427756 3.601762 3.378371 10.062864 3.467303 13 C 3.305712 4.411514 2.978561 10.030036 4.294136 14 C 4.601689 5.898796 2.479989 10.056641 5.722393 15 C 5.736606 6.932297 3.173270 10.363444 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979698 8.013034 2.306442 7.761697 7.296502 18 C 5.196122 7.335222 1.378391 6.864399 6.497903 19 C 8.220289 10.347237 6.488971 1.162684 9.055911 20 C 5.585043 7.826863 2.462587 5.394847 6.797294 21 C 6.485834 8.745950 3.731877 4.832666 7.653248 22 C 7.216278 9.466083 4.877218 3.510043 8.270830 23 C 7.159020 9.356834 5.091051 2.592506 8.116390 24 C 6.348200 8.498220 4.251780 3.513082 7.307265 25 C 5.511306 7.695720 2.870738 4.835946 6.608253 26 C 4.061642 4.396077 4.436533 11.371206 4.692275 27 C 4.445007 4.492914 5.196915 11.546146 4.820962 28 C 5.540769 5.088470 6.546516 12.862526 5.686709 29 C 6.233797 5.569522 7.218165 13.948927 6.370598 30 C 5.967479 5.487224 6.696535 13.814741 6.273238 31 C 4.950141 4.922774 5.370145 12.591621 5.485173 32 H 2.100013 2.149920 6.310258 9.592487 1.081600 33 H 3.233526 2.147043 6.159785 12.272529 3.144870 34 H 3.195938 4.960897 1.948206 8.181634 4.320571 35 H 5.083250 6.149410 3.323127 10.952241 6.148007 36 H 6.845864 8.901780 3.349730 7.715262 8.146553 37 H 6.841760 9.064157 4.071614 5.636331 8.036674 38 H 8.041086 10.273479 5.836192 3.489286 9.063507 39 H 6.622185 8.649439 4.892463 3.495360 7.458123 40 H 5.113647 7.185526 2.522723 5.651199 6.186945 41 H 4.224864 4.530431 4.941353 10.740953 4.604359 42 H 7.184550 6.300255 8.291609 14.951847 7.201572 43 H 6.762873 6.169273 7.455340 14.724573 7.046105 44 H 3.255140 3.966814 4.099974 10.999742 4.117017 45 H 2.502611 4.183026 2.764903 9.243806 3.735768 46 H 5.630405 6.945450 2.992431 9.638435 6.652173 47 H 6.629850 7.923925 3.467625 10.533772 7.737184 48 H 6.094500 6.953718 4.181370 11.328565 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206085 4.787699 4.820754 3.915364 4.675144 18 C 6.660401 4.388101 4.276859 3.672043 4.348348 19 C 10.358178 8.983869 8.944990 8.925041 9.262457 20 C 7.370169 5.371395 5.292236 4.935459 5.478753 21 C 8.355622 6.411068 6.535333 6.147797 6.770607 22 C 9.234047 7.494128 7.604141 7.346406 7.885147 23 C 9.239056 7.691972 7.643400 7.547168 7.933272 24 C 8.355051 6.849506 6.613085 6.601598 6.869283 25 C 7.379523 5.649080 5.356434 5.239246 5.559540 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720396 5.084928 4.352898 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424036 4.641586 31 C 3.710745 3.113914 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332835 2.645473 1.924004 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126062 5.746092 5.880045 4.951643 5.674296 37 H 8.595706 6.557786 6.822906 6.312846 7.049853 38 H 10.069750 8.353926 8.565224 8.278072 8.865379 39 H 8.606213 7.310133 6.956998 7.078422 7.210525 40 H 6.832110 5.163037 4.640590 4.613825 4.785019 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553791 6.132875 5.436723 6.177139 6.065357 43 H 5.064018 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543671 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314054 6.775111 27 C 4.875677 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969607 12.752481 9.104711 31 C 4.530559 6.854912 6.616140 11.508981 7.774887 32 H 6.732515 7.881488 6.995811 8.833147 7.081981 33 H 5.738242 7.638313 7.222412 11.280751 8.078416 34 H 2.456342 4.208235 3.193652 7.119452 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057947 9.637378 13.955933 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395145 5.153365 5.022545 9.905024 6.144474 45 H 2.546481 3.916782 3.536381 8.150690 4.488625 46 H 2.767613 4.804081 4.193189 8.574683 5.087842 47 H 2.691683 4.484084 4.393338 9.424750 5.576531 48 H 3.436137 5.708150 5.405111 10.243405 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051076 7.944763 6.731766 27 C 8.715142 9.626733 9.389009 8.169854 7.082019 28 C 10.098550 11.010797 10.749378 9.508539 8.444376 29 C 10.856270 11.868250 11.733482 10.547278 9.401763 30 C 10.335027 11.446581 11.474313 10.382462 9.148603 31 C 8.979827 10.114779 10.203107 9.163144 7.898183 32 H 7.841788 8.290653 8.035524 7.286049 6.779483 33 H 9.094833 10.055942 10.113119 9.207940 8.153750 34 H 5.126629 6.019100 5.867295 4.751566 3.563630 35 H 6.803734 8.074426 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066402 8.697489 7.426861 6.440298 42 H 11.933865 12.934984 12.771597 11.564898 10.440976 43 H 11.062546 12.226340 12.337342 11.291448 10.024922 44 H 7.106648 8.266953 8.584619 7.808176 6.570874 45 H 5.425575 6.531681 6.839289 6.122477 4.929055 46 H 6.445983 7.431455 7.308708 6.148433 4.918940 47 H 6.776861 7.930188 8.081778 7.112770 5.802186 48 H 7.834091 8.936222 8.936439 7.821889 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280133 7.282971 33 H 3.139218 3.621660 4.036803 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030536 9.211748 37 H 8.342889 9.153838 10.523878 11.167566 10.521969 38 H 10.066868 10.649192 12.035370 12.863337 12.395632 39 H 8.171905 8.212949 9.498112 10.629513 10.606110 40 H 5.914414 6.148788 7.488475 8.494818 8.333459 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323267 3.655697 4.738552 5.443708 5.226121 47 H 4.009956 4.730029 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951178 4.913304 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851832 8.679535 8.565711 5.249571 5.203898 37 H 9.143910 8.289926 9.273593 5.652635 6.815313 38 H 11.048051 9.038320 10.897425 7.041299 8.943659 39 H 9.463321 7.351654 9.479837 5.038519 8.087409 40 H 7.142085 6.430478 7.563326 2.781878 5.629950 41 H 3.369128 5.308145 4.159716 3.167093 4.521332 42 H 3.390762 8.069721 4.830283 6.932729 6.061383 43 H 2.135737 8.075736 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015032 46 H 4.249163 7.395447 6.230513 2.672558 3.062344 47 H 4.431903 8.581355 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316976 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819081 10.110481 7.368305 5.462763 42 H 11.093418 12.250864 13.935310 11.606004 9.513809 43 H 9.719745 11.166013 13.144040 11.567548 9.251547 44 H 6.045251 7.113575 9.073859 8.325043 6.127941 45 H 4.822896 5.519192 7.348695 6.698148 4.618168 46 H 5.815412 6.883755 8.458292 6.373348 4.036087 47 H 5.374407 6.967079 8.861962 7.529216 5.141363 48 H 6.704211 8.114516 9.926687 8.087060 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496667 6.399376 6.061009 4.768275 4.400704 47 H 4.899460 6.879769 5.990691 4.923653 4.818291 48 H 3.557227 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822571667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000012 -0.000011 0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 727 43. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 -0.000000958 -0.000000822 2 9 -0.000000016 -0.000000192 -0.000000187 3 9 0.000000932 0.000001281 0.000000550 4 8 0.000000194 0.000000345 0.000000109 5 7 -0.000000507 0.000000310 0.000000429 6 7 -0.000000633 0.000000329 0.000000833 7 7 -0.000000955 0.000000731 0.000000984 8 7 0.000000055 -0.000000384 -0.000000198 9 7 -0.000000272 -0.000000122 0.000000149 10 6 -0.000000882 0.000000516 0.000001064 11 6 -0.000000591 0.000000547 0.000000733 12 6 -0.000000478 -0.000000136 0.000000202 13 6 0.000000197 0.000000174 0.000000006 14 6 0.000000261 -0.000000322 -0.000000322 15 6 0.000000804 -0.000000139 -0.000000547 16 6 -0.000000039 -0.000000445 -0.000000538 17 6 -0.000000125 -0.000000982 -0.000000713 18 6 -0.000000120 -0.000000649 -0.000000425 19 6 -0.000000289 -0.000000165 0.000000017 20 6 -0.000000133 -0.000000498 -0.000000400 21 6 -0.000000448 -0.000000727 -0.000000466 22 6 -0.000000462 -0.000000636 -0.000000254 23 6 -0.000000279 -0.000000260 -0.000000169 24 6 -0.000000043 -0.000000007 -0.000000139 25 6 0.000000057 -0.000000173 -0.000000074 26 6 0.000000330 0.000000303 0.000000118 27 6 0.000000537 0.000000708 0.000000274 28 6 0.000000707 0.000000893 0.000000398 29 6 0.000000651 0.000000762 0.000000276 30 6 0.000000430 0.000000376 0.000000057 31 6 0.000000266 0.000000151 0.000000033 32 1 -0.000000944 0.000000793 0.000001232 33 1 -0.000000548 0.000000381 0.000000721 34 1 0.000000137 0.000000173 0.000000049 35 1 0.000000163 -0.000000441 -0.000000473 36 1 -0.000000369 -0.000001246 -0.000000838 37 1 -0.000000648 -0.000001005 -0.000000511 38 1 -0.000000694 -0.000000834 -0.000000304 39 1 0.000000191 0.000000238 0.000000109 40 1 0.000000262 0.000000041 -0.000000087 41 1 0.000000591 0.000000830 0.000000365 42 1 0.000000786 0.000000926 0.000000351 43 1 0.000000345 0.000000245 0.000000001 44 1 -0.000000461 -0.000000221 0.000000102 45 1 -0.000000512 -0.000000221 0.000000098 46 1 0.000000853 0.000000070 -0.000000460 47 1 0.000000864 -0.000000377 -0.000000826 48 1 0.000000911 0.000000018 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000035 Search for a local minimum. Step number 246 out of a maximum of 270 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 246 DE= 1.73D-11 DEPred=-1.19D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.39465176D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003186 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.238205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975978 6.687837 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366690 9.389063 -0.064350 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114459 11.198086 5.101789 6 7 0 2.091482 10.926252 5.993004 7 7 0 2.730186 12.591061 4.598077 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758069 4.204091 11.986488 10 6 0 3.034022 11.786254 5.648972 11 6 0 1.514382 12.187891 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352023 7.106933 3.450614 16 6 0 -1.466689 7.890381 5.802418 17 6 0 -2.180339 7.281645 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688841 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105060 6.381633 10.065758 22 6 0 0.823521 5.805775 10.917172 23 6 0 2.016627 5.283147 10.397744 24 6 0 2.264210 5.348829 9.020059 25 6 0 1.326451 5.924061 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973722 11.838119 6.182013 33 1 0 0.894708 12.578365 3.484231 34 1 0 0.938639 8.021955 5.322108 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730388 7.073647 8.954862 37 1 0 -1.012190 6.804227 10.485767 38 1 0 0.637337 5.764909 11.985036 39 1 0 3.188274 4.946516 8.618748 40 1 0 1.513899 5.969443 7.109677 41 1 0 1.956514 8.704840 2.401822 42 1 0 0.423449 10.832040 -0.994593 43 1 0 -1.610090 11.470825 0.359334 44 1 0 -0.937221 11.094416 4.812065 45 1 0 -0.271822 10.114800 6.132280 46 1 0 -0.462518 6.499239 3.630771 47 1 0 -2.238518 6.494175 3.634456 48 1 0 -1.357596 7.412351 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789461 0.000000 5 N 5.432437 3.917681 5.615125 2.836732 0.000000 6 N 5.892370 5.216091 6.255415 3.095429 1.350085 7 N 7.619839 5.391445 5.667728 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364291 9 N 9.351797 12.709417 13.192519 9.045849 10.163844 10 C 7.179437 5.892447 6.231686 4.055001 2.080882 11 C 6.601079 4.081218 5.237263 3.779114 1.347518 12 C 4.085565 3.020717 5.826394 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812576 5.602848 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535971 4.994580 5.905694 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590950 12.288606 8.010117 9.161437 20 C 3.984200 7.639255 9.498604 4.775619 6.034160 21 C 4.702320 8.726745 10.852339 6.096158 7.023278 22 C 6.076496 9.955768 11.653975 6.985387 7.936015 23 C 6.767347 10.230078 11.244398 6.794671 7.990466 24 C 6.296803 9.323629 9.942860 5.638585 7.133622 25 C 4.981335 8.001718 9.000081 4.499727 6.108575 26 C 5.261456 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643858 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833946 3.618052 2.350530 4.942725 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743184 31 C 5.596691 1.356071 4.067210 3.683607 3.709827 32 H 7.954243 6.967474 6.899092 4.785028 3.122804 33 H 6.805570 3.486269 4.993076 4.257191 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829350 37 H 4.426881 8.731031 11.375551 6.594090 7.267452 38 H 6.775037 10.816691 12.700899 8.005871 8.782149 39 H 7.122246 9.768150 9.788126 5.827923 7.466715 40 H 4.922781 7.383829 7.992979 3.651908 5.615147 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354614 2.554323 4.508660 5.764023 5.476169 44 H 4.164262 2.314248 6.132167 3.359784 2.074628 45 H 3.481068 3.835663 6.773969 2.735911 2.038921 46 H 4.215634 4.653043 5.478085 2.613222 5.170098 47 H 3.470108 4.394506 6.577954 3.936960 5.960059 48 H 4.611238 3.475405 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158974 11.224368 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908459 0.000000 11 C 2.204736 1.319930 5.655044 11.321343 2.084722 12 C 2.427756 3.601762 3.378377 10.062881 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932298 3.173262 10.363430 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979683 8.013018 2.306442 7.761695 7.296487 18 C 5.196123 7.335222 1.378391 6.864398 6.497905 19 C 8.220323 10.347275 6.488970 1.162684 9.055952 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485806 8.745922 3.731873 4.832666 7.653219 22 C 7.216262 9.466067 4.877215 3.510043 8.270814 23 C 7.159048 9.356864 5.091051 2.592507 8.116423 24 C 6.348270 8.498292 4.251783 3.513082 7.307344 25 C 5.511374 7.695787 2.870742 4.835946 6.608326 26 C 4.061641 4.396075 4.436534 11.371212 4.692274 27 C 4.445005 4.492913 5.196916 11.546151 4.820961 28 C 5.540766 5.088467 6.546517 12.862531 5.686706 29 C 6.233795 5.569518 7.218166 13.948932 6.370594 30 C 5.967477 5.487219 6.696536 13.814747 6.273234 31 C 4.950140 4.922770 5.370147 12.591628 5.485170 32 H 2.100013 2.149920 6.310273 9.592540 1.081600 33 H 3.233526 2.147043 6.159792 12.272558 3.144870 34 H 3.195948 4.960906 1.948207 8.181639 4.320581 35 H 5.083253 6.149409 3.323127 10.952242 6.148008 36 H 6.845845 8.901758 3.349730 7.715257 8.146533 37 H 6.841695 9.064090 4.071606 5.636332 8.036604 38 H 8.041048 10.273438 5.836188 3.489287 9.063465 39 H 6.622290 8.649550 4.892467 3.495359 7.458243 40 H 5.113757 7.185632 2.522730 5.651199 6.187061 41 H 4.224863 4.530432 4.941353 10.740957 4.604359 42 H 7.184547 6.300250 8.291610 14.951851 7.201568 43 H 6.762871 6.169267 7.455341 14.724580 7.046101 44 H 3.255139 3.966814 4.099978 10.999757 4.117016 45 H 2.502610 4.183025 2.764911 9.243822 3.735767 46 H 5.630408 6.945454 2.992419 9.638416 6.652177 47 H 6.629853 7.923926 3.467616 10.533754 7.737187 48 H 6.094500 6.953718 4.181362 11.328549 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206068 4.787683 4.820748 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358208 8.983885 8.944997 8.925040 9.262443 20 C 7.370177 5.371398 5.292237 4.935458 5.478746 21 C 8.355595 6.411044 6.535318 6.147792 6.770606 22 C 9.234031 7.494113 7.604130 7.346401 7.885143 23 C 9.239080 7.691984 7.643405 7.547166 7.933260 24 C 8.355110 6.849543 6.613105 6.601600 6.869264 25 C 7.379579 5.649118 5.356456 5.239248 5.559521 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100764 30 C 4.405550 4.397897 3.851229 4.424036 4.641589 31 C 3.710741 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332843 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746074 5.880038 4.951644 5.674305 37 H 8.595645 6.557737 6.822876 6.312836 7.049858 38 H 10.069714 8.353897 8.565206 8.278065 8.865379 39 H 8.606304 7.310190 6.957031 7.078427 7.210500 40 H 6.832202 5.163102 4.640632 4.613831 4.784990 41 H 3.981558 3.819016 2.722644 3.864016 3.820954 42 H 5.553788 6.132876 5.436723 6.177140 6.065360 43 H 5.064013 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732518 7.881474 6.995815 8.833194 7.081996 33 H 5.738238 7.638296 7.222409 11.280776 8.078422 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186011 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791644 6.922746 42 H 7.643646 10.057945 9.637376 13.955937 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153345 5.022539 9.905038 6.144475 45 H 2.546479 3.916764 3.536377 8.150705 4.488628 46 H 2.767613 4.804087 4.193185 8.574665 5.087832 47 H 2.691685 4.484098 4.393338 9.424733 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944782 6.731785 27 C 8.715128 9.626721 9.389012 8.169872 7.082038 28 C 10.098535 11.010785 10.749380 9.508556 8.444393 29 C 10.856256 11.868239 11.733485 10.547294 9.401780 30 C 10.335014 11.446572 11.474317 10.382479 9.148620 31 C 8.979813 10.114770 10.203111 9.163162 7.898201 32 H 7.841759 8.290637 8.035563 7.286139 6.779563 33 H 9.094808 10.055926 10.113139 9.207992 8.153798 34 H 5.126614 6.019089 5.867299 4.751586 3.563655 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269419 9.066390 8.697491 7.426879 6.440317 42 H 11.933851 12.934973 12.771600 11.564914 10.440992 43 H 11.062534 12.226331 12.337346 11.291465 10.024938 44 H 7.106624 8.266937 8.584630 7.808209 6.570907 45 H 5.425550 6.531665 6.839301 6.122516 4.929095 46 H 6.445980 7.431448 7.308691 6.148407 4.918915 47 H 6.776868 7.930190 8.081764 7.112741 5.802157 48 H 7.834088 8.936217 8.936426 7.821871 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508007 7.280128 7.282967 33 H 3.139216 3.621659 4.036801 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342860 9.153810 10.523850 11.167539 10.521942 38 H 10.066849 10.649172 12.035350 12.863318 12.395615 39 H 8.171937 8.212980 9.498142 10.629542 10.606139 40 H 5.914450 6.148825 7.488508 8.494849 8.333490 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738557 5.443714 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951189 4.913309 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679515 8.565690 5.249567 5.203898 37 H 9.143882 8.289854 9.273535 5.652607 6.815304 38 H 11.048034 9.038276 10.897390 7.041281 8.943654 39 H 9.463351 7.351789 9.479918 5.038553 8.087417 40 H 7.142117 6.430603 7.563406 2.781929 5.629958 41 H 3.369128 5.308146 4.159716 3.167092 4.521331 42 H 3.390762 8.069716 4.830280 6.932728 6.061382 43 H 2.135737 8.075732 4.155194 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015036 46 H 4.249168 7.395451 6.230514 2.672550 3.062344 47 H 4.431904 8.581358 6.845221 3.908530 2.517634 48 H 3.069277 7.893230 5.738728 3.764916 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110460 7.368338 5.462802 42 H 11.093415 12.250837 13.935291 11.606032 9.513839 43 H 9.719740 11.165987 13.144023 11.567576 9.251575 44 H 6.045229 7.113525 9.073830 8.325096 6.127998 45 H 4.822875 5.519138 7.348664 6.698205 4.618234 46 H 5.815421 6.883758 8.458289 6.373315 4.036049 47 H 5.374424 6.967099 8.861972 7.529176 5.141317 48 H 6.704220 8.114518 9.926684 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399382 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820566284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000012 -0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000000991 -0.000000709 2 9 0.000000026 -0.000000205 -0.000000158 3 9 0.000000959 0.000001260 0.000000546 4 8 0.000000274 0.000000301 0.000000185 5 7 -0.000000660 0.000000155 0.000000670 6 7 -0.000000765 0.000000386 0.000000556 7 7 -0.000000639 0.000000680 0.000001180 8 7 0.000000069 -0.000000308 -0.000000471 9 7 -0.000000360 -0.000000046 0.000000071 10 6 -0.000000777 0.000000753 0.000000979 11 6 -0.000000698 0.000000344 0.000000791 12 6 -0.000000297 0.000000026 0.000000146 13 6 0.000000010 -0.000000002 0.000000021 14 6 0.000000289 -0.000000183 -0.000000441 15 6 0.000000726 -0.000000117 -0.000000556 16 6 0.000000208 -0.000000528 -0.000000390 17 6 -0.000000359 -0.000000971 -0.000000690 18 6 -0.000000124 -0.000000574 -0.000000494 19 6 -0.000000282 -0.000000182 0.000000011 20 6 -0.000000207 -0.000000509 -0.000000267 21 6 -0.000000441 -0.000000782 -0.000000317 22 6 -0.000000504 -0.000000658 -0.000000306 23 6 -0.000000208 -0.000000312 -0.000000033 24 6 0.000000099 -0.000000057 0.000000057 25 6 0.000000070 -0.000000106 -0.000000246 26 6 0.000000267 0.000000332 0.000000083 27 6 0.000000550 0.000000685 0.000000298 28 6 0.000000722 0.000000921 0.000000336 29 6 0.000000653 0.000000747 0.000000272 30 6 0.000000390 0.000000379 0.000000119 31 6 0.000000215 0.000000186 -0.000000021 32 1 -0.000000975 0.000000775 0.000001221 33 1 -0.000000602 0.000000451 0.000000646 34 1 0.000000166 0.000000159 0.000000062 35 1 0.000000179 -0.000000425 -0.000000471 36 1 -0.000000389 -0.000001227 -0.000000855 37 1 -0.000000619 -0.000001064 -0.000000538 38 1 -0.000000698 -0.000000852 -0.000000345 39 1 0.000000227 0.000000263 0.000000079 40 1 0.000000290 0.000000070 -0.000000137 41 1 0.000000601 0.000000818 0.000000366 42 1 0.000000794 0.000000932 0.000000334 43 1 0.000000357 0.000000243 0.000000013 44 1 -0.000000520 -0.000000215 0.000000087 45 1 -0.000000545 -0.000000266 0.000000092 46 1 0.000000898 0.000000056 -0.000000442 47 1 0.000000888 -0.000000361 -0.000000822 48 1 0.000000911 0.000000019 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000037 Search for a local minimum. Step number 247 out of a maximum of 270 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 247 DE= -1.77D-11 DEPred=-1.24D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.67531318D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003349 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.364703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687832 2 9 0 -2.023073 10.801314 2.789515 3 9 0 2.366675 9.389047 -0.064359 4 8 0 1.086726 8.436990 4.451642 5 7 0 1.114475 11.198073 5.101789 6 7 0 2.091497 10.926228 5.993001 7 7 0 2.730215 12.591033 4.598076 8 7 0 -0.482873 7.381293 6.490173 9 7 0 3.758083 4.204130 11.986495 10 6 0 3.034045 11.786222 5.648970 11 6 0 1.514406 12.187875 4.279504 12 6 0 -0.113713 10.439112 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347736 8.334939 4.370522 15 6 0 -1.352043 7.106943 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180350 7.281625 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978134 4.688871 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105088 6.381587 10.065753 22 6 0 0.823497 5.805738 10.917167 23 6 0 2.016633 5.283168 10.397748 24 6 0 2.264240 5.348899 9.020070 25 6 0 1.326476 5.924121 8.176601 26 6 0 0.056268 9.652057 2.717139 27 6 0 1.174310 9.306643 1.956443 28 6 0 1.280403 9.737405 0.642398 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866135 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973746 11.838077 6.182009 33 1 0 0.894735 12.578357 3.484233 34 1 0 0.938635 8.021951 5.322106 35 1 0 -2.212219 8.961761 4.133341 36 1 0 -2.730402 7.073618 8.954851 37 1 0 -1.012241 6.804134 10.485758 38 1 0 0.637294 5.764833 11.985027 39 1 0 3.188326 4.946631 8.618765 40 1 0 1.513944 5.969540 7.109691 41 1 0 1.956503 8.704825 2.401814 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470838 0.359341 44 1 0 -0.937206 11.094422 4.812066 45 1 0 -0.271816 10.114799 6.132280 46 1 0 -0.462540 6.499244 3.630763 47 1 0 -2.238541 6.494190 3.634459 48 1 0 -1.357620 7.412364 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432460 3.917683 5.615128 2.836731 0.000000 6 N 5.892390 5.216092 6.255418 3.095425 1.350085 7 N 7.619862 5.391450 5.667730 4.469739 2.191958 8 N 2.556675 5.269120 7.423805 2.780961 4.364280 9 N 9.351798 12.709408 13.192516 9.045843 10.163812 10 C 7.179459 5.892450 6.231689 4.054997 2.080883 11 C 6.601103 4.081222 5.237264 3.779111 1.347518 12 C 4.085587 3.020716 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718242 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994585 5.905710 18 C 2.544209 6.351226 8.793633 4.094435 5.323418 19 C 8.192200 11.590942 12.288603 8.010111 9.161409 20 C 3.984201 7.639253 9.498605 4.775618 6.034151 21 C 4.702319 8.726757 10.852354 6.096174 7.023305 22 C 6.076496 9.955776 11.653987 6.985399 7.936030 23 C 6.767349 10.230072 11.244396 6.794667 7.990443 24 C 6.296806 9.323610 9.942843 5.638562 7.133563 25 C 4.981338 8.001699 9.000064 4.499702 6.108518 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423565 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833950 3.618052 2.350530 4.942726 5.176547 30 C 6.917097 2.344368 3.608288 4.794485 4.743187 31 C 5.596699 1.356071 4.067210 3.683607 3.709830 32 H 7.954262 6.967477 6.899097 4.785023 3.122805 33 H 6.805596 3.486276 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829370 37 H 4.426880 8.731059 11.375580 6.594121 7.267513 38 H 6.775036 10.816706 12.700921 8.005892 8.782185 39 H 7.122249 9.768119 9.788095 5.827885 7.466626 40 H 4.922786 7.383797 7.992946 3.651856 5.615052 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867643 4.506202 2.593014 5.986459 6.146332 43 H 7.354622 2.554323 4.508660 5.764024 5.476172 44 H 4.164291 2.314245 6.132165 3.359784 2.074628 45 H 3.481092 3.835659 6.773971 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613222 5.170096 47 H 3.470084 4.394505 6.577953 3.936960 5.960058 48 H 4.611224 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409209 6.406664 0.000000 9 N 9.158935 11.224321 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908410 0.000000 11 C 2.204736 1.319930 5.655034 11.321307 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467303 13 C 3.305712 4.411514 2.978561 10.030036 4.294136 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363445 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979698 8.013035 2.306442 7.761697 7.296502 18 C 5.196121 7.335221 1.378391 6.864399 6.497902 19 C 8.220286 10.347234 6.488971 1.162684 9.055907 20 C 5.585042 7.826862 2.462587 5.394847 6.797292 21 C 6.485835 8.745951 3.731877 4.832666 7.653248 22 C 7.216277 9.466083 4.877219 3.510043 8.270830 23 C 7.159017 9.356831 5.091051 2.592506 8.116387 24 C 6.348195 8.498215 4.251780 3.513082 7.307260 25 C 5.511301 7.695716 2.870738 4.835946 6.608248 26 C 4.061643 4.396077 4.436533 11.371205 4.692275 27 C 4.445007 4.492915 5.196915 11.546145 4.820963 28 C 5.540770 5.088470 6.546516 12.862526 5.686710 29 C 6.233798 5.569523 7.218165 13.948926 6.370599 30 C 5.967480 5.487225 6.696535 13.814740 6.273239 31 C 4.950142 4.922775 5.370145 12.591620 5.485174 32 H 2.100013 2.149920 6.310257 9.592482 1.081600 33 H 3.233526 2.147043 6.159785 12.272526 3.144870 34 H 3.195937 4.960896 1.948205 8.181633 4.320570 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845865 8.901781 3.349730 7.715262 8.146554 37 H 6.841762 9.064159 4.071615 5.636331 8.036675 38 H 8.041087 10.273479 5.836192 3.489286 9.063507 39 H 6.622179 8.649433 4.892462 3.495360 7.458116 40 H 5.113641 7.185520 2.522722 5.651199 6.186939 41 H 4.224864 4.530431 4.941353 10.740953 4.604359 42 H 7.184551 6.300256 8.291609 14.951846 7.201574 43 H 6.762874 6.169274 7.455340 14.724572 7.046106 44 H 3.255140 3.966814 4.099974 10.999741 4.117017 45 H 2.502611 4.183026 2.764902 9.243805 3.735768 46 H 5.630405 6.945450 2.992431 9.638437 6.652173 47 H 6.629850 7.923925 3.467625 10.533773 7.737184 48 H 6.094500 6.953718 4.181370 11.328566 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206086 4.787700 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358176 8.983868 8.944990 8.925041 9.262458 20 C 7.370168 5.371395 5.292236 4.935459 5.478753 21 C 8.355622 6.411069 6.535333 6.147798 6.770607 22 C 9.234046 7.494128 7.604141 7.346406 7.885147 23 C 9.239054 7.691971 7.643399 7.547168 7.933273 24 C 8.355047 6.849504 6.613084 6.601598 6.869284 25 C 7.379519 5.649078 5.356433 5.239246 5.559541 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391822 4.724888 3.809145 4.772099 4.662100 29 C 4.720397 5.084928 4.352898 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424036 4.641586 31 C 3.710746 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629429 33 H 1.081168 2.865434 3.577863 4.880653 5.914855 34 H 4.332835 2.645473 1.924004 2.496190 3.096277 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126063 5.746093 5.880045 4.951643 5.674295 37 H 8.595709 6.557788 6.822907 6.312847 7.049853 38 H 10.069751 8.353927 8.565225 8.278072 8.865379 39 H 8.606208 7.310130 6.956996 7.078422 7.210526 40 H 6.832105 5.163034 4.640588 4.613824 4.785020 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553792 6.132875 5.436723 6.177139 6.065356 43 H 5.064018 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543671 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314054 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217202 7.969607 12.752480 9.104711 31 C 4.530559 6.854912 6.616140 11.508981 7.774887 32 H 6.732515 7.881488 6.995810 8.833142 7.081978 33 H 5.738242 7.638314 7.222412 11.280749 8.078415 34 H 2.456342 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779260 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774823 8.669029 13.644157 9.878810 44 H 3.395146 5.153366 5.022546 9.905024 6.144474 45 H 2.546481 3.916783 3.536381 8.150689 4.488625 46 H 2.767613 4.804080 4.193189 8.574685 5.087843 47 H 2.691683 4.484083 4.393338 9.424751 5.576531 48 H 3.436137 5.708149 5.405111 10.243406 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051076 7.944762 6.731765 27 C 8.715143 9.626733 9.389009 8.169853 7.082018 28 C 10.098550 11.010797 10.749377 9.508538 8.444376 29 C 10.856271 11.868251 11.733482 10.547277 9.401762 30 C 10.335028 11.446582 11.474312 10.382461 9.148602 31 C 8.979827 10.114780 10.203106 9.163143 7.898182 32 H 7.841788 8.290652 8.035520 7.286043 6.779478 33 H 9.094834 10.055942 10.113117 9.207937 8.153747 34 H 5.126630 6.019100 5.867295 4.751565 3.563629 35 H 6.803735 8.074426 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697489 7.426860 6.440297 42 H 11.933865 12.934984 12.771597 11.564898 10.440975 43 H 11.062547 12.226341 12.337341 11.291447 10.024921 44 H 7.106649 8.266954 8.584619 7.808174 6.570873 45 H 5.425576 6.531682 6.839289 6.122476 4.929053 46 H 6.445983 7.431455 7.308709 6.148434 4.918942 47 H 6.776861 7.930188 8.081779 7.112772 5.802188 48 H 7.834091 8.936223 8.936439 7.821890 6.540007 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508011 7.280134 7.282972 33 H 3.139218 3.621660 4.036803 4.063079 3.627602 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030536 9.211749 37 H 8.342890 9.153839 10.523879 11.167567 10.521970 38 H 10.066869 10.649192 12.035371 12.863337 12.395633 39 H 8.171904 8.212947 9.498111 10.629512 10.606109 40 H 5.914412 6.148787 7.488473 8.494817 8.333458 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913798 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323267 3.655697 4.738551 5.443708 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133154 4.160087 0.000000 34 H 4.437306 4.951177 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851832 8.679535 8.565713 5.249572 5.203898 37 H 9.143911 8.289928 9.273595 5.652636 6.815313 38 H 11.048052 9.038320 10.897426 7.041299 8.943659 39 H 9.463320 7.351646 9.479833 5.038518 8.087409 40 H 7.142083 6.430471 7.563322 2.781876 5.629950 41 H 3.369128 5.308146 4.159715 3.167093 4.521332 42 H 3.390762 8.069722 4.830284 6.932729 6.061383 43 H 2.135737 8.075737 4.155200 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249163 7.395447 6.230513 2.672559 3.062344 47 H 4.431903 8.581355 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819082 10.110481 7.368303 5.462761 42 H 11.093418 12.250865 13.935310 11.606002 9.513808 43 H 9.719745 11.166014 13.144040 11.567547 9.251545 44 H 6.045253 7.113577 9.073860 8.325041 6.127939 45 H 4.822897 5.519194 7.348696 6.698145 4.618165 46 H 5.815412 6.883755 8.458293 6.373350 4.036089 47 H 5.374406 6.967078 8.861962 7.529218 5.141365 48 H 6.704210 8.114516 9.926687 8.087061 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518984 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061008 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822805710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000012 -0.000012 0.000016 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3499 3415. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000000956 -0.000000827 2 9 -0.000000016 -0.000000191 -0.000000192 3 9 0.000000933 0.000001282 0.000000549 4 8 0.000000187 0.000000352 0.000000100 5 7 -0.000000471 0.000000339 0.000000397 6 7 -0.000000626 0.000000310 0.000000872 7 7 -0.000000999 0.000000726 0.000000950 8 7 0.000000056 -0.000000376 -0.000000189 9 7 -0.000000274 -0.000000123 0.000000148 10 6 -0.000000899 0.000000497 0.000001072 11 6 -0.000000589 0.000000574 0.000000731 12 6 -0.000000487 -0.000000148 0.000000207 13 6 0.000000208 0.000000178 0.000000005 14 6 0.000000260 -0.000000334 -0.000000314 15 6 0.000000807 -0.000000139 -0.000000547 16 6 -0.000000045 -0.000000446 -0.000000544 17 6 -0.000000122 -0.000000976 -0.000000710 18 6 -0.000000120 -0.000000660 -0.000000432 19 6 -0.000000295 -0.000000160 0.000000010 20 6 -0.000000132 -0.000000498 -0.000000401 21 6 -0.000000444 -0.000000727 -0.000000465 22 6 -0.000000445 -0.000000643 -0.000000259 23 6 -0.000000285 -0.000000257 -0.000000171 24 6 -0.000000048 -0.000000006 -0.000000128 25 6 0.000000063 -0.000000178 -0.000000068 26 6 0.000000336 0.000000303 0.000000119 27 6 0.000000538 0.000000708 0.000000273 28 6 0.000000705 0.000000891 0.000000402 29 6 0.000000649 0.000000765 0.000000276 30 6 0.000000431 0.000000376 0.000000058 31 6 0.000000264 0.000000152 0.000000032 32 1 -0.000000936 0.000000793 0.000001237 33 1 -0.000000539 0.000000374 0.000000733 34 1 0.000000132 0.000000174 0.000000049 35 1 0.000000163 -0.000000441 -0.000000472 36 1 -0.000000370 -0.000001247 -0.000000835 37 1 -0.000000651 -0.000001002 -0.000000510 38 1 -0.000000694 -0.000000833 -0.000000307 39 1 0.000000188 0.000000238 0.000000110 40 1 0.000000261 0.000000040 -0.000000089 41 1 0.000000591 0.000000830 0.000000365 42 1 0.000000786 0.000000925 0.000000352 43 1 0.000000346 0.000000244 0.000000001 44 1 -0.000000457 -0.000000222 0.000000104 45 1 -0.000000509 -0.000000216 0.000000104 46 1 0.000000852 0.000000070 -0.000000461 47 1 0.000000863 -0.000000378 -0.000000826 48 1 0.000000910 0.000000017 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000039 Search for a local minimum. Step number 248 out of a maximum of 270 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 248 DE= 5.96D-11 DEPred=-1.36D-11 R=-4.37D+00 Trust test=-4.37D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.93521496D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003497 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.485788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975979 6.687838 2 9 0 -2.023078 10.801300 2.789507 3 9 0 2.366691 9.389064 -0.064349 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114459 11.198087 5.101789 6 7 0 2.091481 10.926253 5.993003 7 7 0 2.730184 12.591062 4.598076 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758068 4.204089 11.986488 10 6 0 3.034021 11.786256 5.648971 11 6 0 1.514380 12.187892 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352022 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180339 7.281646 8.048484 18 6 0 -0.859624 7.036331 7.770414 19 6 0 2.978123 4.688839 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105059 6.381635 10.065758 22 6 0 0.823521 5.805776 10.917172 23 6 0 2.016627 5.283146 10.397744 24 6 0 2.264209 5.348826 9.020058 25 6 0 1.326450 5.924058 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174319 9.306652 1.956448 28 6 0 1.280414 9.737413 0.642404 29 6 0 0.305000 10.513590 0.034951 30 6 0 -0.814913 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973721 11.838122 6.182012 33 1 0 0.894706 12.578366 3.484231 34 1 0 0.938640 8.021955 5.322108 35 1 0 -2.212215 8.961746 4.133333 36 1 0 -2.730388 7.073648 8.954862 37 1 0 -1.012188 6.804231 10.485768 38 1 0 0.637339 5.764911 11.985036 39 1 0 3.188272 4.946511 8.618747 40 1 0 1.513897 5.969439 7.109676 41 1 0 1.956515 8.704841 2.401823 42 1 0 0.423449 10.832040 -0.994593 43 1 0 -1.610090 11.470824 0.359334 44 1 0 -0.937222 11.094415 4.812066 45 1 0 -0.271822 10.114800 6.132281 46 1 0 -0.462517 6.499239 3.630772 47 1 0 -2.238517 6.494174 3.634457 48 1 0 -1.357595 7.412350 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432436 3.917681 5.615125 2.836733 0.000000 6 N 5.892370 5.216090 6.255414 3.095429 1.350085 7 N 7.619837 5.391444 5.667727 4.469744 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364292 9 N 9.351796 12.709418 13.192519 9.045850 10.163846 10 C 7.179437 5.892446 6.231685 4.055001 2.080882 11 C 6.601077 4.081217 5.237262 3.779114 1.347518 12 C 4.085563 3.020718 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718257 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905693 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590950 12.288606 8.010117 9.161439 20 C 3.984200 7.639255 9.498604 4.775619 6.034161 21 C 4.702320 8.726745 10.852338 6.096158 7.023277 22 C 6.076496 9.955768 11.653974 6.985387 7.936015 23 C 6.767347 10.230079 11.244398 6.794672 7.990467 24 C 6.296803 9.323630 9.942861 5.638586 7.133625 25 C 4.981335 8.001719 9.000082 4.499728 6.108578 26 C 5.261456 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643857 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695447 29 C 7.833946 3.618052 2.350530 4.942725 5.176543 30 C 6.917090 2.344368 3.608288 4.794485 4.743183 31 C 5.596691 1.356071 4.067210 3.683607 3.709827 32 H 7.954242 6.967473 6.899091 4.785028 3.122804 33 H 6.805568 3.486268 4.993076 4.257192 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188615 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239287 10.615438 6.058719 6.829349 37 H 4.426881 8.731031 11.375550 6.594089 7.267450 38 H 6.775037 10.816690 12.700899 8.005871 8.782149 39 H 7.122246 9.768151 9.788127 5.827925 7.466719 40 H 4.922781 7.383830 7.992980 3.651910 5.615151 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146329 43 H 7.354614 2.554323 4.508660 5.764023 5.476169 44 H 4.164261 2.314248 6.132167 3.359784 2.074627 45 H 3.481067 3.835664 6.773969 2.735911 2.038921 46 H 4.215634 4.653043 5.478085 2.613221 5.170098 47 H 3.470109 4.394507 6.577955 3.936960 5.960059 48 H 4.611238 3.475405 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409224 6.406678 0.000000 9 N 9.158977 11.224371 7.634764 0.000000 10 C 1.321493 1.358091 5.699115 9.908462 0.000000 11 C 2.204736 1.319930 5.655045 11.321345 2.084722 12 C 2.427756 3.601762 3.378377 10.062882 3.467303 13 C 3.305713 4.411515 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932298 3.173262 10.363429 6.779839 16 C 4.681176 6.415651 1.303872 8.895479 5.954643 17 C 5.979683 8.013018 2.306443 7.761695 7.296487 18 C 5.196124 7.335222 1.378391 6.864398 6.497906 19 C 8.220325 10.347278 6.488970 1.162684 9.055955 20 C 5.585056 7.826876 2.462587 5.394847 6.797309 21 C 6.485806 8.745922 3.731873 4.832666 7.653219 22 C 7.216262 9.466068 4.877215 3.510043 8.270815 23 C 7.159050 9.356867 5.091051 2.592506 8.116426 24 C 6.348274 8.498297 4.251783 3.513082 7.307348 25 C 5.511378 7.695791 2.870742 4.835946 6.608330 26 C 4.061641 4.396075 4.436534 11.371212 4.692273 27 C 4.445005 4.492913 5.196916 11.546151 4.820960 28 C 5.540766 5.088466 6.546517 12.862531 5.686705 29 C 6.233794 5.569516 7.218166 13.948932 6.370593 30 C 5.967477 5.487218 6.696536 13.814748 6.273233 31 C 4.950140 4.922770 5.370147 12.591628 5.485169 32 H 2.100013 2.149920 6.310274 9.592544 1.081600 33 H 3.233526 2.147043 6.159793 12.272560 3.144870 34 H 3.195949 4.960907 1.948207 8.181640 4.320582 35 H 5.083253 6.149409 3.323127 10.952243 6.148008 36 H 6.845845 8.901758 3.349730 7.715257 8.146533 37 H 6.841693 9.064088 4.071606 5.636332 8.036603 38 H 8.041047 10.273438 5.836188 3.489287 9.063465 39 H 6.622296 8.649556 4.892468 3.495359 7.458249 40 H 5.113763 7.185638 2.522731 5.651199 6.187067 41 H 4.224863 4.530432 4.941353 10.740957 4.604358 42 H 7.184546 6.300249 8.291610 14.951852 7.201567 43 H 6.762870 6.169266 7.455341 14.724580 7.046100 44 H 3.255139 3.966813 4.099978 10.999758 4.117016 45 H 2.502610 4.183025 2.764912 9.243823 3.735766 46 H 5.630408 6.945454 2.992419 9.638415 6.652177 47 H 6.629853 7.923926 3.467616 10.533753 7.737187 48 H 6.094500 6.953717 4.181362 11.328549 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206068 4.787682 4.820748 3.915364 4.675152 18 C 6.660400 4.388097 4.276857 3.672041 4.348345 19 C 10.358210 8.983886 8.944997 8.925040 9.262443 20 C 7.370178 5.371399 5.292237 4.935458 5.478746 21 C 8.355594 6.411043 6.535317 6.147791 6.770606 22 C 9.234031 7.494113 7.604130 7.346401 7.885143 23 C 9.239082 7.691984 7.643405 7.547166 7.933259 24 C 8.355114 6.849545 6.613106 6.601600 6.869263 25 C 7.379582 5.649119 5.356457 5.239249 5.559520 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391819 4.724888 3.809145 4.772100 4.662102 29 C 4.720392 5.084929 4.352898 5.125936 5.100764 30 C 4.405550 4.397897 3.851229 4.424036 4.641589 31 C 3.710741 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332844 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126040 5.746073 5.880038 4.951644 5.674306 37 H 8.595643 6.557735 6.822875 6.312836 7.049858 38 H 10.069713 8.353896 8.565205 8.278065 8.865378 39 H 8.606309 7.310193 6.957032 7.078428 7.210498 40 H 6.832206 5.163105 4.640633 4.613831 4.784989 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553787 6.132876 5.436723 6.177140 6.065360 43 H 5.064012 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725676 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553811 7.385978 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991056 8.560669 12.937363 9.560425 30 C 5.872798 8.217197 7.969606 12.752486 9.104712 31 C 4.530558 6.854906 6.616139 11.508988 7.774888 32 H 6.732518 7.881474 6.995816 8.833198 7.081998 33 H 5.738238 7.638295 7.222409 11.280778 8.078422 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395139 5.153344 5.022538 9.905039 6.144475 45 H 2.546479 3.916763 3.536377 8.150705 4.488629 46 H 2.767613 4.804087 4.193184 8.574664 5.087831 47 H 2.691685 4.484098 4.393338 9.424732 5.576524 48 H 3.436137 5.708157 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051080 7.944782 6.731786 27 C 8.715127 9.626721 9.389012 8.169873 7.082038 28 C 10.098535 11.010785 10.749380 9.508557 8.444394 29 C 10.856256 11.868239 11.733485 10.547295 9.401780 30 C 10.335014 11.446571 11.474317 10.382480 9.148620 31 C 8.979813 10.114770 10.203111 9.163163 7.898202 32 H 7.841759 8.290639 8.035566 7.286144 6.779568 33 H 9.094807 10.055926 10.113140 9.207995 8.153801 34 H 5.126614 6.019089 5.867300 4.751587 3.563656 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269418 9.066389 8.697492 7.426880 6.440317 42 H 11.933851 12.934973 12.771600 11.564915 10.440992 43 H 11.062533 12.226331 12.337346 11.291466 10.024939 44 H 7.106622 8.266937 8.584630 7.808211 6.570908 45 H 5.425549 6.531665 6.839302 6.122517 4.929097 46 H 6.445980 7.431447 7.308690 6.148406 4.918914 47 H 6.776869 7.930190 8.081763 7.112740 5.802156 48 H 7.834088 8.936217 8.936425 7.821870 6.539988 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508006 7.280127 7.282966 33 H 3.139216 3.621659 4.036801 4.063075 3.627595 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342859 9.153809 10.523849 11.167538 10.521941 38 H 10.066849 10.649171 12.035349 12.863317 12.395614 39 H 8.171938 8.212981 9.498144 10.629543 10.606140 40 H 5.914451 6.148826 7.488509 8.494850 8.333491 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738557 5.443714 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528033 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437306 4.951190 4.913309 0.000000 35 H 2.828816 7.122950 4.811884 3.496324 0.000000 36 H 7.851825 8.679515 8.565689 5.249566 5.203898 37 H 9.143881 8.289853 9.273532 5.652606 6.815304 38 H 11.048033 9.038275 10.897389 7.041281 8.943654 39 H 9.463352 7.351797 9.479922 5.038554 8.087417 40 H 7.142118 6.430609 7.563410 2.781932 5.629959 41 H 3.369128 5.308145 4.159717 3.167092 4.521331 42 H 3.390762 8.069714 4.830279 6.932728 6.061382 43 H 2.135737 8.075731 4.155193 6.558952 4.571772 44 H 2.797207 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015037 46 H 4.249168 7.395451 6.230515 2.672550 3.062344 47 H 4.431904 8.581359 6.845220 3.908530 2.517634 48 H 3.069278 7.893230 5.738728 3.764916 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819052 10.110459 7.368339 5.462803 42 H 11.093415 12.250836 13.935290 11.606033 9.513840 43 H 9.719739 11.165986 13.144023 11.567578 9.251576 44 H 6.045228 7.113523 9.073828 8.325098 6.128000 45 H 4.822874 5.519136 7.348663 6.698207 4.618237 46 H 5.815421 6.883758 8.458289 6.373313 4.036047 47 H 5.374425 6.967100 8.861972 7.529174 5.141315 48 H 6.704221 8.114518 9.926684 8.087035 5.700431 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518988 0.000000 45 H 4.568346 7.196538 6.079200 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818293 48 H 3.557225 5.138040 4.550294 4.421019 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820420178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000012 0.000013 -0.000017 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2432 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1366 732. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 -0.000000993 -0.000000705 2 9 0.000000029 -0.000000207 -0.000000152 3 9 0.000000959 0.000001258 0.000000546 4 8 0.000000282 0.000000294 0.000000197 5 7 -0.000000697 0.000000126 0.000000700 6 7 -0.000000772 0.000000407 0.000000514 7 7 -0.000000594 0.000000683 0.000001214 8 7 0.000000067 -0.000000314 -0.000000479 9 7 -0.000000358 -0.000000045 0.000000072 10 6 -0.000000756 0.000000773 0.000000975 11 6 -0.000000706 0.000000315 0.000000795 12 6 -0.000000288 0.000000038 0.000000140 13 6 -0.000000000 -0.000000007 0.000000021 14 6 0.000000289 -0.000000172 -0.000000448 15 6 0.000000722 -0.000000117 -0.000000557 16 6 0.000000215 -0.000000527 -0.000000384 17 6 -0.000000361 -0.000000976 -0.000000694 18 6 -0.000000123 -0.000000565 -0.000000488 19 6 -0.000000278 -0.000000186 0.000000015 20 6 -0.000000209 -0.000000509 -0.000000267 21 6 -0.000000444 -0.000000782 -0.000000316 22 6 -0.000000519 -0.000000653 -0.000000302 23 6 -0.000000201 -0.000000316 -0.000000030 24 6 0.000000105 -0.000000056 0.000000048 25 6 0.000000066 -0.000000102 -0.000000252 26 6 0.000000259 0.000000333 0.000000079 27 6 0.000000549 0.000000684 0.000000299 28 6 0.000000723 0.000000924 0.000000334 29 6 0.000000656 0.000000744 0.000000270 30 6 0.000000389 0.000000380 0.000000119 31 6 0.000000214 0.000000185 -0.000000019 32 1 -0.000000981 0.000000775 0.000001216 33 1 -0.000000611 0.000000458 0.000000634 34 1 0.000000173 0.000000158 0.000000064 35 1 0.000000179 -0.000000424 -0.000000471 36 1 -0.000000388 -0.000001226 -0.000000858 37 1 -0.000000616 -0.000001067 -0.000000539 38 1 -0.000000698 -0.000000854 -0.000000343 39 1 0.000000230 0.000000264 0.000000079 40 1 0.000000291 0.000000071 -0.000000135 41 1 0.000000601 0.000000818 0.000000365 42 1 0.000000794 0.000000933 0.000000333 43 1 0.000000356 0.000000244 0.000000013 44 1 -0.000000526 -0.000000215 0.000000084 45 1 -0.000000548 -0.000000270 0.000000086 46 1 0.000000900 0.000000056 -0.000000442 47 1 0.000000890 -0.000000360 -0.000000822 48 1 0.000000911 0.000000020 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000042 Search for a local minimum. Step number 249 out of a maximum of 270 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 249 DE= -9.96D-11 DEPred=-1.49D-11 R= 6.70D+00 Trust test= 6.70D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.33400621D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003702 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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-0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.665175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975957 6.687831 2 9 0 -2.023073 10.801315 2.789515 3 9 0 2.366674 9.389046 -0.064359 4 8 0 1.086725 8.436990 4.451642 5 7 0 1.114476 11.198072 5.101789 6 7 0 2.091497 10.926226 5.993002 7 7 0 2.730217 12.591030 4.598077 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758084 4.204133 11.986496 10 6 0 3.034046 11.786220 5.648971 11 6 0 1.514408 12.187873 4.279504 12 6 0 -0.113713 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347736 8.334940 4.370522 15 6 0 -1.352044 7.106943 3.450613 16 6 0 -1.466694 7.890384 5.802419 17 6 0 -2.180351 7.281624 8.048477 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978135 4.688874 11.273376 20 6 0 0.127338 6.443668 8.683990 21 6 0 -0.105089 6.381584 10.065752 22 6 0 0.823496 5.805736 10.917167 23 6 0 2.016633 5.283170 10.397748 24 6 0 2.264242 5.348903 9.020070 25 6 0 1.326477 5.924124 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174309 9.306642 1.956443 28 6 0 1.280402 9.737404 0.642398 29 6 0 0.304992 10.513589 0.034950 30 6 0 -0.814915 10.866136 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973747 11.838074 6.182010 33 1 0 0.894737 12.578356 3.484233 34 1 0 0.938635 8.021951 5.322106 35 1 0 -2.212219 8.961762 4.133342 36 1 0 -2.730403 7.073616 8.954850 37 1 0 -1.012244 6.804128 10.485757 38 1 0 0.637292 5.764829 11.985026 39 1 0 3.188329 4.946638 8.618766 40 1 0 1.513946 5.969545 7.109692 41 1 0 1.956502 8.704824 2.401813 42 1 0 0.423440 10.832039 -0.994595 43 1 0 -1.610088 11.470839 0.359341 44 1 0 -0.937205 11.094422 4.812065 45 1 0 -0.271816 10.114799 6.132280 46 1 0 -0.462542 6.499244 3.630763 47 1 0 -2.238542 6.494190 3.634459 48 1 0 -1.357622 7.412365 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432461 3.917683 5.615128 2.836730 0.000000 6 N 5.892391 5.216092 6.255419 3.095425 1.350085 7 N 7.619864 5.391451 5.667731 4.469739 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364279 9 N 9.351799 12.709407 13.192515 9.045842 10.163810 10 C 7.179460 5.892450 6.231690 4.054997 2.080883 11 C 6.601105 4.081223 5.237264 3.779110 1.347518 12 C 4.085589 3.020716 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718241 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994585 5.905711 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590941 12.288603 8.010110 9.161407 20 C 3.984201 7.639253 9.498605 4.775618 6.034150 21 C 4.702319 8.726758 10.852355 6.096175 7.023306 22 C 6.076496 9.955777 11.653988 6.985400 7.936030 23 C 6.767349 10.230071 11.244396 6.794667 7.990441 24 C 6.296806 9.323608 9.942842 5.638560 7.133559 25 C 4.981338 8.001698 9.000063 4.499700 6.108514 26 C 5.261463 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592379 4.081050 1.341955 4.029756 4.695451 29 C 7.833950 3.618052 2.350530 4.942726 5.176547 30 C 6.917097 2.344368 3.608288 4.794486 4.743188 31 C 5.596700 1.356071 4.067210 3.683607 3.709830 32 H 7.954263 6.967477 6.899098 4.785023 3.122805 33 H 6.805598 3.486277 4.993076 4.257189 2.137746 34 H 4.132656 4.786501 5.737792 0.975652 3.188606 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058725 6.829371 37 H 4.426880 8.731060 11.375581 6.594123 7.267516 38 H 6.775036 10.816707 12.700922 8.005893 8.782186 39 H 7.122250 9.768117 9.788093 5.827883 7.466620 40 H 4.922786 7.383795 7.992944 3.651853 5.615046 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867644 4.506202 2.593014 5.986459 6.146333 43 H 7.354622 2.554323 4.508660 5.764024 5.476173 44 H 4.164294 2.314245 6.132164 3.359784 2.074628 45 H 3.481093 3.835659 6.773971 2.735913 2.038921 46 H 4.215619 4.653039 5.478079 2.613222 5.170096 47 H 3.470082 4.394505 6.577952 3.936961 5.960058 48 H 4.611223 3.475401 4.884448 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409207 6.406663 0.000000 9 N 9.158931 11.224317 7.634765 0.000000 10 C 1.321493 1.358091 5.699098 9.908405 0.000000 11 C 2.204736 1.319930 5.655033 11.321304 2.084722 12 C 2.427756 3.601762 3.378370 10.062862 3.467303 13 C 3.305712 4.411514 2.978561 10.030035 4.294136 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363446 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979698 8.013036 2.306442 7.761698 7.296502 18 C 5.196120 7.335220 1.378391 6.864399 6.497901 19 C 8.220283 10.347230 6.488971 1.162684 9.055903 20 C 5.585040 7.826860 2.462587 5.394848 6.797290 21 C 6.485835 8.745951 3.731877 4.832666 7.653249 22 C 7.216277 9.466082 4.877219 3.510043 8.270829 23 C 7.159014 9.356828 5.091051 2.592506 8.116383 24 C 6.348190 8.498209 4.251780 3.513082 7.307253 25 C 5.511296 7.695711 2.870738 4.835946 6.608243 26 C 4.061643 4.396078 4.436532 11.371205 4.692276 27 C 4.445008 4.492915 5.196915 11.546145 4.820964 28 C 5.540770 5.088471 6.546516 12.862525 5.686711 29 C 6.233799 5.569524 7.218165 13.948926 6.370601 30 C 5.967481 5.487226 6.696535 13.814740 6.273241 31 C 4.950142 4.922776 5.370145 12.591619 5.485174 32 H 2.100013 2.149920 6.310255 9.592477 1.081600 33 H 3.233525 2.147043 6.159784 12.272524 3.144870 34 H 3.195936 4.960895 1.948205 8.181633 4.320568 35 H 5.083250 6.149410 3.323126 10.952241 6.148007 36 H 6.845865 8.901781 3.349730 7.715262 8.146554 37 H 6.841765 9.064162 4.071615 5.636331 8.036678 38 H 8.041088 10.273480 5.836193 3.489286 9.063508 39 H 6.622172 8.649425 4.892462 3.495360 7.458107 40 H 5.113634 7.185513 2.522722 5.651199 6.186931 41 H 4.224865 4.530431 4.941352 10.740952 4.604360 42 H 7.184552 6.300257 8.291609 14.951846 7.201575 43 H 6.762874 6.169276 7.455340 14.724572 7.046107 44 H 3.255140 3.966814 4.099974 10.999740 4.117017 45 H 2.502611 4.183026 2.764902 9.243804 3.735768 46 H 5.630405 6.945449 2.992432 9.638438 6.652173 47 H 6.629849 7.923925 3.467626 10.533775 7.737184 48 H 6.094500 6.953719 4.181370 11.328567 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206087 4.787701 4.820755 3.915364 4.675143 18 C 6.660401 4.388101 4.276860 3.672043 4.348348 19 C 10.358173 8.983867 8.944989 8.925041 9.262459 20 C 7.370167 5.371395 5.292236 4.935459 5.478754 21 C 8.355623 6.411070 6.535334 6.147798 6.770607 22 C 9.234046 7.494129 7.604141 7.346406 7.885148 23 C 9.239052 7.691970 7.643399 7.547168 7.933274 24 C 8.355042 6.849502 6.613082 6.601598 6.869286 25 C 7.379515 5.649075 5.356431 5.239246 5.559542 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667926 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720398 5.084928 4.352898 5.125935 5.100760 30 C 4.405556 4.397896 3.851229 4.424035 4.641585 31 C 3.710747 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332834 2.645472 1.924004 2.496190 3.096278 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126064 5.746095 5.880046 4.951643 5.674295 37 H 8.595712 6.557791 6.822909 6.312847 7.049853 38 H 10.069752 8.353928 8.565226 8.278072 8.865379 39 H 8.606201 7.310127 6.956994 7.078422 7.210528 40 H 6.832099 5.163030 4.640586 4.613824 4.785022 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553793 6.132875 5.436723 6.177139 6.065356 43 H 5.064020 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543671 4.943056 3.763991 2.454113 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763374 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217202 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732514 7.881488 6.995809 8.833137 7.081976 33 H 5.738243 7.638315 7.222412 11.280746 8.078414 34 H 2.456342 4.208236 3.193653 7.119451 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584514 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774824 8.669029 13.644157 9.878809 44 H 3.395147 5.153368 5.022546 9.905023 6.144475 45 H 2.546481 3.916784 3.536381 8.150688 4.488625 46 H 2.767613 4.804080 4.193189 8.574686 5.087844 47 H 2.691683 4.484082 4.393338 9.424752 5.576532 48 H 3.436137 5.708149 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051076 7.944761 6.731764 27 C 8.715144 9.626734 9.389009 8.169852 7.082017 28 C 10.098551 11.010798 10.749377 9.508537 8.444375 29 C 10.856271 11.868251 11.733482 10.547276 9.401761 30 C 10.335028 11.446582 11.474312 10.382460 9.148601 31 C 8.979828 10.114780 10.203106 9.163142 7.898181 32 H 7.841788 8.290651 8.035515 7.286036 6.779471 33 H 9.094835 10.055942 10.113115 9.207933 8.153743 34 H 5.126630 6.019101 5.867295 4.751563 3.563628 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253047 5.274657 5.284445 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697489 7.426859 6.440296 42 H 11.933866 12.934985 12.771597 11.564897 10.440974 43 H 11.062547 12.226341 12.337341 11.291446 10.024920 44 H 7.106651 8.266955 8.584618 7.808172 6.570871 45 H 5.425578 6.531683 6.839288 6.122473 4.929051 46 H 6.445984 7.431456 7.308710 6.148436 4.918943 47 H 6.776861 7.930188 8.081780 7.112774 5.802189 48 H 7.834091 8.936223 8.936440 7.821892 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665724 6.508013 7.280136 7.282974 33 H 3.139219 3.621660 4.036803 4.063080 3.627603 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319309 9.606206 10.030537 9.211749 37 H 8.342892 9.153841 10.523881 11.167568 10.521971 38 H 10.066870 10.649194 12.035372 12.863338 12.395634 39 H 8.171902 8.212945 9.498109 10.629510 10.606107 40 H 5.914410 6.148784 7.488471 8.494815 8.333456 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976082 4.913798 4.970035 4.038899 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323267 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528038 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951175 4.913302 0.000000 35 H 2.828817 7.122948 4.811889 3.496324 0.000000 36 H 7.851832 8.679535 8.565714 5.249572 5.203898 37 H 9.143912 8.289930 9.273598 5.652637 6.815314 38 H 11.048053 9.038320 10.897427 7.041300 8.943659 39 H 9.463318 7.351636 9.479827 5.038516 8.087408 40 H 7.142082 6.430462 7.563316 2.781872 5.629949 41 H 3.369128 5.308147 4.159715 3.167093 4.521332 42 H 3.390762 8.069724 4.830284 6.932729 6.061383 43 H 2.135737 8.075739 4.155201 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582244 3.800278 2.549820 3.015031 46 H 4.249163 7.395446 6.230513 2.672559 3.062344 47 H 4.431902 8.581354 6.845223 3.908536 2.517635 48 H 3.069274 7.893230 5.738730 3.764925 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757949 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819084 10.110483 7.368301 5.462758 42 H 11.093418 12.250866 13.935312 11.606001 9.513806 43 H 9.719745 11.166016 13.144041 11.567545 9.251544 44 H 6.045255 7.113581 9.073862 8.325038 6.127936 45 H 4.822898 5.519197 7.348698 6.698142 4.618161 46 H 5.815411 6.883754 8.458293 6.373352 4.036091 47 H 5.374405 6.967077 8.861962 7.529221 5.141368 48 H 6.704210 8.114516 9.926687 8.087062 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518984 0.000000 45 H 4.568348 7.196537 6.079197 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550289 4.421018 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822995507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000013 -0.000014 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3137 1507. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000955 -0.000000831 2 9 -0.000000020 -0.000000189 -0.000000199 3 9 0.000000933 0.000001284 0.000000548 4 8 0.000000177 0.000000359 0.000000086 5 7 -0.000000432 0.000000368 0.000000365 6 7 -0.000000620 0.000000288 0.000000916 7 7 -0.000001044 0.000000725 0.000000914 8 7 0.000000058 -0.000000371 -0.000000179 9 7 -0.000000275 -0.000000124 0.000000148 10 6 -0.000000924 0.000000475 0.000001075 11 6 -0.000000580 0.000000603 0.000000727 12 6 -0.000000498 -0.000000161 0.000000216 13 6 0.000000220 0.000000184 0.000000006 14 6 0.000000259 -0.000000347 -0.000000306 15 6 0.000000812 -0.000000139 -0.000000547 16 6 -0.000000053 -0.000000446 -0.000000551 17 6 -0.000000119 -0.000000972 -0.000000706 18 6 -0.000000121 -0.000000668 -0.000000438 19 6 -0.000000302 -0.000000154 0.000000003 20 6 -0.000000129 -0.000000498 -0.000000402 21 6 -0.000000441 -0.000000726 -0.000000467 22 6 -0.000000430 -0.000000648 -0.000000263 23 6 -0.000000290 -0.000000254 -0.000000174 24 6 -0.000000055 -0.000000006 -0.000000121 25 6 0.000000066 -0.000000183 -0.000000062 26 6 0.000000346 0.000000301 0.000000124 27 6 0.000000538 0.000000709 0.000000272 28 6 0.000000704 0.000000889 0.000000404 29 6 0.000000647 0.000000767 0.000000278 30 6 0.000000432 0.000000375 0.000000057 31 6 0.000000267 0.000000153 0.000000031 32 1 -0.000000931 0.000000793 0.000001241 33 1 -0.000000530 0.000000366 0.000000745 34 1 0.000000125 0.000000176 0.000000046 35 1 0.000000164 -0.000000443 -0.000000472 36 1 -0.000000370 -0.000001248 -0.000000832 37 1 -0.000000653 -0.000000998 -0.000000509 38 1 -0.000000694 -0.000000831 -0.000000308 39 1 0.000000184 0.000000237 0.000000111 40 1 0.000000259 0.000000039 -0.000000090 41 1 0.000000592 0.000000830 0.000000366 42 1 0.000000786 0.000000924 0.000000354 43 1 0.000000346 0.000000243 0.000000001 44 1 -0.000000449 -0.000000222 0.000000108 45 1 -0.000000507 -0.000000212 0.000000109 46 1 0.000000849 0.000000071 -0.000000462 47 1 0.000000862 -0.000000380 -0.000000827 48 1 0.000000910 0.000000016 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000045 Search for a local minimum. Step number 250 out of a maximum of 270 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 250 DE= 7.09D-11 DEPred=-1.67D-11 R=-4.26D+00 Trust test=-4.26D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.74139094D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003898 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 -0.00000 0.00000 -0.00000 -0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 -0.00000 0.00000 -0.00000 -0.00000 2.04254 A69 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 0.00000 0.00000 2.13541 A75 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 -0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.848501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975980 6.687838 2 9 0 -2.023078 10.801299 2.789507 3 9 0 2.366692 9.389065 -0.064348 4 8 0 1.086732 8.437001 4.451647 5 7 0 1.114458 11.198087 5.101788 6 7 0 2.091481 10.926255 5.993003 7 7 0 2.730182 12.591064 4.598075 8 7 0 -0.482869 7.381283 6.490169 9 7 0 3.758067 4.204086 11.986487 10 6 0 3.034020 11.786259 5.648971 11 6 0 1.514378 12.187893 4.279502 12 6 0 -0.113723 10.439114 5.102064 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334931 4.370520 15 6 0 -1.352021 7.106932 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180338 7.281648 8.048485 18 6 0 -0.859624 7.036331 7.770414 19 6 0 2.978123 4.688837 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105058 6.381637 10.065759 22 6 0 0.823523 5.805778 10.917172 23 6 0 2.016626 5.283145 10.397744 24 6 0 2.264207 5.348822 9.020058 25 6 0 1.326448 5.924055 8.176591 26 6 0 0.056272 9.652058 2.717141 27 6 0 1.174319 9.306652 1.956449 28 6 0 1.280415 9.737414 0.642404 29 6 0 0.305001 10.513590 0.034952 30 6 0 -0.814913 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973720 11.838125 6.182011 33 1 0 0.894703 12.578367 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961745 4.133333 36 1 0 -2.730387 7.073650 8.954863 37 1 0 -1.012185 6.804236 10.485768 38 1 0 0.637341 5.764915 11.985037 39 1 0 3.188269 4.946504 8.618746 40 1 0 1.513895 5.969433 7.109676 41 1 0 1.956515 8.704841 2.401824 42 1 0 0.423450 10.832040 -0.994593 43 1 0 -1.610089 11.470824 0.359334 44 1 0 -0.937222 11.094415 4.812066 45 1 0 -0.271822 10.114800 6.132281 46 1 0 -0.462516 6.499239 3.630772 47 1 0 -2.238516 6.494173 3.634456 48 1 0 -1.357593 7.412350 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432435 3.917681 5.615124 2.836733 0.000000 6 N 5.892369 5.216090 6.255413 3.095429 1.350085 7 N 7.619836 5.391444 5.667726 4.469744 2.191957 8 N 2.556675 5.269124 7.423805 2.780963 4.364292 9 N 9.351796 12.709419 13.192519 9.045850 10.163848 10 C 7.179436 5.892446 6.231683 4.055002 2.080882 11 C 6.601076 4.081216 5.237262 3.779115 1.347518 12 C 4.085562 3.020718 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718258 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905692 18 C 2.544208 6.351224 8.793632 4.094433 5.323417 19 C 8.192197 11.590951 12.288606 8.010118 9.161441 20 C 3.984200 7.639255 9.498604 4.775619 6.034162 21 C 4.702320 8.726744 10.852338 6.096157 7.023276 22 C 6.076496 9.955768 11.653973 6.985386 7.936015 23 C 6.767347 10.230079 11.244398 6.794672 7.990469 24 C 6.296803 9.323631 9.942861 5.638587 7.133629 25 C 4.981335 8.001720 9.000082 4.499730 6.108582 26 C 5.261456 2.376907 3.625450 2.355150 3.032575 27 C 6.423561 3.626473 2.347800 2.643857 3.670732 28 C 7.592376 4.081050 1.341955 4.029755 4.695446 29 C 7.833946 3.618052 2.350530 4.942725 5.176543 30 C 6.917090 2.344368 3.608288 4.794485 4.743183 31 C 5.596691 1.356071 4.067210 3.683607 3.709827 32 H 7.954242 6.967473 6.899090 4.785029 3.122804 33 H 6.805567 3.486267 4.993076 4.257192 2.137746 34 H 4.132650 4.786502 5.737790 0.975652 3.188616 35 H 2.838790 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239287 10.615438 6.058719 6.829348 37 H 4.426881 8.731029 11.375549 6.594088 7.267447 38 H 6.775037 10.816690 12.700897 8.005870 8.782147 39 H 7.122246 9.768153 9.788129 5.827927 7.466725 40 H 4.922780 7.383832 7.992982 3.651913 5.615157 41 H 6.564184 4.514709 2.591989 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146328 43 H 7.354614 2.554323 4.508660 5.764023 5.476168 44 H 4.164259 2.314248 6.132168 3.359784 2.074627 45 H 3.481066 3.835664 6.773969 2.735911 2.038921 46 H 4.215635 4.653043 5.478086 2.613221 5.170098 47 H 3.470111 4.394507 6.577955 3.936960 5.960059 48 H 4.611239 3.475406 4.884448 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409226 6.406679 0.000000 9 N 9.158980 11.224375 7.634764 0.000000 10 C 1.321493 1.358091 5.699116 9.908466 0.000000 11 C 2.204736 1.319930 5.655046 11.321348 2.084722 12 C 2.427756 3.601762 3.378378 10.062883 3.467303 13 C 3.305713 4.411514 2.978565 10.030044 4.294137 14 C 4.601692 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932298 3.173261 10.363428 6.779839 16 C 4.681177 6.415652 1.303872 8.895479 5.954643 17 C 5.979683 8.013017 2.306443 7.761695 7.296486 18 C 5.196125 7.335223 1.378391 6.864398 6.497906 19 C 8.220328 10.347282 6.488970 1.162684 9.055959 20 C 5.585058 7.826877 2.462587 5.394847 6.797311 21 C 6.485805 8.745921 3.731872 4.832666 7.653219 22 C 7.216262 9.466068 4.877215 3.510043 8.270815 23 C 7.159053 9.356870 5.091051 2.592506 8.116429 24 C 6.348279 8.498302 4.251783 3.513082 7.307354 25 C 5.511383 7.695795 2.870742 4.835946 6.608336 26 C 4.061641 4.396074 4.436535 11.371213 4.692272 27 C 4.445004 4.492912 5.196916 11.546151 4.820959 28 C 5.540765 5.088465 6.546517 12.862531 5.686704 29 C 6.233793 5.569515 7.218166 13.948933 6.370592 30 C 5.967476 5.487217 6.696536 13.814748 6.273232 31 C 4.950139 4.922769 5.370147 12.591629 5.485169 32 H 2.100013 2.149920 6.310276 9.592549 1.081600 33 H 3.233526 2.147043 6.159793 12.272563 3.144870 34 H 3.195950 4.960908 1.948207 8.181640 4.320583 35 H 5.083253 6.149409 3.323127 10.952243 6.148008 36 H 6.845844 8.901757 3.349730 7.715256 8.146532 37 H 6.841690 9.064085 4.071606 5.636332 8.036600 38 H 8.041046 10.273437 5.836187 3.489287 9.063464 39 H 6.622303 8.649563 4.892468 3.495359 7.458257 40 H 5.113770 7.185645 2.522731 5.651199 6.187075 41 H 4.224862 4.530431 4.941353 10.740957 4.604358 42 H 7.184545 6.300247 8.291610 14.951852 7.201565 43 H 6.762869 6.169264 7.455341 14.724581 7.046099 44 H 3.255139 3.966813 4.099978 10.999759 4.117016 45 H 2.502610 4.183025 2.764912 9.243824 3.735766 46 H 5.630408 6.945454 2.992418 9.638414 6.652177 47 H 6.629853 7.923926 3.467615 10.533752 7.737187 48 H 6.094500 6.953717 4.181361 11.328548 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206067 4.787681 4.820747 3.915364 4.675152 18 C 6.660400 4.388096 4.276857 3.672041 4.348345 19 C 10.358213 8.983886 8.944997 8.925040 9.262442 20 C 7.370179 5.371399 5.292237 4.935458 5.478745 21 C 8.355593 6.411042 6.535316 6.147791 6.770606 22 C 9.234031 7.494112 7.604129 7.346401 7.885142 23 C 9.239084 7.691985 7.643405 7.547166 7.933258 24 C 8.355118 6.849547 6.613107 6.601600 6.869261 25 C 7.379586 5.649122 5.356458 5.239249 5.559519 26 C 3.316248 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391818 4.724888 3.809145 4.772100 4.662102 29 C 4.720391 5.084929 4.352898 5.125936 5.100764 30 C 4.405549 4.397897 3.851229 4.424036 4.641589 31 C 3.710740 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221417 6.623570 7.629432 33 H 1.081168 2.865434 3.577862 4.880651 5.914854 34 H 4.332844 2.645476 1.924004 2.496188 3.096269 35 H 4.931215 2.743123 2.169647 1.093842 2.155545 36 H 8.126039 5.746072 5.880037 4.951644 5.674306 37 H 8.595640 6.557732 6.822873 6.312835 7.049859 38 H 10.069712 8.353894 8.565204 8.278065 8.865378 39 H 8.606315 7.310196 6.957034 7.078428 7.210497 40 H 6.832212 5.163109 4.640636 4.613832 4.784987 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553786 6.132876 5.436723 6.177140 6.065360 43 H 5.064011 5.079077 4.700319 5.098261 5.354080 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304695 1.091569 2.178221 2.725676 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616139 11.508988 7.774888 32 H 6.732519 7.881474 6.995817 8.833203 7.082001 33 H 5.738238 7.638294 7.222409 11.280781 8.078423 34 H 2.456341 4.208231 3.193650 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829085 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395138 5.153342 5.022538 9.905039 6.144475 45 H 2.546479 3.916762 3.536376 8.150706 4.488629 46 H 2.767613 4.804088 4.193184 8.574663 5.087831 47 H 2.691685 4.484099 4.393338 9.424731 5.576523 48 H 3.436137 5.708158 5.405109 10.243389 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045115 9.089723 9.051081 7.944784 6.731788 27 C 8.715126 9.626720 9.389012 8.169874 7.082039 28 C 10.098534 11.010784 10.749380 9.508558 8.444395 29 C 10.856255 11.868238 11.733486 10.547296 9.401781 30 C 10.335013 11.446571 11.474317 10.382481 9.148621 31 C 8.979812 10.114769 10.203112 9.163164 7.898203 32 H 7.841759 8.290639 8.035570 7.286151 6.779574 33 H 9.094806 10.055926 10.113142 9.207999 8.153804 34 H 5.126613 6.019088 5.867300 4.751589 3.563657 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284435 4.287795 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269417 9.066388 8.697492 7.426881 6.440318 42 H 11.933850 12.934972 12.771600 11.564916 10.440993 43 H 11.062533 12.226331 12.337346 11.291467 10.024940 44 H 7.106621 8.266935 8.584630 7.808212 6.570910 45 H 5.425547 6.531664 6.839303 6.122519 4.929099 46 H 6.445980 7.431447 7.308689 6.148404 4.918912 47 H 6.776869 7.930190 8.081762 7.112738 5.802154 48 H 7.834088 8.936216 8.936424 7.821869 6.539987 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508004 7.280126 7.282965 33 H 3.139215 3.621659 4.036801 4.063075 3.627594 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342858 9.153807 10.523848 11.167536 10.521940 38 H 10.066848 10.649170 12.035348 12.863316 12.395613 39 H 8.171940 8.212983 9.498145 10.629545 10.606142 40 H 5.914453 6.148828 7.488511 8.494852 8.333493 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913802 4.970040 4.038904 45 H 3.461930 4.492438 5.717570 6.137522 5.430522 46 H 3.323272 3.655702 4.738558 5.443715 5.226127 47 H 4.009957 4.730031 5.643922 5.965034 5.411113 48 H 2.667391 3.193272 3.931823 4.240542 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528032 0.000000 33 H 3.133147 4.160086 0.000000 34 H 4.437306 4.951191 4.913310 0.000000 35 H 2.828816 7.122951 4.811884 3.496324 0.000000 36 H 7.851825 8.679515 8.565688 5.249566 5.203898 37 H 9.143880 8.289850 9.273529 5.652605 6.815303 38 H 11.048033 9.038275 10.897388 7.041280 8.943654 39 H 9.463354 7.351806 9.479927 5.038556 8.087417 40 H 7.142120 6.430618 7.563415 2.781935 5.629959 41 H 3.369128 5.308144 4.159717 3.167092 4.521331 42 H 3.390762 8.069713 4.830279 6.932728 6.061382 43 H 2.135737 8.075729 4.155192 6.558952 4.571772 44 H 2.797208 5.152398 2.705774 3.635796 2.575765 45 H 4.102275 4.582242 3.800278 2.549823 3.015038 46 H 4.249168 7.395452 6.230515 2.672549 3.062344 47 H 4.431904 8.581359 6.845220 3.908530 2.517634 48 H 3.069278 7.893229 5.738728 3.764915 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298271 4.957898 4.302202 0.000000 40 H 4.757934 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819050 10.110458 7.368341 5.462805 42 H 11.093415 12.250835 13.935289 11.606035 9.513841 43 H 9.719739 11.165985 13.144022 11.567579 9.251578 44 H 6.045226 7.113519 9.073826 8.325101 6.128003 45 H 4.822873 5.519133 7.348661 6.698210 4.618241 46 H 5.815422 6.883758 8.458289 6.373311 4.036045 47 H 5.374426 6.967101 8.861973 7.529171 5.141312 48 H 6.704221 8.114519 9.926684 8.087033 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969720 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496671 6.399383 6.061014 4.768275 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818293 48 H 3.557225 5.138041 4.550295 4.421020 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820307375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000013 0.000014 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3619 3372. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1741 1631. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 -0.000000993 -0.000000701 2 9 0.000000034 -0.000000210 -0.000000144 3 9 0.000000960 0.000001257 0.000000546 4 8 0.000000294 0.000000286 0.000000213 5 7 -0.000000738 0.000000095 0.000000732 6 7 -0.000000778 0.000000431 0.000000468 7 7 -0.000000547 0.000000683 0.000001251 8 7 0.000000065 -0.000000318 -0.000000490 9 7 -0.000000357 -0.000000044 0.000000071 10 6 -0.000000728 0.000000797 0.000000973 11 6 -0.000000717 0.000000285 0.000000799 12 6 -0.000000277 0.000000051 0.000000130 13 6 -0.000000014 -0.000000015 0.000000020 14 6 0.000000289 -0.000000158 -0.000000457 15 6 0.000000715 -0.000000117 -0.000000558 16 6 0.000000223 -0.000000526 -0.000000376 17 6 -0.000000366 -0.000000981 -0.000000698 18 6 -0.000000121 -0.000000557 -0.000000481 19 6 -0.000000274 -0.000000190 0.000000020 20 6 -0.000000212 -0.000000509 -0.000000266 21 6 -0.000000446 -0.000000783 -0.000000313 22 6 -0.000000533 -0.000000649 -0.000000298 23 6 -0.000000195 -0.000000319 -0.000000026 24 6 0.000000112 -0.000000057 0.000000044 25 6 0.000000063 -0.000000097 -0.000000259 26 6 0.000000248 0.000000336 0.000000073 27 6 0.000000550 0.000000683 0.000000300 28 6 0.000000725 0.000000927 0.000000332 29 6 0.000000658 0.000000742 0.000000268 30 6 0.000000387 0.000000382 0.000000120 31 6 0.000000210 0.000000184 -0.000000017 32 1 -0.000000986 0.000000775 0.000001213 33 1 -0.000000620 0.000000466 0.000000623 34 1 0.000000181 0.000000155 0.000000068 35 1 0.000000178 -0.000000423 -0.000000472 36 1 -0.000000388 -0.000001225 -0.000000861 37 1 -0.000000614 -0.000001072 -0.000000539 38 1 -0.000000698 -0.000000855 -0.000000342 39 1 0.000000233 0.000000266 0.000000078 40 1 0.000000294 0.000000073 -0.000000135 41 1 0.000000600 0.000000819 0.000000364 42 1 0.000000795 0.000000933 0.000000331 43 1 0.000000356 0.000000245 0.000000013 44 1 -0.000000535 -0.000000214 0.000000080 45 1 -0.000000551 -0.000000275 0.000000080 46 1 0.000000904 0.000000055 -0.000000441 47 1 0.000000891 -0.000000358 -0.000000821 48 1 0.000000912 0.000000020 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001257 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000049 Search for a local minimum. Step number 251 out of a maximum of 270 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 251 DE= -1.12D-10 DEPred=-1.85D-11 R= 6.05D+00 Trust test= 6.05D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.30205532D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004147 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.095214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961562 7.975955 6.687831 2 9 0 -2.023073 10.801316 2.789516 3 9 0 2.366672 9.389045 -0.064360 4 8 0 1.086725 8.436989 4.451641 5 7 0 1.114477 11.198071 5.101790 6 7 0 2.091498 10.926224 5.993002 7 7 0 2.730220 12.591028 4.598077 8 7 0 -0.482873 7.381294 6.490173 9 7 0 3.758085 4.204136 11.986496 10 6 0 3.034048 11.786217 5.648972 11 6 0 1.514410 12.187872 4.279504 12 6 0 -0.113712 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168440 14 6 0 -1.347737 8.334940 4.370522 15 6 0 -1.352045 7.106944 3.450612 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180351 7.281622 8.048476 18 6 0 -0.859632 7.036327 7.770412 19 6 0 2.978136 4.688876 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105091 6.381581 10.065752 22 6 0 0.823494 5.805733 10.917167 23 6 0 2.016634 5.283171 10.397749 24 6 0 2.264244 5.348909 9.020071 25 6 0 1.326479 5.924129 8.176602 26 6 0 0.056267 9.652057 2.717139 27 6 0 1.174308 9.306642 1.956442 28 6 0 1.280401 9.737404 0.642397 29 6 0 0.304991 10.513589 0.034950 30 6 0 -0.814916 10.866136 0.781478 31 6 0 -0.918333 10.434432 2.093904 32 1 0 3.973748 11.838070 6.182012 33 1 0 0.894740 12.578356 3.484234 34 1 0 0.938634 8.021951 5.322106 35 1 0 -2.212219 8.961763 4.133342 36 1 0 -2.730404 7.073614 8.954849 37 1 0 -1.012247 6.804122 10.485756 38 1 0 0.637289 5.764824 11.985026 39 1 0 3.188333 4.946646 8.618767 40 1 0 1.513950 5.969552 7.109693 41 1 0 1.956501 8.704823 2.401812 42 1 0 0.423439 10.832039 -0.994595 43 1 0 -1.610089 11.470840 0.359342 44 1 0 -0.937204 11.094423 4.812065 45 1 0 -0.271816 10.114799 6.132279 46 1 0 -0.462543 6.499244 3.630762 47 1 0 -2.238544 6.494192 3.634459 48 1 0 -1.357623 7.412366 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245414 4.789462 0.000000 5 N 5.432463 3.917684 5.615129 2.836730 0.000000 6 N 5.892392 5.216092 6.255420 3.095425 1.350085 7 N 7.619865 5.391452 5.667732 4.469738 2.191958 8 N 2.556675 5.269120 7.423805 2.780960 4.364278 9 N 9.351799 12.709406 13.192515 9.045842 10.163807 10 C 7.179461 5.892451 6.231692 4.054996 2.080883 11 C 6.601106 4.081224 5.237265 3.779109 1.347518 12 C 4.085591 3.020716 5.826395 2.423344 1.443769 13 C 4.035303 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437950 3.846397 15 C 3.718240 3.812573 5.602846 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535973 4.994585 5.905712 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590940 12.288603 8.010110 9.161404 20 C 3.984201 7.639253 9.498605 4.775618 6.034149 21 C 4.702319 8.726759 10.852356 6.096176 7.023307 22 C 6.076496 9.955777 11.653989 6.985400 7.936031 23 C 6.767349 10.230071 11.244396 6.794666 7.990438 24 C 6.296806 9.323607 9.942841 5.638558 7.133554 25 C 4.981338 8.001697 9.000062 4.499698 6.108509 26 C 5.261464 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670735 28 C 7.592379 4.081050 1.341955 4.029756 4.695451 29 C 7.833951 3.618052 2.350530 4.942726 5.176548 30 C 6.917098 2.344368 3.608288 4.794486 4.743188 31 C 5.596700 1.356071 4.067210 3.683607 3.709831 32 H 7.954264 6.967478 6.899100 4.785022 3.122805 33 H 6.805600 3.486278 4.993076 4.257188 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188605 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615439 6.058725 6.829373 37 H 4.426879 8.731062 11.375583 6.594125 7.267520 38 H 6.775035 10.816708 12.700923 8.005894 8.782188 39 H 7.122250 9.768115 9.788091 5.827880 7.466614 40 H 4.922786 7.383793 7.992941 3.651849 5.615039 41 H 6.564186 4.514709 2.591989 2.242776 3.770300 42 H 8.867644 4.506202 2.593014 5.986460 6.146334 43 H 7.354622 2.554323 4.508660 5.764024 5.476174 44 H 4.164296 2.314244 6.132164 3.359784 2.074628 45 H 3.481095 3.835658 6.773971 2.735914 2.038921 46 H 4.215618 4.653039 5.478078 2.613222 5.170096 47 H 3.470081 4.394505 6.577952 3.936961 5.960058 48 H 4.611222 3.475400 4.884447 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409205 6.406662 0.000000 9 N 9.158927 11.224312 7.634765 0.000000 10 C 1.321493 1.358091 5.699096 9.908400 0.000000 11 C 2.204736 1.319930 5.655032 11.321300 2.084722 12 C 2.427756 3.601762 3.378369 10.062861 3.467303 13 C 3.305712 4.411514 2.978561 10.030035 4.294136 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173272 10.363447 6.779837 16 C 4.681173 6.415651 1.303872 8.895480 5.954640 17 C 5.979698 8.013036 2.306442 7.761698 7.296503 18 C 5.196119 7.335220 1.378391 6.864399 6.497900 19 C 8.220279 10.347226 6.488971 1.162684 9.055899 20 C 5.585038 7.826858 2.462587 5.394848 6.797288 21 C 6.485836 8.745952 3.731878 4.832666 7.653249 22 C 7.216277 9.466082 4.877219 3.510043 8.270829 23 C 7.159011 9.356824 5.091051 2.592506 8.116379 24 C 6.348184 8.498203 4.251780 3.513082 7.307246 25 C 5.511290 7.695705 2.870737 4.835946 6.608236 26 C 4.061644 4.396078 4.436532 11.371204 4.692277 27 C 4.445009 4.492916 5.196915 11.546144 4.820965 28 C 5.540771 5.088472 6.546516 12.862525 5.686713 29 C 6.233800 5.569526 7.218165 13.948925 6.370602 30 C 5.967482 5.487228 6.696534 13.814739 6.273242 31 C 4.950143 4.922777 5.370145 12.591619 5.485175 32 H 2.100013 2.149920 6.310253 9.592471 1.081600 33 H 3.233525 2.147043 6.159784 12.272521 3.144870 34 H 3.195935 4.960893 1.948205 8.181632 4.320567 35 H 5.083249 6.149410 3.323126 10.952241 6.148007 36 H 6.845866 8.901783 3.349730 7.715263 8.146555 37 H 6.841769 9.064166 4.071616 5.636330 8.036682 38 H 8.041090 10.273482 5.836193 3.489286 9.063510 39 H 6.622163 8.649415 4.892462 3.495360 7.458097 40 H 5.113625 7.185504 2.522721 5.651199 6.186921 41 H 4.224866 4.530431 4.941353 10.740952 4.604360 42 H 7.184553 6.300259 8.291609 14.951845 7.201577 43 H 6.762875 6.169277 7.455339 14.724571 7.046109 44 H 3.255140 3.966814 4.099974 10.999739 4.117017 45 H 2.502611 4.183026 2.764901 9.243803 3.735768 46 H 5.630405 6.945449 2.992433 9.638440 6.652172 47 H 6.629849 7.923925 3.467626 10.533776 7.737184 48 H 6.094501 6.953719 4.181371 11.328568 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206088 4.787702 4.820756 3.915364 4.675142 18 C 6.660400 4.388101 4.276860 3.672043 4.348348 19 C 10.358170 8.983866 8.944989 8.925041 9.262460 20 C 7.370166 5.371395 5.292236 4.935460 5.478754 21 C 8.355624 6.411072 6.535335 6.147798 6.770607 22 C 9.234047 7.494130 7.604142 7.346407 7.885148 23 C 9.239049 7.691969 7.643399 7.547168 7.933275 24 C 8.355037 6.849499 6.613081 6.601598 6.869287 25 C 7.379510 5.649072 5.356430 5.239245 5.559544 26 C 3.316252 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667925 28 C 4.391823 4.724888 3.809145 4.772099 4.662099 29 C 4.720398 5.084928 4.352898 5.125935 5.100760 30 C 4.405557 4.397896 3.851229 4.424035 4.641585 31 C 3.710748 3.113914 2.564684 3.126539 3.619522 32 H 3.128936 4.453168 5.221416 6.623565 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332832 2.645472 1.924004 2.496191 3.096278 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126065 5.746096 5.880046 4.951643 5.674294 37 H 8.595716 6.557795 6.822911 6.312848 7.049852 38 H 10.069754 8.353930 8.565227 8.278073 8.865379 39 H 8.606193 7.310123 6.956991 7.078422 7.210530 40 H 6.832091 5.163025 4.640583 4.613824 4.785024 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553794 6.132875 5.436723 6.177139 6.065356 43 H 5.064021 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725672 4.171981 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802349 24 C 5.543671 4.943056 3.763991 2.454113 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314053 6.775110 27 C 4.875676 7.243433 6.564563 10.553806 7.385978 28 C 6.130567 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530559 6.854913 6.616141 11.508980 7.774887 32 H 6.732513 7.881488 6.995807 8.833132 7.081973 33 H 5.738243 7.638317 7.222412 11.280743 8.078414 34 H 2.456342 4.208236 3.193653 7.119450 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744596 2.729525 4.584514 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516695 8.774824 8.669029 13.644156 9.878809 44 H 3.395147 5.153370 5.022547 9.905022 6.144475 45 H 2.546481 3.916785 3.536382 8.150687 4.488625 46 H 2.767613 4.804079 4.193190 8.574687 5.087844 47 H 2.691683 4.484081 4.393338 9.424753 5.576532 48 H 3.436137 5.708148 5.405112 10.243408 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045133 9.089736 9.051075 7.944759 6.731763 27 C 8.715145 9.626735 9.389009 8.169851 7.082016 28 C 10.098552 11.010799 10.749377 9.508536 8.444373 29 C 10.856272 11.868252 11.733482 10.547275 9.401760 30 C 10.335029 11.446583 11.474312 10.382458 9.148600 31 C 8.979829 10.114781 10.203105 9.163140 7.898180 32 H 7.841788 8.290650 8.035511 7.286028 6.779464 33 H 9.094837 10.055943 10.113113 9.207928 8.153739 34 H 5.126631 6.019101 5.867294 4.751562 3.563626 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269437 9.066404 8.697489 7.426858 6.440294 42 H 11.933867 12.934986 12.771597 11.564895 10.440973 43 H 11.062548 12.226342 12.337340 11.291445 10.024919 44 H 7.106653 8.266956 8.584618 7.808170 6.570869 45 H 5.425580 6.531684 6.839287 6.122471 4.929048 46 H 6.445984 7.431456 7.308711 6.148438 4.918945 47 H 6.776860 7.930188 8.081782 7.112776 5.802192 48 H 7.834091 8.936224 8.936441 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668391 5.665725 6.508014 7.280137 7.282975 33 H 3.139219 3.621660 4.036803 4.063081 3.627604 34 H 3.197135 3.610217 4.995925 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302256 8.319309 9.606206 10.030537 9.211749 37 H 8.342894 9.153843 10.523883 11.167570 10.521973 38 H 10.066871 10.649195 12.035373 12.863340 12.395635 39 H 8.171899 8.212943 9.498107 10.629508 10.606105 40 H 5.914407 6.148782 7.488469 8.494813 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976082 4.913797 4.970035 4.038899 45 H 3.461929 4.492440 5.717571 6.137522 5.430520 46 H 3.323266 3.655696 4.738550 5.443707 5.226120 47 H 4.009956 4.730029 5.643920 5.965031 5.411110 48 H 2.667389 3.193272 3.931821 4.240538 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528039 0.000000 33 H 3.133156 4.160087 0.000000 34 H 4.437306 4.951174 4.913301 0.000000 35 H 2.828817 7.122948 4.811890 3.496325 0.000000 36 H 7.851833 8.679535 8.565716 5.249572 5.203898 37 H 9.143914 8.289934 9.273602 5.652639 6.815315 38 H 11.048054 9.038322 10.897429 7.041301 8.943660 39 H 9.463316 7.351624 9.479820 5.038513 8.087408 40 H 7.142079 6.430451 7.563310 2.781869 5.629949 41 H 3.369128 5.308147 4.159714 3.167094 4.521332 42 H 3.390762 8.069726 4.830285 6.932729 6.061383 43 H 2.135737 8.075740 4.155203 6.558952 4.571773 44 H 2.797203 5.152399 2.705774 3.635794 2.575765 45 H 4.102271 4.582244 3.800278 2.549820 3.015030 46 H 4.249162 7.395446 6.230512 2.672560 3.062344 47 H 4.431902 8.581354 6.845224 3.908537 2.517635 48 H 3.069274 7.893230 5.738731 3.764926 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316973 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819086 10.110484 7.368299 5.462756 42 H 11.093418 12.250868 13.935313 11.605999 9.513804 43 H 9.719746 11.166017 13.144042 11.567543 9.251542 44 H 6.045257 7.113585 9.073865 8.325034 6.127932 45 H 4.822900 5.519201 7.348700 6.698138 4.618156 46 H 5.815410 6.883754 8.458293 6.373355 4.036094 47 H 5.374404 6.967075 8.861961 7.529224 5.141372 48 H 6.704209 8.114516 9.926687 8.087064 5.700461 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969715 4.518983 0.000000 45 H 4.568349 7.196537 6.079197 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923654 4.818290 48 H 3.557227 5.138037 4.550289 4.421018 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823167304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000014 -0.000015 0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1103 310. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 -0.000000955 -0.000000835 2 9 -0.000000028 -0.000000185 -0.000000207 3 9 0.000000931 0.000001286 0.000000549 4 8 0.000000164 0.000000368 0.000000068 5 7 -0.000000388 0.000000399 0.000000333 6 7 -0.000000614 0.000000262 0.000000966 7 7 -0.000001092 0.000000728 0.000000875 8 7 0.000000059 -0.000000368 -0.000000167 9 7 -0.000000274 -0.000000127 0.000000150 10 6 -0.000000956 0.000000448 0.000001075 11 6 -0.000000568 0.000000634 0.000000723 12 6 -0.000000509 -0.000000175 0.000000228 13 6 0.000000235 0.000000194 0.000000007 14 6 0.000000259 -0.000000362 -0.000000296 15 6 0.000000819 -0.000000138 -0.000000545 16 6 -0.000000061 -0.000000447 -0.000000560 17 6 -0.000000113 -0.000000968 -0.000000702 18 6 -0.000000124 -0.000000675 -0.000000444 19 6 -0.000000309 -0.000000148 -0.000000004 20 6 -0.000000125 -0.000000498 -0.000000404 21 6 -0.000000438 -0.000000725 -0.000000470 22 6 -0.000000414 -0.000000652 -0.000000267 23 6 -0.000000297 -0.000000251 -0.000000177 24 6 -0.000000063 -0.000000006 -0.000000116 25 6 0.000000069 -0.000000189 -0.000000053 26 6 0.000000358 0.000000297 0.000000132 27 6 0.000000536 0.000000710 0.000000271 28 6 0.000000701 0.000000886 0.000000406 29 6 0.000000645 0.000000769 0.000000281 30 6 0.000000435 0.000000373 0.000000056 31 6 0.000000273 0.000000154 0.000000028 32 1 -0.000000926 0.000000793 0.000001245 33 1 -0.000000520 0.000000358 0.000000756 34 1 0.000000116 0.000000179 0.000000042 35 1 0.000000164 -0.000000444 -0.000000471 36 1 -0.000000369 -0.000001249 -0.000000829 37 1 -0.000000656 -0.000000993 -0.000000509 38 1 -0.000000693 -0.000000829 -0.000000309 39 1 0.000000180 0.000000235 0.000000112 40 1 0.000000256 0.000000037 -0.000000090 41 1 0.000000594 0.000000829 0.000000368 42 1 0.000000785 0.000000923 0.000000356 43 1 0.000000347 0.000000242 0.000000001 44 1 -0.000000440 -0.000000223 0.000000112 45 1 -0.000000503 -0.000000206 0.000000115 46 1 0.000000845 0.000000072 -0.000000463 47 1 0.000000860 -0.000000381 -0.000000827 48 1 0.000000910 0.000000016 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000053 Search for a local minimum. Step number 252 out of a maximum of 270 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 252 DE= 1.05D-10 DEPred=-2.10D-11 R=-5.01D+00 Trust test=-5.01D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.89306961D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004388 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.352219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961547 7.975982 6.687839 2 9 0 -2.023079 10.801299 2.789506 3 9 0 2.366693 9.389066 -0.064347 4 8 0 1.086733 8.437001 4.451648 5 7 0 1.114457 11.198088 5.101788 6 7 0 2.091480 10.926256 5.993002 7 7 0 2.730179 12.591067 4.598074 8 7 0 -0.482868 7.381282 6.490169 9 7 0 3.758066 4.204083 11.986487 10 6 0 3.034018 11.786261 5.648970 11 6 0 1.514376 12.187894 4.279502 12 6 0 -0.113723 10.439114 5.102064 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347728 8.334931 4.370520 15 6 0 -1.352019 7.106931 3.450615 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180337 7.281649 8.048485 18 6 0 -0.859623 7.036332 7.770414 19 6 0 2.978122 4.688834 11.273369 20 6 0 0.127342 6.443663 8.683989 21 6 0 -0.105056 6.381640 10.065759 22 6 0 0.823524 5.805781 10.917172 23 6 0 2.016626 5.283143 10.397743 24 6 0 2.264205 5.348817 9.020057 25 6 0 1.326446 5.924050 8.176591 26 6 0 0.056272 9.652059 2.717141 27 6 0 1.174320 9.306653 1.956450 28 6 0 1.280416 9.737415 0.642405 29 6 0 0.305001 10.513591 0.034952 30 6 0 -0.814913 10.866128 0.781474 31 6 0 -0.918333 10.434424 2.093900 32 1 0 3.973718 11.838129 6.182010 33 1 0 0.894700 12.578367 3.484230 34 1 0 0.938640 8.021955 5.322109 35 1 0 -2.212215 8.961744 4.133333 36 1 0 -2.730386 7.073652 8.954864 37 1 0 -1.012181 6.804242 10.485769 38 1 0 0.637344 5.764920 11.985038 39 1 0 3.188265 4.946496 8.618745 40 1 0 1.513892 5.969426 7.109675 41 1 0 1.956516 8.704842 2.401825 42 1 0 0.423451 10.832040 -0.994592 43 1 0 -1.610089 11.470823 0.359333 44 1 0 -0.937224 11.094414 4.812066 45 1 0 -0.271822 10.114800 6.132281 46 1 0 -0.462514 6.499238 3.630773 47 1 0 -2.238514 6.494172 3.634456 48 1 0 -1.357592 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789461 0.000000 5 N 5.432434 3.917680 5.615124 2.836733 0.000000 6 N 5.892368 5.216090 6.255412 3.095429 1.350085 7 N 7.619835 5.391443 5.667725 4.469745 2.191957 8 N 2.556675 5.269124 7.423805 2.780964 4.364294 9 N 9.351796 12.709419 13.192519 9.045851 10.163850 10 C 7.179435 5.892445 6.231682 4.055002 2.080882 11 C 6.601074 4.081215 5.237262 3.779115 1.347518 12 C 4.085560 3.020718 5.826394 2.423343 1.443769 13 C 4.035291 2.888580 4.880697 1.401383 2.498485 14 C 2.846617 3.006439 5.880150 2.437950 3.846398 15 C 3.718259 3.812576 5.602849 2.952739 5.054448 16 C 1.739512 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330050 9.535971 4.994580 5.905691 18 C 2.544208 6.351224 8.793632 4.094433 5.323418 19 C 8.192197 11.590952 12.288606 8.010118 9.161444 20 C 3.984200 7.639256 9.498604 4.775619 6.034163 21 C 4.702320 8.726743 10.852336 6.096156 7.023275 22 C 6.076496 9.955768 11.653972 6.985385 7.936014 23 C 6.767346 10.230080 11.244398 6.794672 7.990471 24 C 6.296803 9.323632 9.942862 5.638589 7.133633 25 C 4.981335 8.001722 9.000084 4.499732 6.108586 26 C 5.261455 2.376907 3.625450 2.355149 3.032574 27 C 6.423561 3.626473 2.347800 2.643857 3.670731 28 C 7.592376 4.081050 1.341955 4.029755 4.695446 29 C 7.833946 3.618052 2.350530 4.942725 5.176542 30 C 6.917090 2.344368 3.608288 4.794485 4.743182 31 C 5.596690 1.356071 4.067210 3.683607 3.709826 32 H 7.954241 6.967472 6.899088 4.785029 3.122804 33 H 6.805564 3.486266 4.993076 4.257193 2.137746 34 H 4.132650 4.786502 5.737790 0.975652 3.188617 35 H 2.838790 2.285958 6.226517 3.355553 4.123819 36 H 2.450926 7.239286 10.615438 6.058718 6.829347 37 H 4.426881 8.731027 11.375547 6.594085 7.267443 38 H 6.775037 10.816689 12.700896 8.005868 8.782145 39 H 7.122245 9.768155 9.788131 5.827930 7.466731 40 H 4.922780 7.383834 7.992984 3.651917 5.615164 41 H 6.564183 4.514709 2.591989 2.242775 3.770298 42 H 8.867640 4.506202 2.593014 5.986459 6.146327 43 H 7.354613 2.554323 4.508660 5.764023 5.476168 44 H 4.164256 2.314249 6.132168 3.359784 2.074627 45 H 3.481065 3.835665 6.773969 2.735911 2.038921 46 H 4.215636 4.653043 5.478086 2.613221 5.170098 47 H 3.470112 4.394507 6.577955 3.936960 5.960059 48 H 4.611240 3.475406 4.884448 3.350816 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409227 6.406680 0.000000 9 N 9.158984 11.224379 7.634764 0.000000 10 C 1.321493 1.358091 5.699118 9.908471 0.000000 11 C 2.204736 1.319930 5.655046 11.321352 2.084722 12 C 2.427756 3.601762 3.378378 10.062884 3.467303 13 C 3.305713 4.411514 2.978565 10.030045 4.294137 14 C 4.601692 5.898797 2.479988 10.056639 5.722396 15 C 5.736608 6.932298 3.173261 10.363427 6.779839 16 C 4.681177 6.415652 1.303872 8.895479 5.954644 17 C 5.979682 8.013016 2.306443 7.761694 7.296486 18 C 5.196125 7.335224 1.378391 6.864398 6.497907 19 C 8.220331 10.347285 6.488970 1.162684 9.055963 20 C 5.585060 7.826879 2.462587 5.394846 6.797313 21 C 6.485804 8.745920 3.731872 4.832666 7.653218 22 C 7.216262 9.466068 4.877215 3.510043 8.270816 23 C 7.159056 9.356873 5.091051 2.592506 8.116433 24 C 6.348285 8.498308 4.251783 3.513082 7.307361 25 C 5.511388 7.695801 2.870743 4.835945 6.608342 26 C 4.061640 4.396073 4.436535 11.371213 4.692272 27 C 4.445003 4.492911 5.196916 11.546151 4.820958 28 C 5.540764 5.088464 6.546517 12.862531 5.686703 29 C 6.233792 5.569514 7.218166 13.948933 6.370590 30 C 5.967475 5.487215 6.696536 13.814749 6.273231 31 C 4.950138 4.922767 5.370148 12.591629 5.485168 32 H 2.100013 2.149920 6.310278 9.592555 1.081600 33 H 3.233526 2.147043 6.159794 12.272566 3.144870 34 H 3.195952 4.960910 1.948208 8.181641 4.320584 35 H 5.083253 6.149408 3.323128 10.952243 6.148008 36 H 6.845844 8.901756 3.349730 7.715256 8.146531 37 H 6.841686 9.064081 4.071605 5.636332 8.036596 38 H 8.041044 10.273435 5.836187 3.489287 9.063462 39 H 6.622311 8.649572 4.892468 3.495359 7.458267 40 H 5.113779 7.185653 2.522732 5.651199 6.187084 41 H 4.224861 4.530431 4.941353 10.740958 4.604357 42 H 7.184544 6.300245 8.291610 14.951852 7.201564 43 H 6.762869 6.169263 7.455342 14.724581 7.046097 44 H 3.255139 3.966813 4.099978 10.999760 4.117016 45 H 2.502610 4.183025 2.764913 9.243824 3.735766 46 H 5.630409 6.945454 2.992417 9.638412 6.652177 47 H 6.629854 7.923926 3.467615 10.533750 7.737187 48 H 6.094500 6.953717 4.181361 11.328546 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206066 4.787680 4.820747 3.915364 4.675153 18 C 6.660400 4.388096 4.276857 3.672041 4.348345 19 C 10.358216 8.983887 8.944998 8.925039 9.262441 20 C 7.370180 5.371399 5.292237 4.935458 5.478745 21 C 8.355592 6.411040 6.535315 6.147791 6.770606 22 C 9.234030 7.494111 7.604129 7.346400 7.885142 23 C 9.239087 7.691986 7.643406 7.547166 7.933257 24 C 8.355123 6.849550 6.613109 6.601601 6.869260 25 C 7.379591 5.649124 5.356460 5.239249 5.559518 26 C 3.316248 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623907 3.667928 28 C 4.391818 4.724888 3.809145 4.772100 4.662103 29 C 4.720390 5.084929 4.352898 5.125936 5.100765 30 C 4.405548 4.397898 3.851229 4.424036 4.641590 31 C 3.710739 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221417 6.623570 7.629432 33 H 1.081168 2.865433 3.577862 4.880650 5.914854 34 H 4.332846 2.645477 1.924004 2.496188 3.096268 35 H 4.931215 2.743124 2.169647 1.093842 2.155545 36 H 8.126037 5.746070 5.880037 4.951644 5.674307 37 H 8.595636 6.557729 6.822871 6.312834 7.049859 38 H 10.069710 8.353892 8.565203 8.278064 8.865378 39 H 8.606323 7.310200 6.957037 7.078428 7.210495 40 H 6.832219 5.163113 4.640639 4.613832 4.784985 41 H 3.981559 3.819016 2.722644 3.864016 3.820954 42 H 5.553785 6.132876 5.436723 6.177140 6.065360 43 H 5.064010 5.079078 4.700319 5.098262 5.354080 44 H 2.736725 1.091636 2.188440 2.824575 4.233867 45 H 3.304695 1.091569 2.178221 2.725676 4.171982 46 H 6.057206 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880572 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613037 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503318 3.718857 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720729 1.401893 26 C 3.865469 6.248560 5.763372 10.314061 6.775111 27 C 4.875677 7.243429 6.564561 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991055 8.560669 12.937364 9.560425 30 C 5.872798 8.217197 7.969606 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508988 7.774888 32 H 6.732519 7.881474 6.995818 8.833208 7.082003 33 H 5.738237 7.638292 7.222408 11.280783 8.078424 34 H 2.456341 4.208230 3.193650 7.119458 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829084 2.744605 2.729523 4.584516 2.162161 38 H 6.867992 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882179 4.633841 2.675365 3.408082 40 H 3.779264 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791645 6.922745 42 H 7.643647 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644165 9.878811 44 H 3.395138 5.153341 5.022537 9.905040 6.144475 45 H 2.546479 3.916761 3.536376 8.150707 4.488629 46 H 2.767613 4.804088 4.193184 8.574661 5.087830 47 H 2.691686 4.484100 4.393338 9.424730 5.576523 48 H 3.436137 5.708158 5.405108 10.243388 6.527921 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045114 9.089722 9.051081 7.944785 6.731789 27 C 8.715125 9.626719 9.389012 8.169875 7.082041 28 C 10.098533 11.010783 10.749380 9.508559 8.444396 29 C 10.856254 11.868238 11.733486 10.547297 9.401783 30 C 10.335012 11.446570 11.474318 10.382482 9.148623 31 C 8.979811 10.114768 10.203112 9.163165 7.898204 32 H 7.841758 8.290640 8.035574 7.286159 6.779581 33 H 9.094804 10.055925 10.113144 9.208003 8.153808 34 H 5.126612 6.019088 5.867300 4.751590 3.563659 35 H 6.803730 8.074423 8.405834 7.547957 6.172329 36 H 2.933484 4.253050 5.274651 5.284434 4.287795 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269416 9.066387 8.697492 7.426882 6.440320 42 H 11.933849 12.934971 12.771600 11.564917 10.440994 43 H 11.062532 12.226330 12.337347 11.291468 10.024941 44 H 7.106619 8.266934 8.584631 7.808215 6.570912 45 H 5.425545 6.531662 6.839303 6.122522 4.929102 46 H 6.445979 7.431446 7.308687 6.148402 4.918910 47 H 6.776870 7.930190 8.081761 7.112736 5.802152 48 H 7.834088 8.936216 8.936423 7.821867 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668386 5.665718 6.508003 7.280124 7.282963 33 H 3.139215 3.621659 4.036801 4.063074 3.627593 34 H 3.197134 3.610215 4.995923 5.879096 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302248 8.319304 9.606203 10.030533 9.211743 37 H 8.342856 9.153805 10.523846 11.167534 10.521938 38 H 10.066846 10.649169 12.035347 12.863315 12.395612 39 H 8.171942 8.212985 9.498147 10.629547 10.606144 40 H 5.914456 6.148831 7.488513 8.494854 8.333495 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976086 4.913802 4.970041 4.038905 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323272 3.655703 4.738558 5.443715 5.226128 47 H 4.009957 4.730031 5.643923 5.965034 5.411113 48 H 2.667391 3.193272 3.931823 4.240543 3.853231 31 32 33 34 35 31 C 0.000000 32 H 6.528031 0.000000 33 H 3.133146 4.160086 0.000000 34 H 4.437306 4.951193 4.913311 0.000000 35 H 2.828816 7.122951 4.811883 3.496323 0.000000 36 H 7.851825 8.679514 8.565686 5.249566 5.203898 37 H 9.143878 8.289846 9.273525 5.652603 6.815302 38 H 11.048031 9.038273 10.897386 7.041279 8.943653 39 H 9.463356 7.351817 9.479934 5.038559 8.087418 40 H 7.142123 6.430628 7.563422 2.781938 5.629960 41 H 3.369128 5.308143 4.159718 3.167091 4.521331 42 H 3.390762 8.069711 4.830278 6.932727 6.061382 43 H 2.135737 8.075728 4.155190 6.558952 4.571772 44 H 2.797208 5.152398 2.705774 3.635796 2.575764 45 H 4.102275 4.582242 3.800278 2.549823 3.015038 46 H 4.249168 7.395452 6.230515 2.672548 3.062344 47 H 4.431904 8.581359 6.845220 3.908529 2.517634 48 H 3.069278 7.893229 5.738727 3.764914 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.715542 2.459457 0.000000 39 H 6.298270 4.957898 4.302202 0.000000 40 H 4.757933 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819048 10.110456 7.368343 5.462808 42 H 11.093415 12.250833 13.935288 11.606037 9.513844 43 H 9.719739 11.165983 13.144021 11.567581 9.251580 44 H 6.045224 7.113515 9.073824 8.325104 6.128007 45 H 4.822871 5.519129 7.348659 6.698214 4.618246 46 H 5.815422 6.883759 8.458288 6.373309 4.036042 47 H 5.374428 6.967103 8.861973 7.529168 5.141308 48 H 6.704222 8.114519 9.926684 8.087032 5.700428 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969721 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496671 6.399383 6.061015 4.768275 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818293 48 H 3.557225 5.138041 4.550295 4.421020 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820213089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000015 0.000016 -0.000021 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1932. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3314 3038. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 -0.000000994 -0.000000697 2 9 0.000000044 -0.000000214 -0.000000136 3 9 0.000000962 0.000001254 0.000000545 4 8 0.000000308 0.000000276 0.000000234 5 7 -0.000000785 0.000000063 0.000000765 6 7 -0.000000784 0.000000459 0.000000414 7 7 -0.000000496 0.000000678 0.000001293 8 7 0.000000064 -0.000000320 -0.000000504 9 7 -0.000000358 -0.000000041 0.000000070 10 6 -0.000000692 0.000000826 0.000000974 11 6 -0.000000731 0.000000253 0.000000803 12 6 -0.000000265 0.000000067 0.000000116 13 6 -0.000000029 -0.000000027 0.000000019 14 6 0.000000289 -0.000000143 -0.000000467 15 6 0.000000707 -0.000000117 -0.000000560 16 6 0.000000231 -0.000000525 -0.000000366 17 6 -0.000000374 -0.000000984 -0.000000703 18 6 -0.000000119 -0.000000551 -0.000000474 19 6 -0.000000269 -0.000000196 0.000000026 20 6 -0.000000216 -0.000000509 -0.000000265 21 6 -0.000000450 -0.000000785 -0.000000308 22 6 -0.000000548 -0.000000646 -0.000000295 23 6 -0.000000187 -0.000000323 -0.000000021 24 6 0.000000120 -0.000000057 0.000000041 25 6 0.000000061 -0.000000091 -0.000000269 26 6 0.000000234 0.000000341 0.000000064 27 6 0.000000552 0.000000682 0.000000300 28 6 0.000000727 0.000000929 0.000000331 29 6 0.000000660 0.000000740 0.000000264 30 6 0.000000383 0.000000383 0.000000122 31 6 0.000000202 0.000000183 -0.000000013 32 1 -0.000000992 0.000000775 0.000001209 33 1 -0.000000630 0.000000475 0.000000611 34 1 0.000000191 0.000000152 0.000000073 35 1 0.000000178 -0.000000421 -0.000000472 36 1 -0.000000389 -0.000001224 -0.000000864 37 1 -0.000000611 -0.000001077 -0.000000540 38 1 -0.000000699 -0.000000857 -0.000000341 39 1 0.000000237 0.000000267 0.000000076 40 1 0.000000296 0.000000074 -0.000000135 41 1 0.000000598 0.000000820 0.000000362 42 1 0.000000795 0.000000935 0.000000328 43 1 0.000000355 0.000000246 0.000000013 44 1 -0.000000545 -0.000000214 0.000000075 45 1 -0.000000555 -0.000000282 0.000000074 46 1 0.000000907 0.000000054 -0.000000439 47 1 0.000000893 -0.000000357 -0.000000821 48 1 0.000000912 0.000000021 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001293 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000057 Search for a local minimum. Step number 253 out of a maximum of 270 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 253 DE= -4.09D-12 DEPred=-2.35D-11 R= 1.74D-01 Trust test= 1.74D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.67020592D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004682 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 -0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 -0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 0.00000 0.00000 2.09758 A59 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0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.685669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961563 7.975954 6.687830 2 9 0 -2.023072 10.801317 2.789517 3 9 0 2.366671 9.389044 -0.064362 4 8 0 1.086724 8.436988 4.451641 5 7 0 1.114479 11.198070 5.101790 6 7 0 2.091499 10.926222 5.993003 7 7 0 2.730223 12.591025 4.598078 8 7 0 -0.482874 7.381295 6.490173 9 7 0 3.758087 4.204140 11.986497 10 6 0 3.034050 11.786214 5.648973 11 6 0 1.514413 12.187870 4.279505 12 6 0 -0.113711 10.439112 5.102063 13 6 0 -0.055713 9.197586 4.168440 14 6 0 -1.347737 8.334941 4.370522 15 6 0 -1.352047 7.106945 3.450612 16 6 0 -1.466695 7.890384 5.802419 17 6 0 -2.180352 7.281620 8.048475 18 6 0 -0.859632 7.036327 7.770412 19 6 0 2.978137 4.688879 11.273377 20 6 0 0.127337 6.443668 8.683990 21 6 0 -0.105093 6.381578 10.065751 22 6 0 0.823493 5.805730 10.917166 23 6 0 2.016635 5.283173 10.397749 24 6 0 2.264247 5.348915 9.020072 25 6 0 1.326481 5.924134 8.176603 26 6 0 0.056266 9.652057 2.717139 27 6 0 1.174307 9.306641 1.956441 28 6 0 1.280400 9.737403 0.642396 29 6 0 0.304990 10.513589 0.034949 30 6 0 -0.814916 10.866137 0.781478 31 6 0 -0.918334 10.434432 2.093904 32 1 0 3.973750 11.838066 6.182013 33 1 0 0.894744 12.578355 3.484234 34 1 0 0.938634 8.021951 5.322106 35 1 0 -2.212220 8.961764 4.133343 36 1 0 -2.730405 7.073611 8.954848 37 1 0 -1.012252 6.804114 10.485756 38 1 0 0.637285 5.764818 11.985025 39 1 0 3.188338 4.946656 8.618768 40 1 0 1.513953 5.969561 7.109694 41 1 0 1.956500 8.704822 2.401811 42 1 0 0.423438 10.832038 -0.994595 43 1 0 -1.610089 11.470840 0.359342 44 1 0 -0.937202 11.094424 4.812064 45 1 0 -0.271816 10.114799 6.132279 46 1 0 -0.462545 6.499245 3.630761 47 1 0 -2.238545 6.494193 3.634459 48 1 0 -1.357625 7.412367 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905129 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647766 4.245414 4.789462 0.000000 5 N 5.432465 3.917684 5.615130 2.836730 0.000000 6 N 5.892393 5.216092 6.255422 3.095424 1.350085 7 N 7.619867 5.391453 5.667733 4.469737 2.191958 8 N 2.556675 5.269119 7.423805 2.780960 4.364277 9 N 9.351799 12.709405 13.192515 9.045841 10.163804 10 C 7.179462 5.892452 6.231694 4.054995 2.080883 11 C 6.601109 4.081225 5.237265 3.779109 1.347518 12 C 4.085593 3.020715 5.826395 2.423344 1.443769 13 C 4.035304 2.888578 4.880698 1.401383 2.498485 14 C 2.846616 3.006437 5.880149 2.437950 3.846397 15 C 3.718239 3.812572 5.602845 2.952741 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330059 9.535973 4.994586 5.905713 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590940 12.288603 8.010109 9.161401 20 C 3.984201 7.639252 9.498605 4.775618 6.034148 21 C 4.702319 8.726760 10.852357 6.096178 7.023309 22 C 6.076496 9.955778 11.653990 6.985401 7.936032 23 C 6.767349 10.230070 11.244396 6.794666 7.990436 24 C 6.296807 9.323605 9.942840 5.638556 7.133548 25 C 4.981339 8.001695 9.000061 4.499696 6.108504 26 C 5.261464 2.376907 3.625450 2.355150 3.032578 27 C 6.423565 3.626473 2.347800 2.643858 3.670736 28 C 7.592379 4.081050 1.341955 4.029756 4.695452 29 C 7.833951 3.618052 2.350530 4.942726 5.176549 30 C 6.917098 2.344368 3.608288 4.794486 4.743189 31 C 5.596701 1.356071 4.067210 3.683607 3.709831 32 H 7.954265 6.967479 6.899102 4.785022 3.122805 33 H 6.805603 3.486280 4.993075 4.257188 2.137746 34 H 4.132657 4.786501 5.737793 0.975652 3.188604 35 H 2.838793 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239297 10.615440 6.058725 6.829374 37 H 4.426879 8.731064 11.375586 6.594128 7.267525 38 H 6.775035 10.816709 12.700925 8.005896 8.782190 39 H 7.122250 9.768112 9.788089 5.827877 7.466606 40 H 4.922787 7.383790 7.992939 3.651845 5.615031 41 H 6.564187 4.514709 2.591989 2.242776 3.770301 42 H 8.867644 4.506202 2.593014 5.986460 6.146335 43 H 7.354623 2.554323 4.508660 5.764024 5.476174 44 H 4.164299 2.314244 6.132163 3.359784 2.074628 45 H 3.481096 3.835657 6.773971 2.735914 2.038921 46 H 4.215617 4.653038 5.478078 2.613222 5.170096 47 H 3.470079 4.394505 6.577952 3.936961 5.960058 48 H 4.611221 3.475400 4.884447 3.350822 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409203 6.406660 0.000000 9 N 9.158923 11.224307 7.634765 0.000000 10 C 1.321493 1.358091 5.699094 9.908395 0.000000 11 C 2.204736 1.319930 5.655031 11.321296 2.084722 12 C 2.427756 3.601762 3.378369 10.062859 3.467303 13 C 3.305711 4.411514 2.978560 10.030034 4.294136 14 C 4.601687 5.898796 2.479990 10.056641 5.722392 15 C 5.736605 6.932297 3.173273 10.363449 6.779837 16 C 4.681172 6.415651 1.303872 8.895480 5.954640 17 C 5.979699 8.013037 2.306442 7.761698 7.296503 18 C 5.196118 7.335219 1.378391 6.864399 6.497899 19 C 8.220275 10.347221 6.488971 1.162684 9.055893 20 C 5.585036 7.826856 2.462587 5.394848 6.797286 21 C 6.485838 8.745954 3.731878 4.832666 7.653251 22 C 7.216277 9.466082 4.877219 3.510043 8.270829 23 C 7.159007 9.356820 5.091051 2.592506 8.116375 24 C 6.348176 8.498195 4.251779 3.513082 7.307238 25 C 5.511283 7.695698 2.870737 4.835946 6.608228 26 C 4.061644 4.396079 4.436532 11.371204 4.692277 27 C 4.445010 4.492917 5.196915 11.546144 4.820966 28 C 5.540773 5.088474 6.546516 12.862525 5.686714 29 C 6.233801 5.569528 7.218165 13.948925 6.370604 30 C 5.967483 5.487230 6.696534 13.814739 6.273244 31 C 4.950144 4.922779 5.370145 12.591618 5.485177 32 H 2.100013 2.149920 6.310251 9.592464 1.081600 33 H 3.233525 2.147043 6.159783 12.272517 3.144870 34 H 3.195934 4.960892 1.948205 8.181632 4.320565 35 H 5.083249 6.149411 3.323126 10.952241 6.148007 36 H 6.845867 8.901784 3.349730 7.715263 8.146556 37 H 6.841773 9.064171 4.071616 5.636330 8.036687 38 H 8.041092 10.273484 5.836193 3.489286 9.063512 39 H 6.622153 8.649404 4.892461 3.495360 7.458085 40 H 5.113614 7.185493 2.522721 5.651199 6.186910 41 H 4.224867 4.530431 4.941353 10.740952 4.604361 42 H 7.184555 6.300261 8.291609 14.951845 7.201579 43 H 6.762876 6.169279 7.455339 14.724570 7.046111 44 H 3.255140 3.966814 4.099974 10.999738 4.117017 45 H 2.502611 4.183026 2.764901 9.243802 3.735768 46 H 5.630404 6.945449 2.992434 9.638441 6.652172 47 H 6.629849 7.923925 3.467627 10.533778 7.737183 48 H 6.094501 6.953719 4.181372 11.328569 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969357 2.523794 1.504031 2.481515 17 C 7.206089 4.787704 4.820756 3.915364 4.675142 18 C 6.660400 4.388102 4.276860 3.672043 4.348348 19 C 10.358166 8.983865 8.944988 8.925041 9.262461 20 C 7.370164 5.371395 5.292236 4.935460 5.478755 21 C 8.355626 6.411074 6.535336 6.147799 6.770607 22 C 9.234047 7.494132 7.604143 7.346407 7.885148 23 C 9.239046 7.691968 7.643398 7.547168 7.933276 24 C 8.355031 6.849496 6.613079 6.601598 6.869289 25 C 7.379504 5.649069 5.356428 5.239245 5.559546 26 C 3.316253 2.517183 1.524913 2.537656 2.999821 27 C 3.716689 3.582795 2.533334 3.623906 3.667925 28 C 4.391823 4.724888 3.809145 4.772099 4.662099 29 C 4.720400 5.084928 4.352898 5.125935 5.100760 30 C 4.405559 4.397896 3.851229 4.424035 4.641585 31 C 3.710749 3.113914 2.564684 3.126538 3.619522 32 H 3.128936 4.453168 5.221416 6.623565 7.629428 33 H 1.081168 2.865434 3.577863 4.880654 5.914856 34 H 4.332831 2.645472 1.924004 2.496191 3.096279 35 H 4.931218 2.743121 2.169646 1.093842 2.155545 36 H 8.126067 5.746098 5.880047 4.951643 5.674293 37 H 8.595721 6.557799 6.822913 6.312849 7.049852 38 H 10.069757 8.353933 8.565229 8.278073 8.865379 39 H 8.606184 7.310118 6.956988 7.078421 7.210532 40 H 6.832082 5.163019 4.640579 4.613823 4.785027 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553795 6.132875 5.436723 6.177139 6.065355 43 H 5.064022 5.079075 4.700319 5.098260 5.354075 44 H 2.736725 1.091636 2.188440 2.824578 4.233868 45 H 3.304696 1.091569 2.178220 2.725672 4.171980 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880575 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802349 24 C 5.543671 4.943057 3.763991 2.454113 2.424421 25 C 4.159895 3.762588 2.486173 3.720730 1.401893 26 C 3.865470 6.248567 5.763375 10.314052 6.775110 27 C 4.875676 7.243434 6.564564 10.553806 7.385978 28 C 6.130566 8.535671 7.917333 11.890654 8.766155 29 C 6.579041 8.991059 8.560671 12.937357 9.560425 30 C 5.872799 8.217203 7.969608 12.752479 9.104711 31 C 4.530559 6.854913 6.616141 11.508979 7.774887 32 H 6.732513 7.881488 6.995806 8.833125 7.081970 33 H 5.738244 7.638319 7.222412 11.280740 8.078413 34 H 2.456343 4.208237 3.193653 7.119450 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938858 37 H 4.829093 2.744596 2.729525 4.584514 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882187 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955932 10.631109 43 H 6.516695 8.774824 8.669029 13.644155 9.878809 44 H 3.395148 5.153372 5.022548 9.905021 6.144475 45 H 2.546480 3.916787 3.536382 8.150687 4.488625 46 H 2.767613 4.804079 4.193190 8.574689 5.087845 47 H 2.691682 4.484080 4.393338 9.424755 5.576533 48 H 3.436137 5.708148 5.405112 10.243409 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045134 9.089737 9.051075 7.944758 6.731761 27 C 8.715146 9.626736 9.389008 8.169849 7.082014 28 C 10.098553 11.010800 10.749377 9.508535 8.444372 29 C 10.856274 11.868253 11.733481 10.547273 9.401759 30 C 10.335030 11.446583 11.474311 10.382457 9.148598 31 C 8.979830 10.114781 10.203105 9.163139 7.898178 32 H 7.841789 8.290649 8.035505 7.286018 6.779455 33 H 9.094839 10.055944 10.113110 9.207923 8.153734 34 H 5.126633 6.019102 5.867294 4.751560 3.563624 35 H 6.803735 8.074426 8.405832 7.547950 6.172322 36 H 2.933475 4.253046 5.274658 5.284447 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269438 9.066405 8.697489 7.426856 6.440293 42 H 11.933868 12.934987 12.771597 11.564894 10.440972 43 H 11.062549 12.226342 12.337340 11.291443 10.024917 44 H 7.106655 8.266958 8.584617 7.808167 6.570866 45 H 5.425582 6.531686 6.839287 6.122468 4.929045 46 H 6.445984 7.431457 7.308713 6.148440 4.918948 47 H 6.776859 7.930188 8.081783 7.112779 5.802194 48 H 7.834091 8.936224 8.936442 7.821895 6.540011 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665726 6.508016 7.280139 7.282977 33 H 3.139220 3.621659 4.036803 4.063081 3.627605 34 H 3.197135 3.610218 4.995925 5.879098 5.637520 35 H 2.761914 4.040595 4.998671 5.053844 4.100499 36 H 7.302256 8.319309 9.606207 10.030537 9.211750 37 H 8.342896 9.153845 10.523885 11.167573 10.521976 38 H 10.066873 10.649197 12.035375 12.863341 12.395637 39 H 8.171897 8.212940 9.498104 10.629505 10.606102 40 H 5.914404 6.148779 7.488466 8.494810 8.333451 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976081 4.913797 4.970034 4.038898 45 H 3.461929 4.492440 5.717571 6.137521 5.430519 46 H 3.323266 3.655695 4.738550 5.443706 5.226120 47 H 4.009955 4.730029 5.643920 5.965031 5.411110 48 H 2.667389 3.193272 3.931821 4.240538 3.853225 31 32 33 34 35 31 C 0.000000 32 H 6.528040 0.000000 33 H 3.133157 4.160087 0.000000 34 H 4.437306 4.951172 4.913300 0.000000 35 H 2.828817 7.122948 4.811890 3.496325 0.000000 36 H 7.851833 8.679536 8.565718 5.249573 5.203898 37 H 9.143916 8.289939 9.273607 5.652642 6.815315 38 H 11.048055 9.038323 10.897432 7.041303 8.943660 39 H 9.463313 7.351610 9.479812 5.038510 8.087407 40 H 7.142076 6.430439 7.563302 2.781864 5.629948 41 H 3.369128 5.308148 4.159714 3.167094 4.521332 42 H 3.390762 8.069728 4.830286 6.932729 6.061383 43 H 2.135737 8.075742 4.155204 6.558952 4.571773 44 H 2.797203 5.152399 2.705774 3.635794 2.575765 45 H 4.102271 4.582244 3.800278 2.549820 3.015029 46 H 4.249162 7.395445 6.230512 2.672561 3.062344 47 H 4.431902 8.581354 6.845224 3.908538 2.517635 48 H 3.069273 7.893231 5.738731 3.764927 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316971 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298286 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819089 10.110486 7.368296 5.462752 42 H 11.093418 12.250871 13.935315 11.605996 9.513802 43 H 9.719746 11.166020 13.144044 11.567541 9.251539 44 H 6.045260 7.113590 9.073868 8.325030 6.127927 45 H 4.822901 5.519206 7.348703 6.698134 4.618150 46 H 5.815410 6.883754 8.458293 6.373358 4.036098 47 H 5.374402 6.967074 8.861960 7.529228 5.141376 48 H 6.704208 8.114516 9.926688 8.087066 5.700464 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969714 4.518982 0.000000 45 H 4.568349 7.196537 6.079196 1.773519 0.000000 46 H 3.496665 6.399374 6.061007 4.768275 4.400705 47 H 4.899460 6.879768 5.990690 4.923654 4.818290 48 H 3.557227 5.138036 4.550288 4.421017 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2823334611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000016 -0.000017 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2848 2418. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000000955 -0.000000839 2 9 -0.000000039 -0.000000180 -0.000000216 3 9 0.000000929 0.000001289 0.000000550 4 8 0.000000147 0.000000380 0.000000045 5 7 -0.000000337 0.000000433 0.000000298 6 7 -0.000000609 0.000000233 0.000001022 7 7 -0.000001146 0.000000735 0.000000832 8 7 0.000000061 -0.000000366 -0.000000151 9 7 -0.000000272 -0.000000130 0.000000152 10 6 -0.000000996 0.000000415 0.000001073 11 6 -0.000000553 0.000000667 0.000000719 12 6 -0.000000521 -0.000000191 0.000000243 13 6 0.000000251 0.000000207 0.000000008 14 6 0.000000259 -0.000000378 -0.000000285 15 6 0.000000828 -0.000000138 -0.000000542 16 6 -0.000000070 -0.000000450 -0.000000571 17 6 -0.000000104 -0.000000965 -0.000000697 18 6 -0.000000127 -0.000000682 -0.000000451 19 6 -0.000000317 -0.000000141 -0.000000013 20 6 -0.000000121 -0.000000498 -0.000000406 21 6 -0.000000435 -0.000000724 -0.000000475 22 6 -0.000000396 -0.000000656 -0.000000271 23 6 -0.000000305 -0.000000247 -0.000000181 24 6 -0.000000073 -0.000000005 -0.000000112 25 6 0.000000072 -0.000000195 -0.000000043 26 6 0.000000374 0.000000292 0.000000143 27 6 0.000000533 0.000000712 0.000000271 28 6 0.000000698 0.000000884 0.000000407 29 6 0.000000643 0.000000771 0.000000285 30 6 0.000000439 0.000000371 0.000000053 31 6 0.000000283 0.000000154 0.000000024 32 1 -0.000000920 0.000000793 0.000001248 33 1 -0.000000510 0.000000349 0.000000768 34 1 0.000000106 0.000000182 0.000000036 35 1 0.000000165 -0.000000446 -0.000000471 36 1 -0.000000368 -0.000001250 -0.000000826 37 1 -0.000000659 -0.000000988 -0.000000508 38 1 -0.000000693 -0.000000827 -0.000000311 39 1 0.000000176 0.000000234 0.000000113 40 1 0.000000253 0.000000035 -0.000000090 41 1 0.000000596 0.000000828 0.000000370 42 1 0.000000785 0.000000922 0.000000359 43 1 0.000000348 0.000000241 0.000000000 44 1 -0.000000428 -0.000000223 0.000000118 45 1 -0.000000499 -0.000000198 0.000000122 46 1 0.000000841 0.000000074 -0.000000464 47 1 0.000000857 -0.000000383 -0.000000827 48 1 0.000000909 0.000000015 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000062 Search for a local minimum. Step number 254 out of a maximum of 270 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 254 DE= -5.91D-12 DEPred=-2.69D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.50404221D-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= 2.47670429D-03 Quartic linear search produced a step of -0.41528. Iteration 1 RMS(Cart)= 0.00001917 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 -0.00000 0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 -0.00000 0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 -0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.898793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975966 6.687834 2 9 0 -2.023075 10.801309 2.789511 3 9 0 2.366681 9.389053 -0.064355 4 8 0 1.086727 8.436993 4.451644 5 7 0 1.114469 11.198077 5.101789 6 7 0 2.091490 10.926236 5.993003 7 7 0 2.730205 12.591042 4.598077 8 7 0 -0.482872 7.381290 6.490171 9 7 0 3.758078 4.204116 11.986492 10 6 0 3.034036 11.786233 5.648971 11 6 0 1.514397 12.187880 4.279504 12 6 0 -0.113717 10.439113 5.102063 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347734 8.334937 4.370521 15 6 0 -1.352037 7.106939 3.450613 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180346 7.281633 8.048480 18 6 0 -0.859628 7.036329 7.770413 19 6 0 2.978131 4.688860 11.273373 20 6 0 0.127339 6.443667 8.683990 21 6 0 -0.105078 6.381603 10.065755 22 6 0 0.823506 5.805751 10.917169 23 6 0 2.016631 5.283161 10.397746 24 6 0 2.264230 5.348875 9.020065 25 6 0 1.326467 5.924100 8.176598 26 6 0 0.056269 9.652057 2.717140 27 6 0 1.174313 9.306646 1.956445 28 6 0 1.280408 9.737408 0.642400 29 6 0 0.304996 10.513590 0.034951 30 6 0 -0.814914 10.866132 0.781476 31 6 0 -0.918333 10.434428 2.093902 32 1 0 3.973737 11.838092 6.182012 33 1 0 0.894725 12.578360 3.484232 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212218 8.961756 4.133339 36 1 0 -2.730396 7.073630 8.954856 37 1 0 -1.012223 6.804166 10.485761 38 1 0 0.637309 5.764859 11.985030 39 1 0 3.188308 4.946591 8.618758 40 1 0 1.513928 5.969507 7.109686 41 1 0 1.956507 8.704831 2.401818 42 1 0 0.423445 10.832039 -0.994594 43 1 0 -1.610088 11.470833 0.359338 44 1 0 -0.937211 11.094420 4.812065 45 1 0 -0.271819 10.114799 6.132280 46 1 0 -0.462533 6.499242 3.630765 47 1 0 -2.238534 6.494184 3.634458 48 1 0 -1.357613 7.412360 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905123 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647762 4.245414 4.789461 0.000000 5 N 5.432451 3.917683 5.615126 2.836731 0.000000 6 N 5.892382 5.216092 6.255417 3.095427 1.350085 7 N 7.619853 5.391449 5.667728 4.469740 2.191957 8 N 2.556675 5.269122 7.423805 2.780961 4.364283 9 N 9.351798 12.709412 13.192516 9.045845 10.163823 10 C 7.179450 5.892450 6.231687 4.054998 2.080882 11 C 6.601094 4.081221 5.237263 3.779112 1.347518 12 C 4.085579 3.020717 5.826394 2.423343 1.443769 13 C 4.035298 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718247 3.812573 5.602848 2.952740 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253718 17 C 1.715735 6.330056 9.535972 4.994583 5.905703 18 C 2.544208 6.351225 8.793632 4.094434 5.323417 19 C 8.192199 11.590945 12.288603 8.010113 9.161419 20 C 3.984201 7.639254 9.498604 4.775618 6.034153 21 C 4.702319 8.726754 10.852348 6.096168 7.023295 22 C 6.076496 9.955774 11.653982 6.985395 7.936024 23 C 6.767348 10.230074 11.244396 6.794668 7.990450 24 C 6.296805 9.323616 9.942848 5.638569 7.133583 25 C 4.981337 8.001706 9.000069 4.499710 6.108537 26 C 5.261461 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670733 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942725 5.176546 30 C 6.917095 2.344368 3.608288 4.794485 4.743186 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954254 6.967476 6.899095 4.785025 3.122804 33 H 6.805586 3.486274 4.993075 4.257190 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188609 35 H 2.838791 2.285957 6.226518 3.355553 4.123818 36 H 2.450925 7.239293 10.615439 6.058722 6.829362 37 H 4.426880 8.731050 11.375569 6.594110 7.267491 38 H 6.775036 10.816702 12.700912 8.005884 8.782172 39 H 7.122248 9.768130 9.788105 5.827898 7.466657 40 H 4.922784 7.383808 7.992956 3.651874 5.615084 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476172 44 H 4.164281 2.314247 6.132165 3.359784 2.074627 45 H 3.481083 3.835661 6.773970 2.735913 2.038921 46 H 4.215626 4.653039 5.478081 2.613222 5.170097 47 H 3.470093 4.394505 6.577955 3.936961 5.960059 48 H 4.611229 3.475401 4.884450 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409213 6.406668 0.000000 9 N 9.158948 11.224337 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908426 0.000000 11 C 2.204736 1.319930 5.655037 11.321319 2.084722 12 C 2.427756 3.601762 3.378373 10.062870 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173268 10.363440 6.779838 16 C 4.681174 6.415651 1.303872 8.895479 5.954641 17 C 5.979691 8.013028 2.306442 7.761696 7.296495 18 C 5.196120 7.335220 1.378391 6.864399 6.497901 19 C 8.220298 10.347247 6.488970 1.162684 9.055922 20 C 5.585045 7.826865 2.462587 5.394847 6.797296 21 C 6.485824 8.745940 3.731876 4.832666 7.653237 22 C 7.216271 9.466076 4.877217 3.510043 8.270823 23 C 7.159027 9.356841 5.091051 2.592506 8.116398 24 C 6.348220 8.498241 4.251781 3.513082 7.307288 25 C 5.511325 7.695739 2.870739 4.835946 6.608274 26 C 4.061642 4.396076 4.436533 11.371207 4.692275 27 C 4.445007 4.492914 5.196915 11.546146 4.820962 28 C 5.540768 5.088469 6.546516 12.862527 5.686708 29 C 6.233797 5.569521 7.218166 13.948928 6.370598 30 C 5.967479 5.487223 6.696535 13.814742 6.273238 31 C 4.950142 4.922774 5.370146 12.591623 5.485173 32 H 2.100013 2.149920 6.310261 9.592502 1.081600 33 H 3.233526 2.147043 6.159787 12.272537 3.144870 34 H 3.195941 4.960899 1.948206 8.181635 4.320573 35 H 5.083250 6.149409 3.323127 10.952241 6.148007 36 H 6.845856 8.901771 3.349730 7.715260 8.146544 37 H 6.841738 9.064134 4.071612 5.636331 8.036650 38 H 8.041072 10.273464 5.836191 3.489286 9.063492 39 H 6.622217 8.649472 4.892464 3.495359 7.458159 40 H 5.113680 7.185558 2.522725 5.651199 6.186980 41 H 4.224863 4.530430 4.941352 10.740953 4.604358 42 H 7.184550 6.300254 8.291610 14.951847 7.201572 43 H 6.762873 6.169272 7.455340 14.724575 7.046105 44 H 3.255140 3.966814 4.099975 10.999747 4.117016 45 H 2.502611 4.183026 2.764906 9.243811 3.735767 46 H 5.630407 6.945451 2.992428 9.638430 6.652175 47 H 6.629851 7.923925 3.467622 10.533766 7.737185 48 H 6.094501 6.953719 4.181368 11.328561 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969355 2.523793 1.504031 2.481515 17 C 7.206078 4.787693 4.820752 3.915364 4.675147 18 C 6.660400 4.388099 4.276859 3.672042 4.348347 19 C 10.358186 8.983874 8.944992 8.925041 9.262453 20 C 7.370170 5.371396 5.292236 4.935459 5.478751 21 C 8.355612 6.411060 6.535328 6.147795 6.770607 22 C 9.234040 7.494123 7.604137 7.346404 7.885146 23 C 9.239063 7.691975 7.643401 7.547167 7.933269 24 C 8.355068 6.849518 6.613091 6.601599 6.869277 25 C 7.379539 5.649091 5.356440 5.239247 5.559535 26 C 3.316250 2.517183 1.524913 2.537657 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662101 29 C 4.720395 5.084928 4.352898 5.125936 5.100762 30 C 4.405554 4.397897 3.851229 4.424036 4.641587 31 C 3.710745 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629430 33 H 1.081168 2.865433 3.577862 4.880653 5.914855 34 H 4.332837 2.645474 1.924004 2.496190 3.096275 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126053 5.746086 5.880042 4.951644 5.674299 37 H 8.595686 6.557771 6.822896 6.312843 7.049855 38 H 10.069738 8.353916 8.565218 8.278070 8.865379 39 H 8.606241 7.310151 6.957008 7.078424 7.210518 40 H 6.832137 5.163057 4.640603 4.613827 4.785010 41 H 3.981557 3.819016 2.722644 3.864016 3.820954 42 H 5.553790 6.132875 5.436723 6.177140 6.065358 43 H 5.064017 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328363 5.208412 4.271925 1.429824 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314055 6.775110 27 C 4.875677 7.243432 6.564562 10.553808 7.385977 28 C 6.130567 8.535670 7.917332 11.890655 8.766154 29 C 6.579041 8.991058 8.560670 12.937359 9.560424 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854910 6.616140 11.508983 7.774887 32 H 6.732515 7.881481 6.995810 8.833159 7.081983 33 H 5.738241 7.638307 7.222410 11.280758 8.078417 34 H 2.456342 4.208233 3.193651 7.119453 3.801505 35 H 2.118838 4.260535 4.331867 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744599 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675365 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791641 6.922745 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153359 5.022543 9.905029 6.144475 45 H 2.546480 3.916775 3.536379 8.150695 4.488626 46 H 2.767614 4.804084 4.193189 8.574679 5.087840 47 H 2.691684 4.484089 4.393339 9.424745 5.576529 48 H 3.436137 5.708152 5.405111 10.243401 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045126 9.089731 9.051077 7.944768 6.731772 27 C 8.715137 9.626728 9.389009 8.169859 7.082024 28 C 10.098545 11.010793 10.749377 9.508543 8.444381 29 C 10.856266 11.868246 11.733483 10.547282 9.401768 30 C 10.335023 11.446578 11.474314 10.382467 9.148608 31 C 8.979823 10.114776 10.203108 9.163149 7.898188 32 H 7.841776 8.290645 8.035533 7.286075 6.779506 33 H 9.094825 10.055936 10.113124 9.207955 8.153764 34 H 5.126624 6.019096 5.867296 4.751572 3.563638 35 H 6.803733 8.074425 8.405833 7.547953 6.172324 36 H 2.933478 4.253047 5.274655 5.284442 4.287802 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269428 9.066397 8.697489 7.426866 6.440303 42 H 11.933860 12.934980 12.771598 11.564903 10.440980 43 H 11.062542 12.226338 12.337343 11.291453 10.024927 44 H 7.106641 8.266948 8.584623 7.808186 6.570885 45 H 5.425567 6.531676 6.839294 6.122490 4.929068 46 H 6.445983 7.431454 7.308703 6.148426 4.918934 47 H 6.776864 7.930189 8.081774 7.112762 5.802177 48 H 7.834090 8.936221 8.936435 7.821884 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508010 7.280132 7.282971 33 H 3.139218 3.621659 4.036802 4.063078 3.627600 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342880 9.153829 10.523869 11.167557 10.521961 38 H 10.066862 10.649185 12.035363 12.863330 12.395627 39 H 8.171915 8.212958 9.498121 10.629521 10.606119 40 H 5.914424 6.148799 7.488484 8.494827 8.333468 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738553 5.443709 5.226122 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667391 3.193273 3.931824 4.240541 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951181 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851830 8.679525 8.565704 5.249569 5.203898 37 H 9.143901 8.289901 9.273574 5.652626 6.815310 38 H 11.048046 9.038303 10.897413 7.041293 8.943657 39 H 9.463330 7.351695 9.479861 5.038530 8.087411 40 H 7.142095 6.430515 7.563350 2.781894 5.629953 41 H 3.369128 5.308145 4.159715 3.167093 4.521332 42 H 3.390762 8.069720 4.830282 6.932728 6.061384 43 H 2.135737 8.075736 4.155199 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635795 2.575765 45 H 4.102273 4.582243 3.800278 2.549822 3.015032 46 H 4.249164 7.395449 6.230513 2.672557 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069275 7.893231 5.738730 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316981 0.000000 38 H 4.715536 2.459456 0.000000 39 H 6.298279 4.957897 4.302202 0.000000 40 H 4.757944 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819072 10.110473 7.368314 5.462774 42 H 11.093417 12.250855 13.935303 11.606012 9.513818 43 H 9.719743 11.166005 13.144035 11.567557 9.251555 44 H 6.045244 7.113560 9.073850 8.325060 6.127959 45 H 4.822888 5.519175 7.348685 6.698166 4.618189 46 H 5.815416 6.883757 8.458292 6.373339 4.036076 47 H 5.374413 6.967085 8.861966 7.529204 5.141349 48 H 6.704214 8.114517 9.926687 8.087053 5.700450 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518986 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496668 6.399377 6.061009 4.768275 4.400705 47 H 4.899462 6.879770 5.990692 4.923653 4.818291 48 H 3.557229 5.138039 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822518087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000007 0.000007 -0.000009 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3016 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3393. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3149 759. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000131 -0.000000963 -0.000000741 2 9 0.000000021 -0.000000203 -0.000000176 3 9 0.000000946 0.000001268 0.000000545 4 8 0.000000237 0.000000329 0.000000156 5 7 -0.000000612 0.000000151 0.000000607 6 7 -0.000000743 0.000000402 0.000000604 7 7 -0.000000684 0.000000701 0.000001147 8 7 0.000000074 -0.000000339 -0.000000350 9 7 -0.000000356 -0.000000054 0.000000073 10 6 -0.000000816 0.000000678 0.000000998 11 6 -0.000000670 0.000000399 0.000000805 12 6 -0.000000351 -0.000000012 0.000000180 13 6 0.000000102 0.000000074 0.000000018 14 6 0.000000265 -0.000000256 -0.000000396 15 6 0.000000777 -0.000000111 -0.000000541 16 6 0.000000118 -0.000000495 -0.000000426 17 6 -0.000000309 -0.000000991 -0.000000704 18 6 -0.000000111 -0.000000580 -0.000000522 19 6 -0.000000179 -0.000000244 0.000000105 20 6 -0.000000190 -0.000000514 -0.000000268 21 6 -0.000000440 -0.000000736 -0.000000378 22 6 -0.000000548 -0.000000628 -0.000000286 23 6 -0.000000274 -0.000000270 -0.000000089 24 6 0.000000066 -0.000000032 -0.000000071 25 6 0.000000044 -0.000000147 -0.000000215 26 6 0.000000285 0.000000326 0.000000102 27 6 0.000000560 0.000000690 0.000000277 28 6 0.000000725 0.000000901 0.000000369 29 6 0.000000649 0.000000761 0.000000266 30 6 0.000000408 0.000000381 0.000000091 31 6 0.000000208 0.000000179 0.000000012 32 1 -0.000000971 0.000000784 0.000001216 33 1 -0.000000602 0.000000434 0.000000643 34 1 0.000000148 0.000000151 0.000000063 35 1 0.000000157 -0.000000440 -0.000000484 36 1 -0.000000376 -0.000001243 -0.000000854 37 1 -0.000000621 -0.000001047 -0.000000532 38 1 -0.000000694 -0.000000855 -0.000000316 39 1 0.000000238 0.000000249 0.000000089 40 1 0.000000285 0.000000067 -0.000000119 41 1 0.000000595 0.000000821 0.000000365 42 1 0.000000791 0.000000929 0.000000338 43 1 0.000000351 0.000000245 0.000000007 44 1 -0.000000514 -0.000000222 0.000000093 45 1 -0.000000525 -0.000000245 0.000000091 46 1 0.000000880 0.000000059 -0.000000447 47 1 0.000000874 -0.000000369 -0.000000826 48 1 0.000000913 0.000000020 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000022 Search for a local minimum. Step number 255 out of a maximum of 270 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 255 DE= -2.68D-11 DEPred=-1.90D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.48417476D-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= 2.47670431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000998 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 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1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 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0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.347219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961560 7.975959 6.687832 2 9 0 -2.023073 10.801314 2.789514 3 9 0 2.366675 9.389048 -0.064358 4 8 0 1.086726 8.436991 4.451642 5 7 0 1.114474 11.198074 5.101789 6 7 0 2.091495 10.926229 5.993002 7 7 0 2.730214 12.591033 4.598076 8 7 0 -0.482873 7.381293 6.490172 9 7 0 3.758083 4.204128 11.986495 10 6 0 3.034043 11.786223 5.648970 11 6 0 1.514405 12.187875 4.279504 12 6 0 -0.113714 10.439113 5.102063 13 6 0 -0.055712 9.197587 4.168441 14 6 0 -1.347736 8.334939 4.370522 15 6 0 -1.352042 7.106942 3.450613 16 6 0 -1.466694 7.890383 5.802419 17 6 0 -2.180349 7.281625 8.048477 18 6 0 -0.859630 7.036327 7.770413 19 6 0 2.978134 4.688870 11.273376 20 6 0 0.127338 6.443667 8.683990 21 6 0 -0.105086 6.381590 10.065753 22 6 0 0.823499 5.805740 10.917168 23 6 0 2.016633 5.283167 10.397748 24 6 0 2.264239 5.348895 9.020069 25 6 0 1.326474 5.924117 8.176601 26 6 0 0.056268 9.652057 2.717139 27 6 0 1.174310 9.306643 1.956443 28 6 0 1.280404 9.737405 0.642398 29 6 0 0.304993 10.513590 0.034950 30 6 0 -0.814915 10.866135 0.781477 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973744 11.838079 6.182010 33 1 0 0.894734 12.578357 3.484233 34 1 0 0.938635 8.021951 5.322106 35 1 0 -2.212219 8.961760 4.133341 36 1 0 -2.730401 7.073618 8.954851 37 1 0 -1.012238 6.804139 10.485758 38 1 0 0.637297 5.764838 11.985027 39 1 0 3.188324 4.946625 8.618764 40 1 0 1.513941 5.969534 7.109690 41 1 0 1.956503 8.704826 2.401815 42 1 0 0.423441 10.832039 -0.994594 43 1 0 -1.610088 11.470837 0.359340 44 1 0 -0.937207 11.094422 4.812066 45 1 0 -0.271817 10.114799 6.132280 46 1 0 -0.462539 6.499244 3.630764 47 1 0 -2.238539 6.494189 3.634458 48 1 0 -1.357619 7.412363 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432459 3.917683 5.615128 2.836730 0.000000 6 N 5.892390 5.216092 6.255419 3.095425 1.350085 7 N 7.619861 5.391450 5.667730 4.469739 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364280 9 N 9.351798 12.709409 13.192516 9.045843 10.163814 10 C 7.179458 5.892450 6.231689 4.054997 2.080883 11 C 6.601102 4.081222 5.237264 3.779110 1.347518 12 C 4.085587 3.020716 5.826395 2.423344 1.443769 13 C 4.035301 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718242 3.812573 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330058 9.535972 4.994584 5.905709 18 C 2.544209 6.351226 8.793633 4.094435 5.323417 19 C 8.192200 11.590943 12.288603 8.010111 9.161410 20 C 3.984201 7.639254 9.498605 4.775618 6.034151 21 C 4.702319 8.726757 10.852353 6.096173 7.023303 22 C 6.076496 9.955776 11.653986 6.985398 7.936029 23 C 6.767349 10.230073 11.244396 6.794667 7.990443 24 C 6.296806 9.323611 9.942844 5.638563 7.133566 25 C 4.981338 8.001701 9.000065 4.499703 6.108521 26 C 5.261463 2.376907 3.625450 2.355150 3.032577 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592379 4.081050 1.341955 4.029755 4.695450 29 C 7.833950 3.618052 2.350530 4.942726 5.176547 30 C 6.917097 2.344368 3.608288 4.794485 4.743187 31 C 5.596699 1.356071 4.067210 3.683607 3.709830 32 H 7.954262 6.967477 6.899097 4.785023 3.122804 33 H 6.805595 3.486275 4.993075 4.257189 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188607 35 H 2.838792 2.285958 6.226518 3.355553 4.123818 36 H 2.450924 7.239296 10.615439 6.058724 6.829370 37 H 4.426880 8.731057 11.375578 6.594119 7.267509 38 H 6.775036 10.816706 12.700919 8.005890 8.782182 39 H 7.122249 9.768121 9.788097 5.827887 7.466631 40 H 4.922785 7.383799 7.992947 3.651859 5.615057 41 H 6.564186 4.514709 2.591989 2.242775 3.770300 42 H 8.867643 4.506202 2.593014 5.986459 6.146332 43 H 7.354622 2.554323 4.508660 5.764023 5.476173 44 H 4.164291 2.314246 6.132165 3.359784 2.074628 45 H 3.481091 3.835660 6.773971 2.735913 2.038921 46 H 4.215621 4.653039 5.478079 2.613222 5.170096 47 H 3.470085 4.394506 6.577952 3.936960 5.960058 48 H 4.611225 3.475401 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409209 6.406665 0.000000 9 N 9.158936 11.224323 7.634765 0.000000 10 C 1.321493 1.358091 5.699099 9.908411 0.000000 11 C 2.204736 1.319930 5.655034 11.321308 2.084722 12 C 2.427756 3.601762 3.378370 10.062864 3.467303 13 C 3.305712 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363445 6.779837 16 C 4.681174 6.415652 1.303872 8.895480 5.954641 17 C 5.979697 8.013034 2.306442 7.761697 7.296501 18 C 5.196120 7.335221 1.378391 6.864399 6.497902 19 C 8.220287 10.347235 6.488971 1.162684 9.055909 20 C 5.585042 7.826862 2.462587 5.394847 6.797292 21 C 6.485832 8.745948 3.731877 4.832666 7.653246 22 C 7.216275 9.466081 4.877218 3.510043 8.270828 23 C 7.159018 9.356832 5.091051 2.592506 8.116388 24 C 6.348199 8.498218 4.251780 3.513082 7.307263 25 C 5.511305 7.695719 2.870738 4.835946 6.608252 26 C 4.061643 4.396077 4.436533 11.371206 4.692275 27 C 4.445008 4.492914 5.196915 11.546145 4.820963 28 C 5.540770 5.088470 6.546516 12.862526 5.686710 29 C 6.233798 5.569523 7.218165 13.948927 6.370599 30 C 5.967480 5.487225 6.696535 13.814741 6.273239 31 C 4.950142 4.922775 5.370146 12.591621 5.485174 32 H 2.100013 2.149920 6.310257 9.592484 1.081600 33 H 3.233526 2.147043 6.159785 12.272528 3.144870 34 H 3.195938 4.960896 1.948205 8.181634 4.320570 35 H 5.083250 6.149410 3.323127 10.952241 6.148007 36 H 6.845864 8.901780 3.349730 7.715261 8.146553 37 H 6.841757 9.064154 4.071614 5.636331 8.036670 38 H 8.041084 10.273476 5.836192 3.489287 9.063504 39 H 6.622184 8.649438 4.892463 3.495360 7.458122 40 H 5.113647 7.185526 2.522723 5.651199 6.186945 41 H 4.224865 4.530430 4.941352 10.740953 4.604359 42 H 7.184551 6.300256 8.291609 14.951846 7.201574 43 H 6.762874 6.169274 7.455340 14.724573 7.046106 44 H 3.255140 3.966814 4.099974 10.999742 4.117017 45 H 2.502611 4.183026 2.764903 9.243806 3.735767 46 H 5.630405 6.945449 2.992431 9.638436 6.652173 47 H 6.629850 7.923925 3.467625 10.533773 7.737184 48 H 6.094500 6.953718 4.181370 11.328565 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206085 4.787699 4.820755 3.915364 4.675144 18 C 6.660401 4.388101 4.276859 3.672043 4.348348 19 C 10.358177 8.983869 8.944990 8.925041 9.262457 20 C 7.370168 5.371395 5.292236 4.935459 5.478753 21 C 8.355620 6.411067 6.535332 6.147797 6.770607 22 C 9.234045 7.494127 7.604140 7.346406 7.885147 23 C 9.239055 7.691971 7.643400 7.547168 7.933272 24 C 8.355050 6.849506 6.613085 6.601598 6.869283 25 C 7.379522 5.649080 5.356434 5.239246 5.559540 26 C 3.316251 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662099 29 C 4.720397 5.084929 4.352898 5.125935 5.100761 30 C 4.405555 4.397897 3.851229 4.424036 4.641586 31 C 3.710746 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623566 7.629428 33 H 1.081168 2.865434 3.577862 4.880653 5.914855 34 H 4.332835 2.645473 1.924003 2.496190 3.096276 35 H 4.931217 2.743122 2.169646 1.093842 2.155545 36 H 8.126062 5.746093 5.880045 4.951643 5.674295 37 H 8.595704 6.557785 6.822905 6.312846 7.049853 38 H 10.069748 8.353925 8.565223 8.278072 8.865379 39 H 8.606212 7.310134 6.956998 7.078423 7.210525 40 H 6.832110 5.163038 4.640591 4.613825 4.785019 41 H 3.981557 3.819017 2.722644 3.864016 3.820952 42 H 5.553792 6.132876 5.436723 6.177139 6.065357 43 H 5.064018 5.079076 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159895 3.762586 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314054 6.775111 27 C 4.875676 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752480 9.104711 31 C 4.530559 6.854912 6.616141 11.508981 7.774887 32 H 6.732515 7.881487 6.995809 8.833144 7.081978 33 H 5.738242 7.638314 7.222411 11.280749 8.078415 34 H 2.456342 4.208235 3.193652 7.119452 3.801505 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829091 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672765 3.408477 39 H 6.186008 5.882185 4.633842 2.675366 3.408082 40 H 3.779260 4.031214 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791641 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516695 8.774823 8.669029 13.644158 9.878810 44 H 3.395146 5.153366 5.022546 9.905025 6.144475 45 H 2.546481 3.916782 3.536381 8.150690 4.488625 46 H 2.767613 4.804080 4.193189 8.574684 5.087842 47 H 2.691683 4.484084 4.393338 9.424750 5.576531 48 H 3.436137 5.708150 5.405111 10.243406 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045130 9.089734 9.051076 7.944763 6.731767 27 C 8.715142 9.626732 9.389009 8.169854 7.082019 28 C 10.098549 11.010796 10.749377 9.508539 8.444376 29 C 10.856270 11.868250 11.733482 10.547278 9.401763 30 C 10.335027 11.446581 11.474313 10.382462 9.148603 31 C 8.979827 10.114779 10.203106 9.163144 7.898183 32 H 7.841785 8.290650 8.035521 7.286047 6.779481 33 H 9.094832 10.055940 10.113117 9.207939 8.153749 34 H 5.126629 6.019099 5.867295 4.751566 3.563631 35 H 6.803734 8.074425 8.405833 7.547951 6.172323 36 H 2.933477 4.253047 5.274656 5.284444 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269433 9.066401 8.697489 7.426861 6.440298 42 H 11.933864 12.934984 12.771597 11.564898 10.440976 43 H 11.062546 12.226340 12.337342 11.291448 10.024922 44 H 7.106647 8.266953 8.584619 7.808176 6.570875 45 H 5.425575 6.531681 6.839289 6.122478 4.929056 46 H 6.445983 7.431455 7.308708 6.148433 4.918940 47 H 6.776861 7.930189 8.081779 7.112771 5.802186 48 H 7.834091 8.936223 8.936439 7.821890 6.540006 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665723 6.508011 7.280134 7.282972 33 H 3.139218 3.621659 4.036802 4.063079 3.627601 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302255 8.319308 9.606206 10.030536 9.211749 37 H 8.342888 9.153837 10.523877 11.167565 10.521968 38 H 10.066867 10.649191 12.035369 12.863336 12.395632 39 H 8.171906 8.212949 9.498113 10.629513 10.606111 40 H 5.914414 6.148789 7.488475 8.494819 8.333460 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323267 3.655696 4.738551 5.443708 5.226121 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193272 3.931822 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133153 4.160087 0.000000 34 H 4.437306 4.951177 4.913303 0.000000 35 H 2.828817 7.122948 4.811888 3.496324 0.000000 36 H 7.851832 8.679534 8.565712 5.249571 5.203898 37 H 9.143909 8.289922 9.273591 5.652634 6.815313 38 H 11.048051 9.038316 10.897423 7.041298 8.943659 39 H 9.463322 7.351652 9.479837 5.038520 8.087409 40 H 7.142086 6.430477 7.563326 2.781879 5.629950 41 H 3.369128 5.308146 4.159715 3.167093 4.521332 42 H 3.390762 8.069722 4.830283 6.932729 6.061383 43 H 2.135737 8.075738 4.155200 6.558952 4.571773 44 H 2.797204 5.152399 2.705774 3.635794 2.575765 45 H 4.102272 4.582243 3.800278 2.549821 3.015032 46 H 4.249163 7.395447 6.230512 2.672558 3.062344 47 H 4.431903 8.581355 6.845223 3.908535 2.517635 48 H 3.069274 7.893230 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316977 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819080 10.110480 7.368305 5.462763 42 H 11.093418 12.250863 13.935309 11.606004 9.513810 43 H 9.719745 11.166013 13.144040 11.567549 9.251547 44 H 6.045253 7.113574 9.073858 8.325044 6.127942 45 H 4.822896 5.519190 7.348694 6.698149 4.618169 46 H 5.815412 6.883755 8.458293 6.373348 4.036087 47 H 5.374407 6.967079 8.861963 7.529216 5.141363 48 H 6.704210 8.114516 9.926687 8.087060 5.700457 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518985 0.000000 45 H 4.568348 7.196538 6.079198 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768275 4.400705 47 H 4.899460 6.879768 5.990691 4.923654 4.818291 48 H 3.557227 5.138037 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822696141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000003 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3168 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2817 2697. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 -0.000000964 -0.000000711 2 9 0.000000015 -0.000000209 -0.000000195 3 9 0.000000931 0.000001284 0.000000559 4 8 0.000000230 0.000000340 0.000000150 5 7 -0.000000482 0.000000067 0.000000711 6 7 -0.000000857 0.000000456 0.000000516 7 7 -0.000000573 0.000000730 0.000001199 8 7 0.000000074 -0.000000343 -0.000000358 9 7 -0.000000380 -0.000000051 0.000000059 10 6 -0.000000860 0.000000637 0.000000993 11 6 -0.000000800 0.000000352 0.000000802 12 6 -0.000000248 0.000000033 0.000000199 13 6 0.000000119 0.000000093 0.000000032 14 6 0.000000265 -0.000000281 -0.000000422 15 6 0.000000776 -0.000000128 -0.000000534 16 6 0.000000168 -0.000000572 -0.000000373 17 6 -0.000000368 -0.000000943 -0.000000658 18 6 -0.000000126 -0.000000545 -0.000000701 19 6 -0.000000394 -0.000000097 -0.000000115 20 6 -0.000000210 -0.000000512 -0.000000133 21 6 -0.000000386 -0.000000783 -0.000000266 22 6 -0.000000336 -0.000000684 -0.000000403 23 6 -0.000000270 -0.000000295 0.000000030 24 6 0.000000060 -0.000000101 0.000000179 25 6 0.000000137 -0.000000175 -0.000000260 26 6 0.000000295 0.000000304 0.000000129 27 6 0.000000592 0.000000684 0.000000257 28 6 0.000000749 0.000000886 0.000000368 29 6 0.000000638 0.000000770 0.000000270 30 6 0.000000420 0.000000373 0.000000069 31 6 0.000000166 0.000000208 0.000000022 32 1 -0.000000971 0.000000793 0.000001218 33 1 -0.000000628 0.000000465 0.000000589 34 1 0.000000137 0.000000163 0.000000046 35 1 0.000000150 -0.000000423 -0.000000479 36 1 -0.000000358 -0.000001234 -0.000000852 37 1 -0.000000607 -0.000001012 -0.000000559 38 1 -0.000000687 -0.000000816 -0.000000389 39 1 0.000000178 0.000000238 0.000000067 40 1 0.000000256 0.000000043 -0.000000147 41 1 0.000000599 0.000000827 0.000000375 42 1 0.000000791 0.000000929 0.000000341 43 1 0.000000348 0.000000241 0.000000006 44 1 -0.000000516 -0.000000215 0.000000079 45 1 -0.000000539 -0.000000251 0.000000090 46 1 0.000000872 0.000000064 -0.000000453 47 1 0.000000871 -0.000000370 -0.000000825 48 1 0.000000912 0.000000022 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000053 Search for a local minimum. Step number 256 out of a maximum of 270 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 256 DE= 1.77D-11 DEPred=-1.35D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.52945776D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003937 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 -0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A50 2.07363 -0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 -0.00000 -0.00000 2.09464 A58 2.09758 -0.00000 0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 0.00000 0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A74 2.13541 0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A77 2.12121 -0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 0.00000 0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 -0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.11733 0.00000 0.00000 0.00001 0.00001 3.11734 D3 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00000 0.00001 0.00001 1.23066 D6 -0.87695 0.00000 0.00000 0.00001 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00000 0.00001 0.00001 -2.97332 D8 0.00297 0.00000 0.00000 -0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11117 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 -3.13808 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0.00000 0.00000 0.00175 D121 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.989109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975982 6.687838 2 9 0 -2.023082 10.801296 2.789503 3 9 0 2.366694 9.389069 -0.064348 4 8 0 1.086731 8.437003 4.451647 5 7 0 1.114455 11.198084 5.101794 6 7 0 2.091470 10.926250 5.993015 7 7 0 2.730188 12.591056 4.598092 8 7 0 -0.482869 7.381282 6.490166 9 7 0 3.758072 4.204092 11.986484 10 6 0 3.034015 11.786250 5.648990 11 6 0 1.514385 12.187887 4.279510 12 6 0 -0.113728 10.439115 5.102061 13 6 0 -0.055712 9.197588 4.168440 14 6 0 -1.347730 8.334930 4.370517 15 6 0 -1.352021 7.106931 3.450612 16 6 0 -1.466689 7.890380 5.802416 17 6 0 -2.180337 7.281650 8.048485 18 6 0 -0.859623 7.036332 7.770412 19 6 0 2.978127 4.688841 11.273366 20 6 0 0.127343 6.443665 8.683987 21 6 0 -0.105051 6.381648 10.065758 22 6 0 0.823530 5.805790 10.917171 23 6 0 2.016629 5.283148 10.397741 24 6 0 2.264206 5.348816 9.020054 25 6 0 1.326446 5.924048 8.176587 26 6 0 0.056270 9.652058 2.717139 27 6 0 1.174319 9.306654 1.956448 28 6 0 1.280415 9.737416 0.642403 29 6 0 0.305000 10.513590 0.034950 30 6 0 -0.814915 10.866126 0.781471 31 6 0 -0.918335 10.434422 2.093897 32 1 0 3.973711 11.838114 6.182038 33 1 0 0.894718 12.578363 3.484232 34 1 0 0.938638 8.021956 5.322108 35 1 0 -2.212217 8.961744 4.133331 36 1 0 -2.730384 7.073654 8.954864 37 1 0 -1.012174 6.804253 10.485768 38 1 0 0.637353 5.764934 11.985036 39 1 0 3.188264 4.946492 8.618741 40 1 0 1.513888 5.969420 7.109671 41 1 0 1.956516 8.704845 2.401824 42 1 0 0.423450 10.832040 -0.994594 43 1 0 -1.610092 11.470820 0.359330 44 1 0 -0.937224 11.094418 4.812057 45 1 0 -0.271835 10.114802 6.132277 46 1 0 -0.462516 6.499239 3.630770 47 1 0 -2.238516 6.494172 3.634454 48 1 0 -1.357594 7.412349 2.401442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905113 0.000000 3 F 8.716593 5.423005 0.000000 4 O 4.647758 4.245414 4.789462 0.000000 5 N 5.432429 3.917687 5.615127 2.836729 0.000000 6 N 5.892356 5.216095 6.255423 3.095427 1.350085 7 N 7.619830 5.391458 5.667732 4.469738 2.191958 8 N 2.556676 5.269124 7.423804 2.780962 4.364288 9 N 9.351796 12.709418 13.192515 9.045848 10.163838 10 C 7.179424 5.892456 6.231695 4.054998 2.080883 11 C 6.601074 4.081229 5.237262 3.779108 1.347518 12 C 4.085560 3.020718 5.826394 2.423343 1.443769 13 C 4.035291 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880151 2.437950 3.846397 15 C 3.718260 3.812574 5.602850 2.952740 5.054448 16 C 1.739513 4.226186 7.166575 2.939953 4.253714 17 C 1.715735 6.330049 9.535971 4.994578 5.905684 18 C 2.544208 6.351223 8.793631 4.094431 5.323409 19 C 8.192197 11.590950 12.288602 8.010115 9.161431 20 C 3.984200 7.639255 9.498603 4.775617 6.034153 21 C 4.702320 8.726742 10.852333 6.096152 7.023261 22 C 6.076496 9.955766 11.653969 6.985381 7.936000 23 C 6.767347 10.230079 11.244395 6.794670 7.990460 24 C 6.296803 9.323633 9.942861 5.638588 7.133626 25 C 4.981335 8.001723 9.000083 4.499731 6.108580 26 C 5.261455 2.376907 3.625450 2.355150 3.032579 27 C 6.423561 3.626473 2.347800 2.643858 3.670734 28 C 7.592377 4.081050 1.341955 4.029755 4.695451 29 C 7.833947 3.618052 2.350530 4.942726 5.176549 30 C 6.917090 2.344368 3.608288 4.794485 4.743190 31 C 5.596690 1.356071 4.067210 3.683607 3.709833 32 H 7.954226 6.967483 6.899106 4.785025 3.122804 33 H 6.805570 3.486283 4.993068 4.257185 2.137746 34 H 4.132648 4.786502 5.737791 0.975652 3.188611 35 H 2.838790 2.285957 6.226519 3.355553 4.123820 36 H 2.450926 7.239286 10.615438 6.058717 6.829339 37 H 4.426881 8.731025 11.375543 6.594080 7.267427 38 H 6.775037 10.816686 12.700891 8.005863 8.782128 39 H 7.122246 9.768156 9.788130 5.827931 7.466727 40 H 4.922780 7.383836 7.992985 3.651920 5.615162 41 H 6.564184 4.514709 2.591990 2.242775 3.770298 42 H 8.867641 4.506202 2.593014 5.986459 6.146334 43 H 7.354614 2.554323 4.508660 5.764023 5.476176 44 H 4.164263 2.314246 6.132162 3.359783 2.074628 45 H 3.481057 3.835659 6.773970 2.735914 2.038920 46 H 4.215637 4.653041 5.478087 2.613222 5.170096 47 H 3.470114 4.394505 6.577957 3.936961 5.960058 48 H 4.611241 3.475403 4.884450 3.350818 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409215 6.406671 0.000000 9 N 9.158965 11.224351 7.634764 0.000000 10 C 1.321493 1.358091 5.699105 9.908442 0.000000 11 C 2.204736 1.319930 5.655041 11.321333 2.084722 12 C 2.427756 3.601762 3.378379 10.062884 3.467303 13 C 3.305713 4.411515 2.978564 10.030043 4.294137 14 C 4.601688 5.898798 2.479988 10.056639 5.722394 15 C 5.736606 6.932299 3.173261 10.363428 6.779838 16 C 4.681168 6.415647 1.303872 8.895479 5.954635 17 C 5.979665 8.013006 2.306443 7.761694 7.296469 18 C 5.196109 7.335210 1.378391 6.864398 6.497889 19 C 8.220312 10.347259 6.488970 1.162683 9.055934 20 C 5.585041 7.826861 2.462587 5.394846 6.797291 21 C 6.485780 8.745896 3.731872 4.832665 7.653189 22 C 7.216238 9.466042 4.877215 3.510043 8.270785 23 C 7.159037 9.356849 5.091051 2.592506 8.116406 24 C 6.348272 8.498289 4.251784 3.513081 7.307341 25 C 5.511376 7.695786 2.870743 4.835945 6.608325 26 C 4.061647 4.396081 4.436534 11.371211 4.692280 27 C 4.445012 4.492917 5.196916 11.546148 4.820968 28 C 5.540775 5.088474 6.546516 12.862528 5.686717 29 C 6.233804 5.569530 7.218166 13.948930 6.370607 30 C 5.967486 5.487234 6.696536 13.814746 6.273247 31 C 4.950146 4.922782 5.370147 12.591627 5.485180 32 H 2.100013 2.149920 6.310262 9.592518 1.081600 33 H 3.233525 2.147044 6.159792 12.272550 3.144871 34 H 3.195944 4.960899 1.948206 8.181638 4.320575 35 H 5.083251 6.149413 3.323128 10.952242 6.148009 36 H 6.845825 8.901744 3.349730 7.715256 8.146512 37 H 6.841659 9.064055 4.071604 5.636332 8.036564 38 H 8.041017 10.273405 5.836187 3.489286 9.063428 39 H 6.622303 8.649556 4.892469 3.495358 7.458251 40 H 5.113774 7.185644 2.522733 5.651199 6.187074 41 H 4.224868 4.530430 4.941352 10.740954 4.604362 42 H 7.184557 6.300263 8.291610 14.951849 7.201582 43 H 6.762879 6.169284 7.455341 14.724579 7.046115 44 H 3.255139 3.966814 4.099984 10.999763 4.117016 45 H 2.502609 4.183025 2.764914 9.243829 3.735766 46 H 5.630406 6.945452 2.992417 9.638413 6.652175 47 H 6.629850 7.923927 3.467615 10.533752 7.737185 48 H 6.094501 6.953721 4.181361 11.328547 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800548 2.546667 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447441 2.969352 2.523792 1.504031 2.481516 17 C 7.206061 4.787679 4.820746 3.915364 4.675154 18 C 6.660393 4.388096 4.276856 3.672041 4.348345 19 C 10.358198 8.983887 8.944996 8.925039 9.262441 20 C 7.370169 5.371399 5.292237 4.935458 5.478746 21 C 8.355577 6.411038 6.535313 6.147790 6.770607 22 C 9.234013 7.494108 7.604126 7.346400 7.885144 23 C 9.239071 7.691986 7.643404 7.547166 7.933258 24 C 8.355111 6.849553 6.613110 6.601601 6.869261 25 C 7.379581 5.649128 5.356461 5.239250 5.559518 26 C 3.316253 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623908 3.667929 28 C 4.391821 4.724887 3.809145 4.772101 4.662103 29 C 4.720399 5.084928 4.352898 5.125936 5.100764 30 C 4.405561 4.397897 3.851229 4.424036 4.641588 31 C 3.710751 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221418 6.623567 7.629430 33 H 1.081168 2.865434 3.577861 4.880655 5.914857 34 H 4.332837 2.645477 1.924004 2.496188 3.096270 35 H 4.931221 2.743123 2.169647 1.093842 2.155545 36 H 8.126032 5.746069 5.880036 4.951644 5.674309 37 H 8.595619 6.557723 6.822867 6.312833 7.049861 38 H 10.069690 8.353888 8.565199 8.278063 8.865380 39 H 8.606312 7.310205 6.957038 7.078429 7.210495 40 H 6.832214 5.163120 4.640642 4.613833 4.784984 41 H 3.981554 3.819016 2.722644 3.864017 3.820956 42 H 5.553795 6.132875 5.436723 6.177140 6.065360 43 H 5.064025 5.079077 4.700319 5.098261 5.354079 44 H 2.736726 1.091636 2.188440 2.824579 4.233869 45 H 3.304696 1.091569 2.178220 2.725672 4.171980 46 H 6.057204 4.220068 2.781307 2.168085 1.092230 47 H 6.849727 4.714994 3.515428 2.173403 1.093227 48 H 5.880576 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613038 5.701730 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030876 2.503319 3.718857 1.402549 22 C 5.979242 4.408031 3.774829 2.452903 2.424597 23 C 6.328363 5.208411 4.271925 1.429824 2.802348 24 C 5.543673 4.943051 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720729 1.401893 26 C 3.865469 6.248559 5.763371 10.314059 6.775110 27 C 4.875677 7.243429 6.564560 10.553809 7.385976 28 C 6.130567 8.535668 7.917330 11.890656 8.766153 29 C 6.579041 8.991055 8.560668 12.937361 9.560424 30 C 5.872798 8.217197 7.969605 12.752485 9.104711 31 C 4.530558 6.854906 6.616138 11.508987 7.774887 32 H 6.732508 7.881452 6.995796 8.833172 7.081975 33 H 5.738240 7.638293 7.222406 11.280769 8.078417 34 H 2.456340 4.208228 3.193648 7.119455 3.801504 35 H 2.118839 4.260535 4.331867 9.807011 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938855 37 H 4.829083 2.744606 2.729523 4.584515 2.162161 38 H 6.867992 5.073090 4.649780 2.672765 3.408476 39 H 6.186013 5.882179 4.633841 2.675365 3.408082 40 H 3.779265 4.031206 2.684853 4.595676 2.150788 41 H 4.893435 7.143095 6.287790 9.791641 6.922744 42 H 7.643647 10.057945 9.637375 13.955935 10.631108 43 H 6.516694 8.774818 8.669027 13.644163 9.878810 44 H 3.395144 5.153348 5.022543 9.905044 6.144481 45 H 2.546476 3.916757 3.536376 8.150711 4.488631 46 H 2.767613 4.804089 4.193184 8.574662 5.087831 47 H 2.691686 4.484102 4.393339 9.424731 5.576525 48 H 3.436137 5.708159 5.405109 10.243389 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045111 9.089719 9.051079 7.944785 6.731789 27 C 8.715122 9.626716 9.389010 8.169875 7.082040 28 C 10.098530 11.010780 10.749378 9.508558 8.444396 29 C 10.856252 11.868235 11.733484 10.547297 9.401782 30 C 10.335010 11.446568 11.474316 10.382482 9.148623 31 C 8.979809 10.114766 10.203111 9.163165 7.898205 32 H 7.841722 8.290601 8.035540 7.286133 6.779559 33 H 9.094795 10.055913 10.113132 9.207994 8.153802 34 H 5.126608 6.019084 5.867298 4.751590 3.563659 35 H 6.803729 8.074422 8.405834 7.547958 6.172330 36 H 2.933485 4.253050 5.274651 5.284434 4.287794 37 H 1.085300 2.133741 3.390452 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269413 9.066383 8.697489 7.426881 6.440319 42 H 11.933847 12.934968 12.771598 11.564917 10.440994 43 H 11.062530 12.226328 12.337346 11.291468 10.024942 44 H 7.106623 8.266937 8.584636 7.808221 6.570920 45 H 5.425544 6.531663 6.839308 6.122530 4.929110 46 H 6.445981 7.431448 7.308688 6.148403 4.918910 47 H 6.776873 7.930193 8.081763 7.112737 5.802152 48 H 7.834089 8.936217 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668396 5.665730 6.508020 7.280144 7.282982 33 H 3.139217 3.621654 4.036797 4.063078 3.627605 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302248 8.319304 9.606203 10.030533 9.211743 37 H 8.342852 9.153801 10.523842 11.167531 10.521935 38 H 10.066843 10.649164 12.035342 12.863311 12.395609 39 H 8.171943 8.212986 9.498147 10.629547 10.606145 40 H 5.914458 6.148833 7.488515 8.494856 8.333497 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730589 3.976081 4.913796 4.970034 4.038898 45 H 3.461929 4.492439 5.717570 6.137521 5.430520 46 H 3.323271 3.655703 4.738558 5.443714 5.226126 47 H 4.009957 4.730032 5.643924 5.965034 5.411112 48 H 2.667391 3.193273 3.931824 4.240542 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528044 0.000000 33 H 3.133157 4.160087 0.000000 34 H 4.437306 4.951182 4.913304 0.000000 35 H 2.828816 7.122950 4.811892 3.496324 0.000000 36 H 7.851825 8.679490 8.565687 5.249563 5.203899 37 H 9.143874 8.289807 9.273515 5.652597 6.815301 38 H 11.048028 9.038229 10.897372 7.041274 8.943652 39 H 9.463357 7.351796 9.479926 5.038560 8.087419 40 H 7.142125 6.430615 7.563419 2.781942 5.629961 41 H 3.369128 5.308151 4.159707 3.167092 4.521332 42 H 3.390762 8.069733 4.830282 6.932728 6.061383 43 H 2.135737 8.075747 4.155206 6.558952 4.571773 44 H 2.797203 5.152398 2.705775 3.635798 2.575767 45 H 4.102272 4.582242 3.800279 2.549827 3.015031 46 H 4.249167 7.395449 6.230514 2.672550 3.062344 47 H 4.431903 8.581356 6.845224 3.908530 2.517634 48 H 3.069276 7.893232 5.738731 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.715543 2.459457 0.000000 39 H 6.298269 4.957898 4.302202 0.000000 40 H 4.757932 4.298369 4.957754 2.475320 0.000000 41 H 8.220106 8.819044 10.110451 7.368343 5.462810 42 H 11.093415 12.250829 13.935284 11.606037 9.513845 43 H 9.719739 11.165980 13.144018 11.567582 9.251582 44 H 6.045231 7.113517 9.073826 8.325112 6.128016 45 H 4.822867 5.519123 7.348657 6.698225 4.618257 46 H 5.815424 6.883760 8.458290 6.373309 4.036041 47 H 5.374430 6.967107 8.861977 7.529168 5.141306 48 H 6.704223 8.114520 9.926685 8.087032 5.700427 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460158 5.969714 4.518984 0.000000 45 H 4.568348 7.196537 6.079197 1.773519 0.000000 46 H 3.496673 6.399383 6.061013 4.768276 4.400703 47 H 4.899463 6.879771 5.990691 4.923655 4.818290 48 H 3.557227 5.138041 4.550293 4.421019 4.732996 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821946868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000018 0.000015 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2848 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3144 1530. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 -0.000000982 -0.000000860 2 9 -0.000000007 -0.000000185 -0.000000160 3 9 0.000000986 0.000001248 0.000000522 4 8 0.000000223 0.000000315 0.000000130 5 7 -0.000000542 0.000000650 0.000000275 6 7 -0.000000480 0.000000069 0.000001100 7 7 -0.000001270 0.000000633 0.000000841 8 7 -0.000000034 -0.000000334 -0.000000276 9 7 -0.000000141 -0.000000187 0.000000257 10 6 -0.000000832 0.000000633 0.000001048 11 6 -0.000000515 0.000000639 0.000000565 12 6 -0.000000591 -0.000000168 0.000000149 13 6 0.000000027 -0.000000001 -0.000000057 14 6 0.000000310 -0.000000185 -0.000000332 15 6 0.000000727 -0.000000128 -0.000000579 16 6 -0.000000005 -0.000000344 -0.000000678 17 6 0.000000019 -0.000001025 -0.000000782 18 6 -0.000000083 -0.000000767 0.000000026 19 6 -0.000000304 -0.000000171 0.000000048 20 6 -0.000000072 -0.000000492 -0.000000714 21 6 -0.000000549 -0.000000695 -0.000000642 22 6 -0.000000627 -0.000000626 -0.000000088 23 6 -0.000000106 -0.000000327 -0.000000297 24 6 -0.000000070 0.000000085 -0.000000325 25 6 -0.000000064 -0.000000085 0.000000048 26 6 0.000000351 0.000000345 0.000000029 27 6 0.000000440 0.000000724 0.000000355 28 6 0.000000622 0.000000956 0.000000384 29 6 0.000000690 0.000000726 0.000000285 30 6 0.000000394 0.000000376 0.000000145 31 6 0.000000373 0.000000104 -0.000000032 32 1 -0.000000923 0.000000759 0.000001262 33 1 -0.000000423 0.000000315 0.000000909 34 1 0.000000175 0.000000164 0.000000060 35 1 0.000000222 -0.000000459 -0.000000441 36 1 -0.000000413 -0.000001237 -0.000000827 37 1 -0.000000696 -0.000001053 -0.000000456 38 1 -0.000000718 -0.000000871 -0.000000217 39 1 0.000000206 0.000000276 0.000000138 40 1 0.000000297 0.000000059 -0.000000034 41 1 0.000000586 0.000000822 0.000000348 42 1 0.000000787 0.000000928 0.000000347 43 1 0.000000357 0.000000246 0.000000006 44 1 -0.000000438 -0.000000234 0.000000139 45 1 -0.000000510 -0.000000220 0.000000138 46 1 0.000000886 0.000000061 -0.000000450 47 1 0.000000900 -0.000000361 -0.000000826 48 1 0.000000912 0.000000005 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000083 Search for a local minimum. Step number 257 out of a maximum of 270 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 257 DE= 2.18D-11 DEPred=-1.99D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-8.05197886D-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= 2.47670436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004615 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.963415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687833 2 9 0 -2.023071 10.801317 2.789517 3 9 0 2.366675 9.389045 -0.064358 4 8 0 1.086726 8.436988 4.451642 5 7 0 1.114477 11.198075 5.101785 6 7 0 2.091505 10.926232 5.992990 7 7 0 2.730210 12.591039 4.598061 8 7 0 -0.482873 7.381294 6.490175 9 7 0 3.758080 4.204126 11.986497 10 6 0 3.034048 11.786228 5.648953 11 6 0 1.514400 12.187878 4.279497 12 6 0 -0.113709 10.439112 5.102066 13 6 0 -0.055711 9.197586 4.168442 14 6 0 -1.347735 8.334940 4.370524 15 6 0 -1.352043 7.106943 3.450615 16 6 0 -1.466693 7.890385 5.802421 17 6 0 -2.180351 7.281624 8.048478 18 6 0 -0.859632 7.036327 7.770415 19 6 0 2.978132 4.688868 11.273378 20 6 0 0.127336 6.443666 8.683992 21 6 0 -0.105094 6.381576 10.065753 22 6 0 0.823491 5.805726 10.917168 23 6 0 2.016631 5.283165 10.397750 24 6 0 2.264242 5.348906 9.020073 25 6 0 1.326478 5.924128 8.176605 26 6 0 0.056269 9.652057 2.717141 27 6 0 1.174310 9.306641 1.956444 28 6 0 1.280404 9.737404 0.642400 29 6 0 0.304995 10.513590 0.034952 30 6 0 -0.814913 10.866137 0.781480 31 6 0 -0.918331 10.434432 2.093905 32 1 0 3.973753 11.838085 6.181986 33 1 0 0.894723 12.578360 3.484231 34 1 0 0.938635 8.021949 5.322107 35 1 0 -2.212217 8.961763 4.133344 36 1 0 -2.730404 7.073617 8.954852 37 1 0 -1.012251 6.804116 10.485758 38 1 0 0.637284 5.764814 11.985027 39 1 0 3.188332 4.946644 8.618769 40 1 0 1.513950 5.969553 7.109696 41 1 0 1.956502 8.704823 2.401815 42 1 0 0.423443 10.832039 -0.994592 43 1 0 -1.610085 11.470840 0.359343 44 1 0 -0.937205 11.094419 4.812073 45 1 0 -0.271806 10.114797 6.132283 46 1 0 -0.462541 6.499244 3.630765 47 1 0 -2.238542 6.494191 3.634462 48 1 0 -1.357621 7.412364 2.401446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647765 4.245415 4.789461 0.000000 5 N 5.432465 3.917679 5.615124 2.836734 0.000000 6 N 5.892401 5.216088 6.255408 3.095427 1.350085 7 N 7.619866 5.391439 5.667722 4.469744 2.191957 8 N 2.556675 5.269121 7.423805 2.780961 4.364284 9 N 9.351799 12.709409 13.192516 9.045844 10.163820 10 C 7.179468 5.892442 6.231676 4.055000 2.080882 11 C 6.601104 4.081212 5.237262 3.779116 1.347518 12 C 4.085589 3.020718 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006439 5.880149 2.437949 3.846398 15 C 3.718240 3.812574 5.602846 2.952739 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253722 17 C 1.715735 6.330059 9.535973 4.994586 5.905716 18 C 2.544209 6.351227 8.793634 4.094437 5.323424 19 C 8.192200 11.590943 12.288604 8.010112 9.161417 20 C 3.984201 7.639254 9.498606 4.775620 6.034158 21 C 4.702319 8.726761 10.852357 6.096179 7.023319 22 C 6.076496 9.955780 11.653991 6.985403 7.936044 23 C 6.767349 10.230073 11.244397 6.794668 7.990450 24 C 6.296806 9.323608 9.942841 5.638560 7.133564 25 C 4.981338 8.001697 9.000062 4.499699 6.108518 26 C 5.261463 2.376907 3.625450 2.355150 3.032574 27 C 6.423565 3.626473 2.347800 2.643857 3.670731 28 C 7.592379 4.081050 1.341955 4.029755 4.695445 29 C 7.833950 3.618052 2.350530 4.942725 5.176541 30 C 6.917097 2.344368 3.608288 4.794485 4.743181 31 C 5.596700 1.356071 4.067210 3.683607 3.709825 32 H 7.954274 6.967469 6.899080 4.785026 3.122804 33 H 6.805592 3.486263 4.993080 4.257195 2.137746 34 H 4.132657 4.786502 5.737791 0.975652 3.188611 35 H 2.838792 2.285958 6.226518 3.355552 4.123817 36 H 2.450924 7.239297 10.615440 6.058726 6.829378 37 H 4.426879 8.731065 11.375585 6.594128 7.267532 38 H 6.775035 10.816711 12.700925 8.005897 8.782202 39 H 7.122249 9.768116 9.788091 5.827880 7.466622 40 H 4.922786 7.383793 7.992941 3.651849 5.615045 41 H 6.564186 4.514709 2.591989 2.242775 3.770298 42 H 8.867644 4.506202 2.593014 5.986459 6.146326 43 H 7.354622 2.554323 4.508660 5.764023 5.476166 44 H 4.164287 2.314248 6.132169 3.359784 2.074627 45 H 3.481099 3.835665 6.773969 2.735911 2.038921 46 H 4.215619 4.653040 5.478079 2.613221 5.170097 47 H 3.470081 4.394507 6.577953 3.936959 5.960059 48 H 4.611223 3.475402 4.884448 3.350820 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263925 0.000000 8 N 4.409217 6.406671 0.000000 9 N 9.158947 11.224340 7.634765 0.000000 10 C 1.321493 1.358091 5.699108 9.908429 0.000000 11 C 2.204736 1.319930 5.655037 11.321319 2.084722 12 C 2.427756 3.601762 3.378369 10.062862 3.467303 13 C 3.305711 4.411513 2.978561 10.030036 4.294135 14 C 4.601691 5.898795 2.479990 10.056641 5.722394 15 C 5.736607 6.932296 3.173271 10.363445 6.779837 16 C 4.681181 6.415655 1.303872 8.895480 5.954647 17 C 5.979711 8.013044 2.306442 7.761698 7.296516 18 C 5.196133 7.335231 1.378391 6.864399 6.497916 19 C 8.220298 10.347252 6.488971 1.162684 9.055927 20 C 5.585055 7.826875 2.462587 5.394848 6.797309 21 C 6.485857 8.745972 3.731878 4.832666 7.653274 22 C 7.216298 9.466105 4.877219 3.510043 8.270856 23 C 7.159030 9.356848 5.091051 2.592506 8.116406 24 C 6.348199 8.498224 4.251779 3.513082 7.307269 25 C 5.511305 7.695722 2.870737 4.835946 6.608256 26 C 4.061637 4.396070 4.436533 11.371206 4.692268 27 C 4.445000 4.492909 5.196916 11.546146 4.820954 28 C 5.540760 5.088460 6.546517 12.862527 5.686697 29 C 6.233788 5.569509 7.218166 13.948927 6.370585 30 C 5.967472 5.487210 6.696535 13.814741 6.273226 31 C 4.950136 4.922763 5.370146 12.591621 5.485164 32 H 2.100013 2.149920 6.310268 9.592507 1.081600 33 H 3.233526 2.147043 6.159786 12.272536 3.144870 34 H 3.195943 4.960904 1.948206 8.181634 4.320577 35 H 5.083252 6.149406 3.323126 10.952241 6.148006 36 H 6.845880 8.901790 3.349730 7.715263 8.146569 37 H 6.841790 9.064185 4.071616 5.636331 8.036707 38 H 8.041112 10.273507 5.836193 3.489287 9.063539 39 H 6.622176 8.649436 4.892461 3.495360 7.458118 40 H 5.113635 7.185518 2.522720 5.651199 6.186936 41 H 4.224858 4.530430 4.941353 10.740954 4.604353 42 H 7.184540 6.300240 8.291610 14.951847 7.201558 43 H 6.762865 6.169257 7.455340 14.724573 7.046092 44 H 3.255140 3.966813 4.099969 10.999737 4.117016 45 H 2.502611 4.183026 2.764901 9.243800 3.735768 46 H 5.630407 6.945451 2.992432 9.638437 6.652175 47 H 6.629852 7.923924 3.467625 10.533773 7.737185 48 H 6.094500 6.953715 4.181371 11.328566 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800545 2.546666 1.566627 0.000000 15 C 5.892320 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969355 2.523793 1.504031 2.481515 17 C 7.206090 4.787701 4.820756 3.915364 4.675142 18 C 6.660407 4.388101 4.276860 3.672043 4.348347 19 C 10.358187 8.983868 8.944990 8.925041 9.262458 20 C 7.370176 5.371395 5.292237 4.935459 5.478753 21 C 8.355637 6.411073 6.535337 6.147798 6.770605 22 C 9.234062 7.494132 7.604144 7.346407 7.885146 23 C 9.239065 7.691970 7.643400 7.547168 7.933273 24 C 8.355051 6.849498 6.613081 6.601597 6.869285 25 C 7.379521 5.649071 5.356430 5.239245 5.559542 26 C 3.316247 2.517184 1.524913 2.537656 2.999822 27 C 3.716687 3.582795 2.533334 3.623906 3.667926 28 C 4.391817 4.724888 3.809145 4.772099 4.662100 29 C 4.720388 5.084929 4.352898 5.125936 5.100762 30 C 4.405544 4.397897 3.851229 4.424036 4.641587 31 C 3.710736 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623568 7.629430 33 H 1.081168 2.865433 3.577863 4.880650 5.914853 34 H 4.332841 2.645472 1.924003 2.496190 3.096276 35 H 4.931213 2.743122 2.169646 1.093842 2.155545 36 H 8.126068 5.746095 5.880046 4.951643 5.674294 37 H 8.595728 6.557798 6.822913 6.312849 7.049851 38 H 10.069770 8.353933 8.565229 8.278073 8.865377 39 H 8.606207 7.310121 6.956991 7.078421 7.210528 40 H 6.832100 5.163023 4.640582 4.613822 4.785023 41 H 3.981560 3.819017 2.722644 3.864015 3.820952 42 H 5.553783 6.132876 5.436723 6.177139 6.065357 43 H 5.064006 5.079077 4.700319 5.098261 5.354077 44 H 2.736724 1.091636 2.188440 2.824575 4.233866 45 H 3.304696 1.091569 2.178221 2.725676 4.171983 46 H 6.057203 4.220067 2.781305 2.168085 1.092230 47 H 6.849724 4.714994 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543670 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314054 6.775111 27 C 4.875676 7.243433 6.564564 10.553808 7.385979 28 C 6.130567 8.535671 7.917334 11.890656 8.766155 29 C 6.579041 8.991060 8.560672 12.937359 9.560425 30 C 5.872799 8.217203 7.969608 12.752481 9.104712 31 C 4.530559 6.854913 6.616141 11.508981 7.774888 32 H 6.732523 7.881505 6.995827 8.833167 7.081999 33 H 5.738240 7.638314 7.222414 11.280757 8.078419 34 H 2.456342 4.208237 3.193654 7.119452 3.801507 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829093 2.744595 2.729524 4.584515 2.162162 38 H 6.867997 5.073085 4.649780 2.672766 3.408477 39 H 6.186007 5.882186 4.633841 2.675366 3.408082 40 H 3.779258 4.031216 2.684854 4.595676 2.150788 41 H 4.893434 7.143099 6.287794 9.791642 6.922747 42 H 7.643647 10.057948 9.637379 13.955934 10.631110 43 H 6.516696 8.774824 8.669030 13.644158 9.878810 44 H 3.395141 5.153362 5.022541 9.905020 6.144470 45 H 2.546483 3.916787 3.536382 8.150685 4.488623 46 H 2.767613 4.804079 4.193189 8.574685 5.087843 47 H 2.691683 4.484081 4.393337 9.424750 5.576530 48 H 3.436137 5.708148 5.405111 10.243406 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045134 9.089738 9.051077 7.944760 6.731763 27 C 8.715146 9.626736 9.389010 8.169851 7.082016 28 C 10.098553 11.010801 10.749378 9.508536 8.444374 29 C 10.856274 11.868254 11.733483 10.547275 9.401761 30 C 10.335031 11.446585 11.474313 10.382459 9.148600 31 C 8.979831 10.114783 10.203107 9.163141 7.898180 32 H 7.841819 8.290685 8.035544 7.286056 6.779488 33 H 9.094844 10.055953 10.113124 9.207939 8.153747 34 H 5.126634 6.019104 5.867296 4.751563 3.563627 35 H 6.803735 8.074427 8.405833 7.547950 6.172322 36 H 2.933475 4.253046 5.274657 5.284446 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269438 9.066406 8.697490 7.426858 6.440294 42 H 11.933869 12.934988 12.771598 11.564896 10.440973 43 H 11.062550 12.226344 12.337342 11.291445 10.024919 44 H 7.106649 8.266953 8.584614 7.808166 6.570864 45 H 5.425580 6.531684 6.839285 6.122466 4.929044 46 H 6.445982 7.431454 7.308709 6.148436 4.918944 47 H 6.776857 7.930185 8.081779 7.112774 5.802190 48 H 7.834090 8.936222 8.936439 7.821891 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668382 5.665712 6.507996 7.280117 7.282958 33 H 3.139216 3.621663 4.036804 4.063075 3.627592 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053844 4.100499 36 H 7.302255 8.319309 9.606207 10.030537 9.211749 37 H 8.342896 9.153845 10.523885 11.167573 10.521976 38 H 10.066874 10.649197 12.035376 12.863342 12.395638 39 H 8.171899 8.212943 9.498107 10.629507 10.606105 40 H 5.914406 6.148781 7.488468 8.494813 8.333454 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730593 3.976086 4.913803 4.970041 4.038905 45 H 3.461930 4.492438 5.717570 6.137523 5.430523 46 H 3.323267 3.655696 4.738551 5.443708 5.226122 47 H 4.009956 4.730029 5.643921 5.965033 5.411112 48 H 2.667390 3.193272 3.931823 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528027 0.000000 33 H 3.133144 4.160086 0.000000 34 H 4.437306 4.951185 4.913308 0.000000 35 H 2.828817 7.122948 4.811881 3.496324 0.000000 36 H 7.851833 8.679554 8.565712 5.249573 5.203898 37 H 9.143917 8.289966 9.273609 5.652643 6.815316 38 H 11.048057 9.038359 10.897440 7.041305 8.943661 39 H 9.463316 7.351650 9.479832 5.038513 8.087407 40 H 7.142079 6.430470 7.563317 2.781868 5.629948 41 H 3.369128 5.308138 4.159722 3.167092 4.521331 42 H 3.390762 8.069703 4.830279 6.932728 6.061383 43 H 2.135737 8.075722 4.155188 6.558952 4.571774 44 H 2.797208 5.152399 2.705772 3.635792 2.575762 45 H 4.102275 4.582244 3.800277 2.549817 3.015037 46 H 4.249164 7.395449 6.230513 2.672557 3.062344 47 H 4.431904 8.581357 6.845219 3.908535 2.517635 48 H 3.069275 7.893228 5.738727 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316971 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757951 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819088 10.110486 7.368299 5.462755 42 H 11.093418 12.250871 13.935315 11.605999 9.513804 43 H 9.719746 11.166020 13.144045 11.567543 9.251541 44 H 6.045249 7.113581 9.073862 8.325030 6.127926 45 H 4.822901 5.519204 7.348701 6.698132 4.618150 46 H 5.815410 6.883753 8.458291 6.373352 4.036093 47 H 5.374403 6.967073 8.861958 7.529221 5.141370 48 H 6.704209 8.114515 9.926686 8.087062 5.700460 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460163 5.969721 4.518989 0.000000 45 H 4.568345 7.196538 6.079201 1.773519 0.000000 46 H 3.496666 6.399377 6.061009 4.768273 4.400705 47 H 4.899460 6.879770 5.990693 4.923651 4.818294 48 H 3.557227 5.138039 4.550291 4.421018 4.733000 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822264832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000024 -0.000016 0.000022 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2817 2697. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 -0.000000952 -0.000000747 2 9 0.000000016 -0.000000208 -0.000000144 3 9 0.000000916 0.000001284 0.000000565 4 8 0.000000272 0.000000310 0.000000189 5 7 -0.000000839 -0.000000073 0.000000591 6 7 -0.000000735 0.000000613 0.000000490 7 7 -0.000000552 0.000000729 0.000001254 8 7 0.000000144 -0.000000358 -0.000000347 9 7 -0.000000427 -0.000000024 0.000000016 10 6 -0.000000690 0.000000658 0.000001010 11 6 -0.000000578 0.000000377 0.000000942 12 6 -0.000000377 -0.000000093 0.000000140 13 6 0.000000189 0.000000241 0.000000071 14 6 0.000000240 -0.000000291 -0.000000354 15 6 0.000000812 -0.000000151 -0.000000547 16 6 0.000000039 -0.000000582 -0.000000333 17 6 -0.000000351 -0.000000953 -0.000000670 18 6 -0.000000161 -0.000000531 -0.000000745 19 6 -0.000000233 -0.000000201 0.000000041 20 6 -0.000000225 -0.000000498 -0.000000170 21 6 -0.000000362 -0.000000791 -0.000000221 22 6 -0.000000393 -0.000000651 -0.000000371 23 6 -0.000000385 -0.000000222 -0.000000030 24 6 0.000000058 -0.000000098 0.000000077 25 6 0.000000165 -0.000000205 -0.000000235 26 6 0.000000221 0.000000300 0.000000147 27 6 0.000000607 0.000000689 0.000000236 28 6 0.000000783 0.000000875 0.000000352 29 6 0.000000622 0.000000767 0.000000258 30 6 0.000000424 0.000000385 0.000000028 31 6 0.000000177 0.000000182 0.000000059 32 1 -0.000000987 0.000000803 0.000001202 33 1 -0.000000683 0.000000460 0.000000555 34 1 0.000000151 0.000000173 0.000000066 35 1 0.000000129 -0.000000425 -0.000000501 36 1 -0.000000370 -0.000001238 -0.000000844 37 1 -0.000000596 -0.000001010 -0.000000558 38 1 -0.000000676 -0.000000824 -0.000000399 39 1 0.000000219 0.000000226 0.000000080 40 1 0.000000261 0.000000051 -0.000000165 41 1 0.000000607 0.000000829 0.000000372 42 1 0.000000793 0.000000930 0.000000344 43 1 0.000000345 0.000000244 0.000000009 44 1 -0.000000512 -0.000000202 0.000000056 45 1 -0.000000529 -0.000000269 0.000000038 46 1 0.000000855 0.000000070 -0.000000456 47 1 0.000000846 -0.000000380 -0.000000821 48 1 0.000000910 0.000000032 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000062 Search for a local minimum. Step number 258 out of a maximum of 270 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 258 DE= -6.09D-11 DEPred=-2.96D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.62698810D-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= 2.47670428D-03 Quartic linear search produced a step of -0.12527. Iteration 1 RMS(Cart)= 0.00000502 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 3.28720 0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 -0.00000 0.00000 -0.00000 2.72833 R10 2.49726 0.00000 -0.00000 0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 -0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 0.00000 -0.00000 2.89950 R24 2.84221 0.00000 -0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 -0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 -0.00000 0.00000 -0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 -0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 0.00000 -0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 -0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 0.00000 -0.00000 0.00000 0.00000 2.14994 A12 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 -0.00000 -0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A23 1.86944 0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 0.00000 -0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 -0.00000 0.00000 0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 -0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 -0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 -0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 -0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 0.00000 0.00000 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2.09464 A58 2.09758 -0.00000 -0.00000 -0.00000 -0.00000 2.09758 A59 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A60 2.09223 -0.00000 -0.00000 -0.00000 -0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10854 -0.00000 -0.00000 -0.00000 -0.00000 2.10854 A64 2.08120 0.00000 -0.00000 -0.00000 -0.00000 2.08120 A65 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 -0.00000 0.00000 -0.00000 2.08525 A71 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A73 2.07600 -0.00000 -0.00000 0.00000 -0.00000 2.07600 A74 2.13541 -0.00000 -0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 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0.00432 0.00000 -0.00000 0.00000 0.00000 0.00432 D101 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D102 0.01108 -0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 -0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 -0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 -0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.653218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975964 6.687834 2 9 0 -2.023071 10.801312 2.789515 3 9 0 2.366679 9.389048 -0.064356 4 8 0 1.086726 8.436987 4.451643 5 7 0 1.114474 11.198075 5.101786 6 7 0 2.091500 10.926232 5.992994 7 7 0 2.730207 12.591041 4.598069 8 7 0 -0.482873 7.381291 6.490173 9 7 0 3.758080 4.204122 11.986494 10 6 0 3.034044 11.786230 5.648960 11 6 0 1.514398 12.187880 4.279501 12 6 0 -0.113712 10.439110 5.102064 13 6 0 -0.055711 9.197584 4.168442 14 6 0 -1.347736 8.334939 4.370523 15 6 0 -1.352044 7.106942 3.450613 16 6 0 -1.466694 7.890384 5.802420 17 6 0 -2.180348 7.281632 8.048480 18 6 0 -0.859630 7.036329 7.770414 19 6 0 2.978132 4.688865 11.273375 20 6 0 0.127338 6.443667 8.683991 21 6 0 -0.105089 6.381583 10.065753 22 6 0 0.823495 5.805732 10.917167 23 6 0 2.016632 5.283164 10.397748 24 6 0 2.264240 5.348899 9.020070 25 6 0 1.326476 5.924122 8.176602 26 6 0 0.056269 9.652055 2.717140 27 6 0 1.174312 9.306642 1.956445 28 6 0 1.280407 9.737404 0.642400 29 6 0 0.304996 10.513589 0.034952 30 6 0 -0.814912 10.866134 0.781478 31 6 0 -0.918331 10.434429 2.093904 32 1 0 3.973747 11.838087 6.181996 33 1 0 0.894722 12.578361 3.484234 34 1 0 0.938635 8.021949 5.322108 35 1 0 -2.212218 8.961762 4.133343 36 1 0 -2.730400 7.073628 8.954856 37 1 0 -1.012243 6.804128 10.485759 38 1 0 0.637291 5.764825 11.985027 39 1 0 3.188326 4.946631 8.618765 40 1 0 1.513945 5.969543 7.109692 41 1 0 1.956505 8.704825 2.401816 42 1 0 0.423445 10.832039 -0.994593 43 1 0 -1.610085 11.470836 0.359341 44 1 0 -0.937207 11.094417 4.812070 45 1 0 -0.271810 10.114796 6.132281 46 1 0 -0.462542 6.499243 3.630762 47 1 0 -2.238542 6.494189 3.634461 48 1 0 -1.357623 7.412364 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432458 3.917679 5.615124 2.836734 0.000000 6 N 5.892393 5.216089 6.255409 3.095427 1.350085 7 N 7.619860 5.391443 5.667726 4.469746 2.191958 8 N 2.556675 5.269120 7.423805 2.780961 4.364284 9 N 9.351798 12.709408 13.192514 9.045842 10.163820 10 C 7.179460 5.892445 6.231680 4.055002 2.080883 11 C 6.601098 4.081216 5.237264 3.779117 1.347518 12 C 4.085583 3.020717 5.826394 2.423344 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006437 5.880151 2.437950 3.846398 15 C 3.718244 3.812571 5.602849 2.952742 5.054449 16 C 1.739513 4.226187 7.166575 2.939954 4.253721 17 C 1.715735 6.330056 9.535973 4.994583 5.905709 18 C 2.544209 6.351224 8.793633 4.094434 5.323420 19 C 8.192200 11.590942 12.288602 8.010110 9.161416 20 C 3.984201 7.639252 9.498605 4.775618 6.034155 21 C 4.702319 8.726758 10.852355 6.096175 7.023311 22 C 6.076496 9.955777 11.653988 6.985399 7.936037 23 C 6.767349 10.230071 11.244396 6.794666 7.990448 24 C 6.296806 9.323608 9.942841 5.638560 7.133567 25 C 4.981338 8.001697 9.000063 4.499699 6.108520 26 C 5.261462 2.376907 3.625450 2.355150 3.032575 27 C 6.423565 3.626473 2.347800 2.643858 3.670732 28 C 7.592379 4.081050 1.341955 4.029755 4.695446 29 C 7.833950 3.618052 2.350530 4.942726 5.176542 30 C 6.917096 2.344368 3.608288 4.794485 4.743182 31 C 5.596698 1.356071 4.067210 3.683607 3.709826 32 H 7.954265 6.967472 6.899085 4.785028 3.122805 33 H 6.805588 3.486267 4.993082 4.257197 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188611 35 H 2.838792 2.285956 6.226519 3.355553 4.123816 36 H 2.450924 7.239293 10.615440 6.058723 6.829368 37 H 4.426879 8.731061 11.375581 6.594123 7.267521 38 H 6.775035 10.816708 12.700921 8.005892 8.782193 39 H 7.122249 9.768117 9.788093 5.827882 7.466629 40 H 4.922786 7.383793 7.992943 3.651852 5.615052 41 H 6.564187 4.514709 2.591989 2.242776 3.770298 42 H 8.867643 4.506202 2.593014 5.986459 6.146327 43 H 7.354620 2.554323 4.508660 5.764023 5.476167 44 H 4.164282 2.314247 6.132167 3.359784 2.074628 45 H 3.481091 3.835663 6.773969 2.735911 2.038921 46 H 4.215623 4.653037 5.478080 2.613223 5.170098 47 H 3.470086 4.394504 6.577957 3.936961 5.960059 48 H 4.611225 3.475398 4.884453 3.350823 5.266377 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406671 0.000000 9 N 9.158946 11.224338 7.634765 0.000000 10 C 1.321493 1.358091 5.699108 9.908427 0.000000 11 C 2.204736 1.319930 5.655038 11.321318 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467303 13 C 3.305712 4.411516 2.978561 10.030036 4.294136 14 C 4.601691 5.898797 2.479989 10.056640 5.722395 15 C 5.736608 6.932300 3.173271 10.363445 6.779840 16 C 4.681179 6.415655 1.303872 8.895480 5.954646 17 C 5.979701 8.013035 2.306442 7.761697 7.296505 18 C 5.196127 7.335226 1.378391 6.864399 6.497910 19 C 8.220297 10.347249 6.488970 1.162684 9.055924 20 C 5.585050 7.826870 2.462587 5.394847 6.797303 21 C 6.485847 8.745962 3.731878 4.832666 7.653263 22 C 7.216290 9.466096 4.877219 3.510043 8.270845 23 C 7.159027 9.356844 5.091051 2.592506 8.116402 24 C 6.348202 8.498226 4.251779 3.513082 7.307271 25 C 5.511307 7.695724 2.870737 4.835946 6.608257 26 C 4.061638 4.396075 4.436532 11.371205 4.692271 27 C 4.445001 4.492913 5.196916 11.546144 4.820957 28 C 5.540762 5.088466 6.546516 12.862525 5.686702 29 C 6.233790 5.569515 7.218165 13.948925 6.370589 30 C 5.967473 5.487216 6.696534 13.814740 6.273230 31 C 4.950137 4.922769 5.370145 12.591620 5.485167 32 H 2.100013 2.149920 6.310267 9.592504 1.081600 33 H 3.233525 2.147043 6.159787 12.272536 3.144870 34 H 3.195942 4.960904 1.948205 8.181633 4.320577 35 H 5.083250 6.149407 3.323126 10.952241 6.148006 36 H 6.845867 8.901779 3.349730 7.715262 8.146556 37 H 6.841776 9.064171 4.071616 5.636330 8.036691 38 H 8.041101 10.273494 5.836193 3.489286 9.063525 39 H 6.622184 8.649444 4.892461 3.495360 7.458127 40 H 5.113643 7.185526 2.522720 5.651199 6.186944 41 H 4.224859 4.530433 4.941353 10.740952 4.604356 42 H 7.184542 6.300246 8.291609 14.951845 7.201562 43 H 6.762867 6.169263 7.455339 14.724572 7.046097 44 H 3.255140 3.966814 4.099970 10.999739 4.117017 45 H 2.502611 4.183026 2.764902 9.243802 3.735768 46 H 5.630409 6.945455 2.992433 9.638438 6.652178 47 H 6.629853 7.923927 3.467624 10.533772 7.737187 48 H 6.094502 6.953720 4.181371 11.328567 6.997415 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379267 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562527 1.534349 0.000000 16 C 5.447446 2.969355 2.523793 1.504031 2.481516 17 C 7.206083 4.787696 4.820753 3.915364 4.675146 18 C 6.660403 4.388099 4.276859 3.672043 4.348349 19 C 10.358186 8.983868 8.944989 8.925041 9.262458 20 C 7.370173 5.371394 5.292235 4.935459 5.478754 21 C 8.355629 6.411070 6.535334 6.147798 6.770607 22 C 9.234055 7.494129 7.604141 7.346406 7.885148 23 C 9.239063 7.691970 7.643399 7.547167 7.933273 24 C 8.355053 6.849502 6.613082 6.601597 6.869285 25 C 7.379524 5.649074 5.356431 5.239245 5.559542 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582794 2.533334 3.623908 3.667928 28 C 4.391820 4.724887 3.809145 4.772100 4.662102 29 C 4.720392 5.084928 4.352897 5.125936 5.100762 30 C 4.405549 4.397897 3.851229 4.424036 4.641586 31 C 3.710741 3.113914 2.564684 3.126538 3.619522 32 H 3.128936 4.453168 5.221416 6.623569 7.629433 33 H 1.081168 2.865434 3.577865 4.880652 5.914856 34 H 4.332841 2.645472 1.924003 2.496191 3.096278 35 H 4.931213 2.743120 2.169646 1.093842 2.155545 36 H 8.126058 5.746088 5.880043 4.951643 5.674298 37 H 8.595716 6.557791 6.822909 6.312848 7.049853 38 H 10.069761 8.353929 8.565226 8.278073 8.865379 39 H 8.606214 7.310127 6.956994 7.078421 7.210527 40 H 6.832107 5.163029 4.640585 4.613823 4.785021 41 H 3.981561 3.819016 2.722644 3.864017 3.820956 42 H 5.553787 6.132875 5.436723 6.177139 6.065358 43 H 5.064010 5.079076 4.700319 5.098260 5.354075 44 H 2.736725 1.091636 2.188439 2.824574 4.233865 45 H 3.304695 1.091569 2.178220 2.725675 4.171982 46 H 6.057206 4.220068 2.781305 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880575 4.242860 2.829182 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613041 5.701731 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718857 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429824 2.802349 24 C 5.543670 4.943056 3.763990 2.454113 2.424421 25 C 4.159895 3.762587 2.486173 3.720730 1.401893 26 C 3.865470 6.248564 5.763374 10.314053 6.775110 27 C 4.875677 7.243432 6.564563 10.553806 7.385977 28 C 6.130567 8.535671 7.917333 11.890654 8.766154 29 C 6.579041 8.991058 8.560670 12.937358 9.560424 30 C 5.872799 8.217201 7.969607 12.752479 9.104711 31 C 4.530559 6.854911 6.616140 11.508980 7.774886 32 H 6.732521 7.881494 6.995820 8.833163 7.081992 33 H 5.738241 7.638308 7.222411 11.280757 8.078417 34 H 2.456342 4.208234 3.193652 7.119451 3.801505 35 H 2.118838 4.260535 4.331867 9.807010 5.702869 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829093 2.744596 2.729525 4.584514 2.162162 38 H 6.867997 5.073085 4.649780 2.672765 3.408477 39 H 6.186007 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031216 2.684854 4.595676 2.150788 41 H 4.893436 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057947 9.637377 13.955932 10.631108 43 H 6.516695 8.774822 8.669028 13.644157 9.878809 44 H 3.395141 5.153357 5.022539 9.905021 6.144470 45 H 2.546481 3.916779 3.536379 8.150687 4.488622 46 H 2.767615 4.804084 4.193192 8.574686 5.087845 47 H 2.691683 4.484086 4.393339 9.424750 5.576531 48 H 3.436137 5.708151 5.405113 10.243407 6.527931 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045132 9.089735 9.051075 7.944760 6.731763 27 C 8.715143 9.626733 9.389008 8.169851 7.082016 28 C 10.098551 11.010797 10.749377 9.508536 8.444374 29 C 10.856271 11.868251 11.733481 10.547275 9.401761 30 C 10.335028 11.446582 11.474312 10.382459 9.148600 31 C 8.979828 10.114780 10.203105 9.163141 7.898180 32 H 7.841806 8.290672 8.035538 7.286058 6.779489 33 H 9.094839 10.055948 10.113123 9.207942 8.153750 34 H 5.126630 6.019100 5.867294 4.751563 3.563627 35 H 6.803735 8.074426 8.405832 7.547950 6.172322 36 H 2.933475 4.253046 5.274657 5.284446 4.287807 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697488 7.426858 6.440295 42 H 11.933866 12.934985 12.771596 11.564896 10.440973 43 H 11.062547 12.226341 12.337341 11.291445 10.024919 44 H 7.106646 8.266951 8.584616 7.808170 6.570867 45 H 5.425576 6.531681 6.839286 6.122471 4.929048 46 H 6.445985 7.431457 7.308710 6.148436 4.918944 47 H 6.776860 7.930187 8.081778 7.112772 5.802188 48 H 7.834092 8.936224 8.936440 7.821892 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668385 5.665716 6.508001 7.280122 7.282963 33 H 3.139220 3.621665 4.036807 4.063079 3.627597 34 H 3.197135 3.610217 4.995924 5.879098 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302253 8.319308 9.606206 10.030536 9.211747 37 H 8.342892 9.153841 10.523881 11.167569 10.521972 38 H 10.066870 10.649193 12.035371 12.863338 12.395634 39 H 8.171901 8.212944 9.498108 10.629509 10.606106 40 H 5.914408 6.148784 7.488470 8.494814 8.333455 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461929 4.492438 5.717569 6.137522 5.430521 46 H 3.323266 3.655697 4.738552 5.443707 5.226119 47 H 4.009957 4.730032 5.643924 5.965034 5.411112 48 H 2.667391 3.193276 3.931826 4.240541 3.853226 31 32 33 34 35 31 C 0.000000 32 H 6.528031 0.000000 33 H 3.133150 4.160086 0.000000 34 H 4.437306 4.951184 4.913309 0.000000 35 H 2.828816 7.122948 4.811882 3.496324 0.000000 36 H 7.851830 8.679539 8.565705 5.249570 5.203897 37 H 9.143913 8.289947 9.273599 5.652637 6.815315 38 H 11.048053 9.038342 10.897432 7.041300 8.943660 39 H 9.463317 7.351659 9.479838 5.038515 8.087407 40 H 7.142080 6.430479 7.563324 2.781871 5.629948 41 H 3.369128 5.308141 4.159723 3.167094 4.521333 42 H 3.390762 8.069709 4.830283 6.932729 6.061384 43 H 2.135737 8.075727 4.155193 6.558952 4.571773 44 H 2.797207 5.152399 2.705773 3.635793 2.575760 45 H 4.102274 4.582244 3.800277 2.549818 3.015033 46 H 4.249161 7.395453 6.230516 2.672561 3.062344 47 H 4.431903 8.581359 6.845222 3.908536 2.517636 48 H 3.069273 7.893232 5.738731 3.764927 2.475972 36 37 38 39 40 36 H 0.000000 37 H 2.316972 0.000000 38 H 4.715532 2.459455 0.000000 39 H 6.298285 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475318 0.000000 41 H 8.220110 8.819084 10.110482 7.368301 5.462758 42 H 11.093417 12.250867 13.935311 11.606000 9.513805 43 H 9.719743 11.166016 13.144042 11.567545 9.251542 44 H 6.045243 7.113576 9.073859 8.325036 6.127932 45 H 4.822892 5.519197 7.348697 6.698139 4.618157 46 H 5.815416 6.883757 8.458294 6.373352 4.036092 47 H 5.374409 6.967077 8.861961 7.529218 5.141367 48 H 6.704212 8.114517 9.926688 8.087062 5.700460 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568345 7.196537 6.079199 1.773519 0.000000 46 H 3.496668 6.399375 6.061006 4.768273 4.400705 47 H 4.899464 6.879771 5.990691 4.923650 4.818292 48 H 3.557233 5.138039 4.550288 4.421016 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822879939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000003 0.000001 -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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2209 1158. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 -0.000000928 -0.000000751 2 9 -0.000000009 -0.000000189 -0.000000200 3 9 0.000000954 0.000001267 0.000000539 4 8 0.000000235 0.000000366 0.000000108 5 7 -0.000000390 0.000000348 0.000000466 6 7 -0.000000662 0.000000258 0.000000805 7 7 -0.000000938 0.000000709 0.000000966 8 7 0.000000091 -0.000000344 -0.000000277 9 7 -0.000000302 -0.000000087 0.000000119 10 6 -0.000000942 0.000000550 0.000001089 11 6 -0.000000684 0.000000507 0.000000711 12 6 -0.000000412 -0.000000066 0.000000226 13 6 0.000000117 0.000000119 0.000000016 14 6 0.000000251 -0.000000276 -0.000000346 15 6 0.000000804 -0.000000088 -0.000000542 16 6 0.000000060 -0.000000448 -0.000000512 17 6 -0.000000269 -0.000001055 -0.000000715 18 6 -0.000000106 -0.000000595 -0.000000427 19 6 -0.000000195 -0.000000237 0.000000100 20 6 -0.000000165 -0.000000532 -0.000000336 21 6 -0.000000453 -0.000000648 -0.000000454 22 6 -0.000000576 -0.000000635 -0.000000233 23 6 -0.000000246 -0.000000277 -0.000000138 24 6 0.000000046 -0.000000002 -0.000000159 25 6 -0.000000020 -0.000000199 -0.000000175 26 6 0.000000293 0.000000303 0.000000092 27 6 0.000000537 0.000000696 0.000000288 28 6 0.000000691 0.000000913 0.000000387 29 6 0.000000645 0.000000755 0.000000282 30 6 0.000000414 0.000000373 0.000000098 31 6 0.000000266 0.000000181 -0.000000014 32 1 -0.000000932 0.000000776 0.000001237 33 1 -0.000000539 0.000000394 0.000000706 34 1 0.000000121 0.000000149 0.000000037 35 1 0.000000155 -0.000000477 -0.000000484 36 1 -0.000000371 -0.000001256 -0.000000863 37 1 -0.000000625 -0.000001032 -0.000000518 38 1 -0.000000696 -0.000000851 -0.000000278 39 1 0.000000230 0.000000245 0.000000101 40 1 0.000000285 0.000000067 -0.000000092 41 1 0.000000592 0.000000821 0.000000365 42 1 0.000000788 0.000000926 0.000000344 43 1 0.000000354 0.000000242 0.000000006 44 1 -0.000000452 -0.000000202 0.000000090 45 1 -0.000000548 -0.000000243 0.000000114 46 1 0.000000885 0.000000048 -0.000000440 47 1 0.000000882 -0.000000359 -0.000000831 48 1 0.000000917 0.000000013 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000032 Search for a local minimum. Step number 259 out of a maximum of 270 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 259 DE= 2.68D-11 DEPred=-4.65D-12 R=-5.77D+00 Trust test=-5.77D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52328 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.13309811D-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= 2.47670431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001239 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A20 1.89633 -0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 -0.00000 0.00000 -0.00000 -0.00000 1.92040 A22 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 0.00000 0.00000 -0.00000 -0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 1.88947 -0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 -0.00000 0.00000 0.00000 0.00000 1.92210 A34 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 -0.00000 0.00000 -0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 0.00000 -0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 0.00000 -0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 -0.00000 0.00000 0.00000 0.00000 2.13888 A41 2.16265 0.00000 0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A44 2.24692 -0.00000 0.00000 -0.00000 -0.00000 2.24692 A45 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A47 2.20515 -0.00000 0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A50 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A51 2.10930 0.00000 0.00000 -0.00000 -0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 -0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12121 A78 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 -0.00000 0.00000 -0.00000 -0.00000 2.12070 A80 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 -0.00000 0.00000 -0.00000 -0.00000 2.05153 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14743 A84 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 A85 3.14377 -0.00000 0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 -0.00000 0.00000 -0.00000 -0.00000 3.11733 D3 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D4 -3.10947 0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 0.00000 0.00000 0.00000 0.00000 1.23065 D6 -0.87695 0.00000 0.00000 0.00000 0.00000 -0.87694 D7 -2.97333 0.00000 0.00000 0.00000 0.00000 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11116 0.00000 0.00000 0.00000 0.00000 3.11116 D10 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.413158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975964 6.687834 2 9 0 -2.023074 10.801310 2.789512 3 9 0 2.366680 9.389052 -0.064356 4 8 0 1.086728 8.436994 4.451644 5 7 0 1.114470 11.198078 5.101789 6 7 0 2.091492 10.926237 5.993001 7 7 0 2.730204 12.591043 4.598074 8 7 0 -0.482871 7.381290 6.490172 9 7 0 3.758078 4.204115 11.986493 10 6 0 3.034037 11.786235 5.648969 11 6 0 1.514397 12.187881 4.279503 12 6 0 -0.113716 10.439113 5.102064 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347733 8.334937 4.370521 15 6 0 -1.352035 7.106940 3.450614 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180346 7.281631 8.048479 18 6 0 -0.859628 7.036328 7.770413 19 6 0 2.978130 4.688860 11.273374 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105078 6.381603 10.065755 22 6 0 0.823505 5.805750 10.917169 23 6 0 2.016631 5.283160 10.397747 24 6 0 2.264229 5.348874 9.020066 25 6 0 1.326467 5.924099 8.176598 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174313 9.306646 1.956445 28 6 0 1.280407 9.737407 0.642400 29 6 0 0.304995 10.513590 0.034951 30 6 0 -0.814914 10.866133 0.781477 31 6 0 -0.918333 10.434429 2.093902 32 1 0 3.973738 11.838093 6.182008 33 1 0 0.894724 12.578360 3.484232 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212217 8.961756 4.133339 36 1 0 -2.730398 7.073626 8.954854 37 1 0 -1.012223 6.804166 10.485761 38 1 0 0.637309 5.764859 11.985030 39 1 0 3.188308 4.946590 8.618759 40 1 0 1.513928 5.969505 7.109687 41 1 0 1.956506 8.704830 2.401817 42 1 0 0.423444 10.832039 -0.994594 43 1 0 -1.610088 11.470834 0.359339 44 1 0 -0.937211 11.094419 4.812067 45 1 0 -0.271817 10.114799 6.132281 46 1 0 -0.462532 6.499243 3.630766 47 1 0 -2.238532 6.494185 3.634458 48 1 0 -1.357612 7.412360 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905124 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245415 4.789462 0.000000 5 N 5.432453 3.917682 5.615127 2.836731 0.000000 6 N 5.892385 5.216091 6.255416 3.095427 1.350085 7 N 7.619855 5.391447 5.667729 4.469741 2.191957 8 N 2.556675 5.269122 7.423805 2.780962 4.364284 9 N 9.351798 12.709412 13.192517 9.045846 10.163825 10 C 7.179453 5.892448 6.231687 4.054999 2.080882 11 C 6.601095 4.081219 5.237264 3.779112 1.347518 12 C 4.085580 3.020717 5.826395 2.423343 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718246 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994583 5.905706 18 C 2.544208 6.351226 8.793633 4.094435 5.323418 19 C 8.192199 11.590945 12.288604 8.010114 9.161421 20 C 3.984201 7.639254 9.498605 4.775619 6.034155 21 C 4.702319 8.726753 10.852349 6.096169 7.023296 22 C 6.076496 9.955774 11.653983 6.985395 7.936026 23 C 6.767348 10.230075 11.244397 6.794669 7.990452 24 C 6.296805 9.323617 9.942849 5.638570 7.133585 25 C 4.981337 8.001707 9.000070 4.499711 6.108539 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423563 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917095 2.344368 3.608288 4.794485 4.743185 31 C 5.596697 1.356071 4.067210 3.683607 3.709828 32 H 7.954257 6.967475 6.899094 4.785025 3.122804 33 H 6.805587 3.486271 4.993076 4.257190 2.137746 34 H 4.132654 4.786502 5.737791 0.975652 3.188610 35 H 2.838792 2.285958 6.226517 3.355553 4.123818 36 H 2.450925 7.239294 10.615439 6.058723 6.829365 37 H 4.426880 8.731050 11.375570 6.594111 7.267492 38 H 6.775036 10.816701 12.700913 8.005885 8.782173 39 H 7.122248 9.768131 9.788106 5.827899 7.466659 40 H 4.922784 7.383809 7.992957 3.651875 5.615086 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476171 44 H 4.164281 2.314247 6.132167 3.359784 2.074627 45 H 3.481085 3.835662 6.773970 2.735912 2.038921 46 H 4.215625 4.653041 5.478080 2.613221 5.170096 47 H 3.470092 4.394507 6.577953 3.936960 5.960058 48 H 4.611228 3.475403 4.884447 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409214 6.406669 0.000000 9 N 9.158951 11.224340 7.634765 0.000000 10 C 1.321493 1.358091 5.699105 9.908430 0.000000 11 C 2.204736 1.319930 5.655038 11.321321 2.084722 12 C 2.427756 3.601762 3.378372 10.062870 3.467303 13 C 3.305712 4.411514 2.978562 10.030039 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173268 10.363440 6.779838 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979695 8.013031 2.306442 7.761697 7.296499 18 C 5.196123 7.335223 1.378391 6.864399 6.497905 19 C 8.220301 10.347251 6.488971 1.162684 9.055926 20 C 5.585048 7.826868 2.462587 5.394847 6.797300 21 C 6.485826 8.745942 3.731876 4.832666 7.653240 22 C 7.216274 9.466079 4.877217 3.510043 8.270827 23 C 7.159030 9.356845 5.091051 2.592507 8.116402 24 C 6.348223 8.498244 4.251781 3.513082 7.307291 25 C 5.511329 7.695743 2.870739 4.835946 6.608278 26 C 4.061642 4.396076 4.436533 11.371208 4.692274 27 C 4.445006 4.492914 5.196916 11.546148 4.820961 28 C 5.540768 5.088468 6.546516 12.862528 5.686708 29 C 6.233796 5.569520 7.218166 13.948929 6.370596 30 C 5.967478 5.487221 6.696535 13.814743 6.273236 31 C 4.950141 4.922772 5.370146 12.591623 5.485171 32 H 2.100013 2.149920 6.310263 9.592506 1.081600 33 H 3.233526 2.147043 6.159787 12.272539 3.144871 34 H 3.195942 4.960900 1.948206 8.181636 4.320574 35 H 5.083251 6.149409 3.323127 10.952242 6.148007 36 H 6.845860 8.901775 3.349730 7.715260 8.146549 37 H 6.841740 9.064136 4.071611 5.636331 8.036652 38 H 8.041075 10.273467 5.836191 3.489287 9.063495 39 H 6.622220 8.649476 4.892464 3.495359 7.458163 40 H 5.113683 7.185561 2.522725 5.651199 6.186984 41 H 4.224864 4.530431 4.941353 10.740955 4.604359 42 H 7.184549 6.300252 8.291610 14.951849 7.201570 43 H 6.762872 6.169270 7.455341 14.724576 7.046103 44 H 3.255140 3.966814 4.099974 10.999746 4.117016 45 H 2.502610 4.183026 2.764905 9.243811 3.735767 46 H 5.630406 6.945451 2.992428 9.638430 6.652174 47 H 6.629851 7.923925 3.467622 10.533766 7.737185 48 H 6.094500 6.953718 4.181367 11.328560 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447444 2.969354 2.523793 1.504031 2.481515 17 C 7.206081 4.787695 4.820753 3.915364 4.675146 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358189 8.983874 8.944993 8.925041 9.262453 20 C 7.370173 5.371396 5.292237 4.935459 5.478751 21 C 8.355614 6.411060 6.535328 6.147795 6.770606 22 C 9.234042 7.494123 7.604137 7.346404 7.885146 23 C 9.239065 7.691975 7.643402 7.547167 7.933268 24 C 8.355071 6.849518 6.613092 6.601599 6.869277 25 C 7.379542 5.649092 5.356441 5.239247 5.559534 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391820 4.724888 3.809145 4.772100 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100762 30 C 4.405552 4.397897 3.851229 4.424036 4.641587 31 C 3.710743 3.113915 2.564684 3.126539 3.619524 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865434 3.577862 4.880652 5.914854 34 H 4.332838 2.645473 1.924004 2.496189 3.096274 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126057 5.746087 5.880043 4.951644 5.674298 37 H 8.595687 6.557770 6.822896 6.312843 7.049854 38 H 10.069739 8.353916 8.565218 8.278070 8.865379 39 H 8.606243 7.310152 6.957009 7.078424 7.210517 40 H 6.832140 5.163058 4.640604 4.613827 4.785010 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064015 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057203 4.220067 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718858 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271926 1.429825 2.802349 24 C 5.543672 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314056 6.775111 27 C 4.875676 7.243432 6.564563 10.553809 7.385978 28 C 6.130566 8.535670 7.917332 11.890657 8.766155 29 C 6.579041 8.991058 8.560670 12.937361 9.560425 30 C 5.872799 8.217201 7.969607 12.752483 9.104712 31 C 4.530559 6.854911 6.616140 11.508984 7.774888 32 H 6.732517 7.881486 6.995814 8.833164 7.081987 33 H 5.738241 7.638308 7.222411 11.280760 8.078418 34 H 2.456342 4.208234 3.193652 7.119454 3.801506 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829089 2.744600 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672766 3.408477 39 H 6.186010 5.882184 4.633841 2.675366 3.408082 40 H 3.779261 4.031212 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791643 6.922746 42 H 7.643647 10.057947 9.637377 13.955935 10.631109 43 H 6.516695 8.774822 8.669029 13.644160 9.878810 44 H 3.395143 5.153359 5.022543 9.905029 6.144474 45 H 2.546480 3.916777 3.536380 8.150694 4.488626 46 H 2.767613 4.804082 4.193188 8.574678 5.087839 47 H 2.691684 4.484087 4.393338 9.424744 5.576528 48 H 3.436137 5.708152 5.405110 10.243401 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045126 9.089731 9.051078 7.944769 6.731773 27 C 8.715138 9.626729 9.389010 8.169860 7.082025 28 C 10.098545 11.010793 10.749379 9.508545 8.444382 29 C 10.856266 11.868247 11.733484 10.547283 9.401769 30 C 10.335023 11.446578 11.474314 10.382467 9.148609 31 C 8.979823 10.114777 10.203108 9.163150 7.898189 32 H 7.841780 8.290650 8.035538 7.286080 6.779510 33 H 9.094826 10.055937 10.113126 9.207957 8.153766 34 H 5.126625 6.019097 5.867297 4.751573 3.563639 35 H 6.803733 8.074425 8.405833 7.547953 6.172325 36 H 2.933479 4.253047 5.274655 5.284441 4.287802 37 H 1.085300 2.133740 3.390451 3.873149 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269429 9.066398 8.697490 7.426867 6.440304 42 H 11.933861 12.934981 12.771599 11.564904 10.440981 43 H 11.062542 12.226338 12.337343 11.291454 10.024928 44 H 7.106639 8.266947 8.584622 7.808186 6.570884 45 H 5.425567 6.531676 6.839293 6.122489 4.929068 46 H 6.445982 7.431453 7.308702 6.148425 4.918933 47 H 6.776863 7.930188 8.081773 7.112761 5.802176 48 H 7.834090 8.936221 8.936435 7.821884 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508009 7.280131 7.282969 33 H 3.139217 3.621660 4.036802 4.063078 3.627598 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302253 8.319307 9.606205 10.030536 9.211748 37 H 8.342880 9.153829 10.523869 11.167557 10.521960 38 H 10.066862 10.649186 12.035364 12.863331 12.395627 39 H 8.171916 8.212959 9.498122 10.629523 10.606120 40 H 5.914426 6.148800 7.488486 8.494829 8.333470 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461930 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738553 5.443709 5.226123 47 H 4.009956 4.730029 5.643921 5.965032 5.411112 48 H 2.667390 3.193272 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133150 4.160087 0.000000 34 H 4.437306 4.951182 4.913305 0.000000 35 H 2.828817 7.122949 4.811886 3.496324 0.000000 36 H 7.851830 8.679531 8.565706 5.249570 5.203898 37 H 9.143901 8.289905 9.273574 5.652626 6.815310 38 H 11.048046 9.038307 10.897414 7.041293 8.943657 39 H 9.463331 7.351699 9.479864 5.038531 8.087412 40 H 7.142096 6.430519 7.563353 2.781895 5.629953 41 H 3.369128 5.308145 4.159716 3.167093 4.521331 42 H 3.390762 8.069718 4.830282 6.932728 6.061383 43 H 2.135737 8.075734 4.155196 6.558952 4.571773 44 H 2.797206 5.152399 2.705774 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549820 3.015034 46 H 4.249164 7.395448 6.230513 2.672555 3.062344 47 H 4.431903 8.581356 6.845221 3.908533 2.517635 48 H 3.069275 7.893230 5.738729 3.764921 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316982 0.000000 38 H 4.715536 2.459456 0.000000 39 H 6.298279 4.957898 4.302202 0.000000 40 H 4.757944 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819072 10.110474 7.368316 5.462775 42 H 11.093417 12.250855 13.935304 11.606013 9.513819 43 H 9.719744 11.166005 13.144035 11.567558 9.251556 44 H 6.045245 7.113558 9.073849 8.325060 6.127959 45 H 4.822891 5.519174 7.348685 6.698166 4.618189 46 H 5.815414 6.883756 8.458292 6.373338 4.036075 47 H 5.374411 6.967085 8.861965 7.529203 5.141348 48 H 6.704213 8.114517 9.926686 8.087052 5.700449 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399377 6.061010 4.768274 4.400704 47 H 4.899460 6.879769 5.990692 4.923653 4.818292 48 H 3.557226 5.138038 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2821537870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000007 0.000004 -0.000006 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1400 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1366 732. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 -0.000000975 -0.000000789 2 9 -0.000000004 -0.000000189 -0.000000148 3 9 0.000000955 0.000001269 0.000000541 4 8 0.000000228 0.000000325 0.000000154 5 7 -0.000000619 0.000000214 0.000000556 6 7 -0.000000718 0.000000385 0.000000657 7 7 -0.000000776 0.000000766 0.000001037 8 7 0.000000043 -0.000000327 -0.000000368 9 7 -0.000000274 -0.000000114 0.000000146 10 6 -0.000000797 0.000000607 0.000001041 11 6 -0.000000641 0.000000413 0.000000818 12 6 -0.000000412 -0.000000045 0.000000152 13 6 0.000000074 0.000000117 -0.000000016 14 6 0.000000299 -0.000000248 -0.000000355 15 6 0.000000781 -0.000000159 -0.000000542 16 6 -0.000000002 -0.000000493 -0.000000536 17 6 -0.000000183 -0.000000978 -0.000000733 18 6 -0.000000129 -0.000000660 -0.000000306 19 6 -0.000000317 -0.000000152 0.000000003 20 6 -0.000000110 -0.000000507 -0.000000426 21 6 -0.000000457 -0.000000747 -0.000000486 22 6 -0.000000515 -0.000000637 -0.000000234 23 6 -0.000000193 -0.000000300 -0.000000164 24 6 -0.000000015 -0.000000001 -0.000000118 25 6 0.000000026 -0.000000128 -0.000000064 26 6 0.000000309 0.000000326 0.000000078 27 6 0.000000503 0.000000714 0.000000304 28 6 0.000000694 0.000000902 0.000000388 29 6 0.000000666 0.000000755 0.000000276 30 6 0.000000401 0.000000375 0.000000105 31 6 0.000000301 0.000000113 0.000000002 32 1 -0.000000950 0.000000797 0.000001223 33 1 -0.000000559 0.000000409 0.000000710 34 1 0.000000178 0.000000156 0.000000063 35 1 0.000000175 -0.000000447 -0.000000462 36 1 -0.000000385 -0.000001235 -0.000000832 37 1 -0.000000658 -0.000001043 -0.000000503 38 1 -0.000000699 -0.000000866 -0.000000306 39 1 0.000000202 0.000000272 0.000000123 40 1 0.000000284 0.000000066 -0.000000095 41 1 0.000000593 0.000000830 0.000000357 42 1 0.000000792 0.000000931 0.000000340 43 1 0.000000349 0.000000248 0.000000006 44 1 -0.000000481 -0.000000233 0.000000105 45 1 -0.000000524 -0.000000228 0.000000086 46 1 0.000000845 0.000000079 -0.000000462 47 1 0.000000874 -0.000000373 -0.000000830 48 1 0.000000912 0.000000015 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000025 Search for a local minimum. Step number 260 out of a maximum of 270 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 260 DE= 3.18D-12 DEPred=-3.41D-12 R=-9.33D-01 Trust test=-9.33D-01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.10261316D-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= 2.47670431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001968 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 -0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.311118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687832 2 9 0 -2.023071 10.801317 2.789518 3 9 0 2.366672 9.389043 -0.064360 4 8 0 1.086726 8.436988 4.451641 5 7 0 1.114479 11.198073 5.101786 6 7 0 2.091505 10.926226 5.992992 7 7 0 2.730215 12.591035 4.598067 8 7 0 -0.482873 7.381294 6.490174 9 7 0 3.758082 4.204130 11.986497 10 6 0 3.034051 11.786222 5.648958 11 6 0 1.514404 12.187877 4.279501 12 6 0 -0.113709 10.439111 5.102065 13 6 0 -0.055711 9.197586 4.168441 14 6 0 -1.347736 8.334940 4.370523 15 6 0 -1.352045 7.106944 3.450614 16 6 0 -1.466694 7.890385 5.802420 17 6 0 -2.180351 7.281625 8.048478 18 6 0 -0.859632 7.036327 7.770414 19 6 0 2.978133 4.688872 11.273378 20 6 0 0.127337 6.443668 8.683992 21 6 0 -0.105096 6.381573 10.065752 22 6 0 0.823489 5.805724 10.917167 23 6 0 2.016632 5.283169 10.397750 24 6 0 2.264246 5.348914 9.020073 25 6 0 1.326481 5.924135 8.176605 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174309 9.306641 1.956443 28 6 0 1.280402 9.737403 0.642398 29 6 0 0.304992 10.513589 0.034951 30 6 0 -0.814914 10.866137 0.781479 31 6 0 -0.918332 10.434432 2.093905 32 1 0 3.973755 11.838076 6.181992 33 1 0 0.894729 12.578361 3.484235 34 1 0 0.938635 8.021949 5.322106 35 1 0 -2.212218 8.961763 4.133343 36 1 0 -2.730404 7.073618 8.954851 37 1 0 -1.012256 6.804107 10.485756 38 1 0 0.637279 5.764807 11.985025 39 1 0 3.188338 4.946657 8.618770 40 1 0 1.513955 5.969565 7.109697 41 1 0 1.956501 8.704822 2.401813 42 1 0 0.423440 10.832038 -0.994594 43 1 0 -1.610087 11.470841 0.359343 44 1 0 -0.937203 11.094420 4.812070 45 1 0 -0.271808 10.114797 6.132282 46 1 0 -0.462543 6.499243 3.630764 47 1 0 -2.238544 6.494192 3.634461 48 1 0 -1.357622 7.412365 2.401445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905127 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647765 4.245414 4.789461 0.000000 5 N 5.432464 3.917680 5.615126 2.836732 0.000000 6 N 5.892398 5.216089 6.255411 3.095424 1.350085 7 N 7.619866 5.391444 5.667728 4.469743 2.191958 8 N 2.556675 5.269120 7.423805 2.780961 4.364282 9 N 9.351799 12.709407 13.192517 9.045843 10.163814 10 C 7.179466 5.892445 6.231682 4.054998 2.080883 11 C 6.601105 4.081216 5.237266 3.779115 1.347518 12 C 4.085590 3.020716 5.826395 2.423343 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846398 15 C 3.718240 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253721 17 C 1.715735 6.330058 9.535973 4.994586 5.905715 18 C 2.544209 6.351226 8.793634 4.094436 5.323421 19 C 8.192200 11.590941 12.288605 8.010112 9.161411 20 C 3.984201 7.639253 9.498606 4.775619 6.034154 21 C 4.702319 8.726761 10.852359 6.096180 7.023318 22 C 6.076495 9.955779 11.653992 6.985404 7.936042 23 C 6.767349 10.230071 11.244398 6.794668 7.990445 24 C 6.296806 9.323605 9.942840 5.638557 7.133554 25 C 4.981338 8.001695 9.000061 4.499696 6.108509 26 C 5.261463 2.376907 3.625450 2.355150 3.032575 27 C 6.423565 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695448 29 C 7.833950 3.618052 2.350530 4.942726 5.176544 30 C 6.917097 2.344368 3.608288 4.794485 4.743184 31 C 5.596700 1.356071 4.067210 3.683607 3.709827 32 H 7.954271 6.967472 6.899086 4.785024 3.122805 33 H 6.805594 3.486268 4.993084 4.257195 2.137746 34 H 4.132657 4.786501 5.737792 0.975652 3.188609 35 H 2.838792 2.285958 6.226517 3.355552 4.123818 36 H 2.450924 7.239296 10.615439 6.058726 6.829375 37 H 4.426879 8.731067 11.375588 6.594131 7.267535 38 H 6.775035 10.816712 12.700928 8.005899 8.782202 39 H 7.122250 9.768112 9.788089 5.827877 7.466610 40 H 4.922787 7.383788 7.992938 3.651843 5.615032 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146329 43 H 7.354621 2.554323 4.508660 5.764023 5.476169 44 H 4.164290 2.314246 6.132167 3.359784 2.074627 45 H 3.481097 3.835662 6.773970 2.735911 2.038921 46 H 4.215619 4.653040 5.478079 2.613221 5.170097 47 H 3.470081 4.394507 6.577952 3.936960 5.960059 48 H 4.611223 3.475402 4.884447 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406668 0.000000 9 N 9.158938 11.224330 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908418 0.000000 11 C 2.204736 1.319930 5.655036 11.321311 2.084722 12 C 2.427757 3.601762 3.378369 10.062861 3.467303 13 C 3.305710 4.411514 2.978561 10.030036 4.294135 14 C 4.601689 5.898796 2.479990 10.056641 5.722394 15 C 5.736605 6.932297 3.173272 10.363446 6.779837 16 C 4.681178 6.415654 1.303872 8.895480 5.954645 17 C 5.979707 8.013041 2.306442 7.761698 7.296511 18 C 5.196128 7.335227 1.378391 6.864399 6.497910 19 C 8.220290 10.347242 6.488971 1.162684 9.055915 20 C 5.585048 7.826869 2.462587 5.394848 6.797301 21 C 6.485854 8.745970 3.731878 4.832666 7.653270 22 C 7.216295 9.466101 4.877220 3.510043 8.270851 23 C 7.159022 9.356838 5.091051 2.592507 8.116395 24 C 6.348186 8.498210 4.251779 3.513082 7.307253 25 C 5.511292 7.695710 2.870736 4.835946 6.608241 26 C 4.061638 4.396075 4.436533 11.371205 4.692271 27 C 4.445002 4.492913 5.196916 11.546146 4.820957 28 C 5.540763 5.088467 6.546516 12.862527 5.686703 29 C 6.233792 5.569517 7.218166 13.948927 6.370591 30 C 5.967475 5.487218 6.696535 13.814741 6.273232 31 C 4.950138 4.922769 5.370145 12.591620 5.485168 32 H 2.100013 2.149920 6.310262 9.592493 1.081600 33 H 3.233525 2.147043 6.159786 12.272530 3.144870 34 H 3.195938 4.960901 1.948206 8.181634 4.320573 35 H 5.083251 6.149408 3.323126 10.952241 6.148007 36 H 6.845875 8.901787 3.349730 7.715263 8.146564 37 H 6.841792 9.064187 4.071617 5.636331 8.036708 38 H 8.041112 10.273505 5.836194 3.489287 9.063537 39 H 6.622160 8.649418 4.892460 3.495360 7.458098 40 H 5.113617 7.185502 2.522719 5.651199 6.186917 41 H 4.224859 4.530432 4.941353 10.740954 4.604356 42 H 7.184544 6.300249 8.291610 14.951847 7.201565 43 H 6.762868 6.169266 7.455340 14.724572 7.046098 44 H 3.255140 3.966813 4.099970 10.999737 4.117017 45 H 2.502612 4.183026 2.764900 9.243800 3.735768 46 H 5.630405 6.945452 2.992433 9.638438 6.652174 47 H 6.629851 7.923925 3.467626 10.533775 7.737185 48 H 6.094499 6.953717 4.181371 11.328567 6.997411 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546667 1.566627 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969356 2.523794 1.504031 2.481515 17 C 7.206089 4.787701 4.820756 3.915363 4.675142 18 C 6.660404 4.388101 4.276860 3.672043 4.348348 19 C 10.358180 8.983866 8.944990 8.925041 9.262459 20 C 7.370172 5.371394 5.292236 4.935459 5.478754 21 C 8.355636 6.411076 6.535338 6.147799 6.770605 22 C 9.234060 7.494134 7.604145 7.346407 7.885146 23 C 9.239058 7.691969 7.643399 7.547168 7.933274 24 C 8.355041 6.849494 6.613079 6.601597 6.869287 25 C 7.379512 5.649067 5.356427 5.239244 5.559544 26 C 3.316251 2.517183 1.524913 2.537656 2.999822 27 C 3.716690 3.582795 2.533334 3.623906 3.667925 28 C 4.391822 4.724888 3.809145 4.772099 4.662099 29 C 4.720394 5.084929 4.352897 5.125935 5.100761 30 C 4.405551 4.397897 3.851229 4.424036 4.641586 31 C 3.710742 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623567 7.629428 33 H 1.081168 2.865433 3.577865 4.880653 5.914856 34 H 4.332839 2.645472 1.924003 2.496190 3.096277 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126066 5.746095 5.880046 4.951643 5.674294 37 H 8.595731 6.557803 6.822916 6.312850 7.049851 38 H 10.069771 8.353936 8.565231 8.278074 8.865377 39 H 8.606194 7.310115 6.956988 7.078420 7.210530 40 H 6.832087 5.163015 4.640577 4.613821 4.785026 41 H 3.981562 3.819017 2.722644 3.864015 3.820952 42 H 5.553789 6.132876 5.436723 6.177139 6.065357 43 H 5.064013 5.079076 4.700319 5.098261 5.354077 44 H 2.736724 1.091636 2.188440 2.824576 4.233867 45 H 3.304695 1.091569 2.178220 2.725675 4.171982 46 H 6.057205 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714995 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722972 3.030870 2.503319 3.718858 1.402549 22 C 5.979246 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208414 4.271926 1.429825 2.802349 24 C 5.543670 4.943057 3.763990 2.454114 2.424421 25 C 4.159894 3.762588 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314054 6.775111 27 C 4.875676 7.243433 6.564564 10.553808 7.385979 28 C 6.130566 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991059 8.560671 12.937359 9.560425 30 C 5.872799 8.217202 7.969608 12.752480 9.104711 31 C 4.530559 6.854913 6.616141 11.508981 7.774887 32 H 6.732520 7.881500 6.995820 8.833153 7.081989 33 H 5.738242 7.638314 7.222413 11.280752 8.078417 34 H 2.456343 4.208237 3.193654 7.119452 3.801507 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606813 2.938857 37 H 4.829094 2.744594 2.729525 4.584515 2.162162 38 H 6.867997 5.073084 4.649780 2.672766 3.408477 39 H 6.186007 5.882187 4.633842 2.675366 3.408082 40 H 3.779258 4.031217 2.684855 4.595676 2.150788 41 H 4.893435 7.143099 6.287794 9.791642 6.922747 42 H 7.643647 10.057948 9.637378 13.955934 10.631110 43 H 6.516695 8.774823 8.669029 13.644157 9.878810 44 H 3.395143 5.153364 5.022543 9.905020 6.144471 45 H 2.546482 3.916786 3.536381 8.150685 4.488623 46 H 2.767613 4.804079 4.193190 8.574686 5.087844 47 H 2.691683 4.484081 4.393338 9.424752 5.576532 48 H 3.436137 5.708148 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045136 9.089739 9.051076 7.944758 6.731761 27 C 8.715148 9.626738 9.389010 8.169850 7.082014 28 C 10.098555 11.010802 10.749378 9.508535 8.444372 29 C 10.856275 11.868255 11.733483 10.547273 9.401759 30 C 10.335032 11.446585 11.474313 10.382457 9.148598 31 C 8.979831 10.114783 10.203106 9.163138 7.898178 32 H 7.841814 8.290677 8.035531 7.286038 6.779471 33 H 9.094845 10.055952 10.113120 9.207931 8.153740 34 H 5.126635 6.019105 5.867295 4.751560 3.563624 35 H 6.803736 8.074427 8.405833 7.547949 6.172321 36 H 2.933474 4.253045 5.274658 5.284447 4.287808 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269440 9.066408 8.697490 7.426856 6.440293 42 H 11.933870 12.934989 12.771598 11.564894 10.440972 43 H 11.062550 12.226344 12.337341 11.291443 10.024917 44 H 7.106653 8.266956 8.584615 7.808163 6.570861 45 H 5.425583 6.531686 6.839284 6.122463 4.929040 46 H 6.445982 7.431455 7.308710 6.148438 4.918946 47 H 6.776857 7.930186 8.081781 7.112777 5.802193 48 H 7.834090 8.936222 8.936440 7.821893 6.540009 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668385 5.665716 6.508002 7.280124 7.282964 33 H 3.139221 3.621666 4.036809 4.063082 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100499 36 H 7.302255 8.319309 9.606206 10.030536 9.211749 37 H 8.342899 9.153848 10.523888 11.167575 10.521978 38 H 10.066875 10.649200 12.035378 12.863344 12.395639 39 H 8.171896 8.212940 9.498104 10.629505 10.606102 40 H 5.914402 6.148777 7.488465 8.494809 8.333450 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323267 3.655696 4.738551 5.443708 5.226122 47 H 4.009956 4.730029 5.643920 5.965031 5.411111 48 H 2.667390 3.193271 3.931821 4.240539 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528031 0.000000 33 H 3.133151 4.160086 0.000000 34 H 4.437306 4.951180 4.913307 0.000000 35 H 2.828817 7.122949 4.811885 3.496324 0.000000 36 H 7.851832 8.679548 8.565712 5.249573 5.203898 37 H 9.143919 8.289965 9.273613 5.652645 6.815317 38 H 11.048058 9.038355 10.897442 7.041307 8.943661 39 H 9.463312 7.351627 9.479821 5.038509 8.087406 40 H 7.142075 6.430449 7.563306 2.781862 5.629947 41 H 3.369128 5.308140 4.159724 3.167093 4.521331 42 H 3.390762 8.069711 4.830286 6.932729 6.061383 43 H 2.135737 8.075729 4.155195 6.558952 4.571773 44 H 2.797206 5.152399 2.705772 3.635792 2.575764 45 H 4.102273 4.582244 3.800277 2.549818 3.015035 46 H 4.249164 7.395447 6.230516 2.672559 3.062344 47 H 4.431903 8.581356 6.845223 3.908536 2.517635 48 H 3.069275 7.893228 5.738731 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316968 0.000000 38 H 4.715531 2.459455 0.000000 39 H 6.298287 4.957897 4.302202 0.000000 40 H 4.757953 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819092 10.110489 7.368296 5.462751 42 H 11.093418 12.250873 13.935317 11.605996 9.513800 43 H 9.719745 11.166022 13.144046 11.567540 9.251538 44 H 6.045251 7.113588 9.073867 8.325025 6.127921 45 H 4.822900 5.519209 7.348705 6.698127 4.618143 46 H 5.815411 6.883752 8.458291 6.373355 4.036097 47 H 5.374404 6.967071 8.861958 7.529226 5.141376 48 H 6.704209 8.114515 9.926686 8.087064 5.700462 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954098 2.525162 0.000000 44 H 4.460162 5.969719 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496666 6.399376 6.061009 4.768274 4.400704 47 H 4.899459 6.879768 5.990692 4.923653 4.818293 48 H 3.557226 5.138037 4.550290 4.421018 4.732999 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822699181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000012 -0.000007 0.000009 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1103 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3054 2482. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000000958 -0.000000719 2 9 -0.000000016 -0.000000202 -0.000000171 3 9 0.000000904 0.000001286 0.000000578 4 8 0.000000256 0.000000321 0.000000137 5 7 -0.000000625 0.000000180 0.000000519 6 7 -0.000000626 0.000000357 0.000000760 7 7 -0.000000837 0.000000609 0.000001142 8 7 0.000000130 -0.000000400 -0.000000243 9 7 -0.000000420 -0.000000019 0.000000022 10 6 -0.000000866 0.000000685 0.000000973 11 6 -0.000000517 0.000000551 0.000000752 12 6 -0.000000363 -0.000000110 0.000000178 13 6 0.000000161 0.000000080 0.000000070 14 6 0.000000290 -0.000000262 -0.000000422 15 6 0.000000772 -0.000000123 -0.000000556 16 6 0.000000174 -0.000000535 -0.000000338 17 6 -0.000000312 -0.000000978 -0.000000645 18 6 -0.000000133 -0.000000504 -0.000000779 19 6 -0.000000171 -0.000000243 0.000000086 20 6 -0.000000281 -0.000000485 -0.000000191 21 6 -0.000000389 -0.000000790 -0.000000240 22 6 -0.000000415 -0.000000651 -0.000000360 23 6 -0.000000398 -0.000000225 -0.000000024 24 6 0.000000087 -0.000000098 0.000000079 25 6 0.000000119 -0.000000160 -0.000000287 26 6 0.000000259 0.000000304 0.000000184 27 6 0.000000650 0.000000666 0.000000211 28 6 0.000000757 0.000000910 0.000000314 29 6 0.000000634 0.000000760 0.000000285 30 6 0.000000448 0.000000378 0.000000019 31 6 0.000000138 0.000000248 -0.000000010 32 1 -0.000000991 0.000000779 0.000001224 33 1 -0.000000625 0.000000421 0.000000631 34 1 0.000000115 0.000000174 0.000000058 35 1 0.000000124 -0.000000403 -0.000000497 36 1 -0.000000367 -0.000001238 -0.000000868 37 1 -0.000000594 -0.000001000 -0.000000555 38 1 -0.000000671 -0.000000811 -0.000000378 39 1 0.000000226 0.000000206 0.000000062 40 1 0.000000259 0.000000033 -0.000000164 41 1 0.000000611 0.000000816 0.000000388 42 1 0.000000787 0.000000922 0.000000362 43 1 0.000000351 0.000000236 0.000000015 44 1 -0.000000532 -0.000000177 0.000000063 45 1 -0.000000542 -0.000000263 0.000000130 46 1 0.000000899 0.000000052 -0.000000442 47 1 0.000000858 -0.000000368 -0.000000816 48 1 0.000000913 0.000000029 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000052 Search for a local minimum. Step number 261 out of a maximum of 270 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 261 DE= 1.64D-11 DEPred=-5.31D-12 R=-3.08D+00 Trust test=-3.08D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.68611481D-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= 2.47670428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004823 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 3.28720 0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 -0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 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2.61765 -0.00000 0.00000 0.00000 0.00000 2.61765 R36 2.05092 -0.00000 0.00000 0.00000 0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 -0.00000 -0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 0.00000 0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 0.00000 0.00000 1.78424 A8 1.96209 -0.00000 0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 -0.00000 0.00000 0.00000 0.00000 2.12066 A11 2.14994 -0.00000 0.00000 -0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 -0.00000 0.00000 -0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 0.00000 0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 0.00000 -0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 0.00000 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0.00000 0.00871 D84 -3.14029 -0.00000 0.00000 0.00000 0.00000 -3.14029 D85 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D86 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D87 -3.11480 0.00000 0.00000 0.00000 0.00000 -3.11479 D88 0.01685 0.00000 0.00000 0.00000 0.00000 0.01685 D89 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D90 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D91 0.00905 0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12942 D93 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D94 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D95 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D96 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D97 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D98 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13440 D99 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D100 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D101 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D102 0.01108 0.00000 0.00000 0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 0.00000 0.00000 0.00000 0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.993879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975979 6.687837 2 9 0 -2.023080 10.801298 2.789505 3 9 0 2.366692 9.389067 -0.064349 4 8 0 1.086732 8.437002 4.451648 5 7 0 1.114456 11.198086 5.101791 6 7 0 2.091475 10.926253 5.993011 7 7 0 2.730185 12.591060 4.598084 8 7 0 -0.482868 7.381282 6.490168 9 7 0 3.758069 4.204089 11.986486 10 6 0 3.034017 11.786256 5.648982 11 6 0 1.514382 12.187890 4.279506 12 6 0 -0.113725 10.439115 5.102062 13 6 0 -0.055711 9.197588 4.168441 14 6 0 -1.347729 8.334931 4.370518 15 6 0 -1.352020 7.106932 3.450613 16 6 0 -1.466688 7.890380 5.802417 17 6 0 -2.180338 7.281647 8.048484 18 6 0 -0.859623 7.036331 7.770412 19 6 0 2.978125 4.688839 11.273369 20 6 0 0.127342 6.443664 8.683988 21 6 0 -0.105053 6.381645 10.065758 22 6 0 0.823528 5.805787 10.917172 23 6 0 2.016628 5.283146 10.397742 24 6 0 2.264205 5.348816 9.020055 25 6 0 1.326446 5.924048 8.176589 26 6 0 0.056271 9.652059 2.717140 27 6 0 1.174319 9.306653 1.956448 28 6 0 1.280414 9.737415 0.642403 29 6 0 0.304999 10.513591 0.034951 30 6 0 -0.814914 10.866127 0.781473 31 6 0 -0.918334 10.434423 2.093899 32 1 0 3.973714 11.838121 6.182027 33 1 0 0.894712 12.578363 3.484230 34 1 0 0.938640 8.021956 5.322109 35 1 0 -2.212216 8.961745 4.133332 36 1 0 -2.730386 7.073649 8.954862 37 1 0 -1.012177 6.804250 10.485769 38 1 0 0.637349 5.764930 11.985037 39 1 0 3.188264 4.946492 8.618744 40 1 0 1.513889 5.969421 7.109672 41 1 0 1.956515 8.704843 2.401823 42 1 0 0.423449 10.832040 -0.994594 43 1 0 -1.610091 11.470822 0.359332 44 1 0 -0.937223 11.094417 4.812061 45 1 0 -0.271829 10.114801 6.132279 46 1 0 -0.462515 6.499239 3.630771 47 1 0 -2.238515 6.494173 3.634455 48 1 0 -1.357593 7.412350 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647759 4.245415 4.789462 0.000000 5 N 5.432433 3.917683 5.615127 2.836731 0.000000 6 N 5.892363 5.216093 6.255421 3.095429 1.350085 7 N 7.619834 5.391451 5.667731 4.469741 2.191958 8 N 2.556676 5.269123 7.423805 2.780963 4.364290 9 N 9.351796 12.709418 13.192519 9.045849 10.163843 10 C 7.179431 5.892451 6.231692 4.055000 2.080883 11 C 6.601076 4.081223 5.237262 3.779111 1.347518 12 C 4.085562 3.020717 5.826394 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718259 3.812575 5.602849 2.952739 5.054448 16 C 1.739513 4.226186 7.166575 2.939954 4.253716 17 C 1.715735 6.330050 9.535971 4.994579 5.905689 18 C 2.544208 6.351223 8.793631 4.094432 5.323414 19 C 8.192198 11.590951 12.288606 8.010117 9.161437 20 C 3.984200 7.639255 9.498604 4.775618 6.034157 21 C 4.702320 8.726741 10.852335 6.096153 7.023267 22 C 6.076496 9.955766 11.653971 6.985383 7.936005 23 C 6.767347 10.230079 11.244398 6.794671 7.990465 24 C 6.296803 9.323633 9.942863 5.638589 7.133630 25 C 4.981335 8.001722 9.000084 4.499732 6.108584 26 C 5.261456 2.376907 3.625450 2.355150 3.032577 27 C 6.423561 3.626473 2.347800 2.643858 3.670734 28 C 7.592376 4.081050 1.341955 4.029755 4.695449 29 C 7.833946 3.618052 2.350530 4.942726 5.176546 30 C 6.917090 2.344368 3.608288 4.794485 4.743187 31 C 5.596691 1.356071 4.067210 3.683607 3.709830 32 H 7.954235 6.967478 6.899101 4.785028 3.122805 33 H 6.805570 3.486275 4.993070 4.257187 2.137746 34 H 4.132650 4.786502 5.737791 0.975652 3.188613 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450926 7.239287 10.615438 6.058718 6.829345 37 H 4.426881 8.731024 11.375544 6.594082 7.267433 38 H 6.775037 10.816686 12.700893 8.005865 8.782135 39 H 7.122246 9.768156 9.788132 5.827931 7.466730 40 H 4.922780 7.383836 7.992986 3.651919 5.615165 41 H 6.564184 4.514709 2.591990 2.242776 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146332 43 H 7.354614 2.554323 4.508660 5.764024 5.476172 44 H 4.164262 2.314246 6.132165 3.359783 2.074628 45 H 3.481062 3.835661 6.773970 2.735913 2.038921 46 H 4.215636 4.653042 5.478086 2.613222 5.170097 47 H 3.470111 4.394506 6.577955 3.936961 5.960059 48 H 4.611240 3.475405 4.884448 3.350817 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409221 6.406675 0.000000 9 N 9.158973 11.224363 7.634765 0.000000 10 C 1.321493 1.358091 5.699111 9.908454 0.000000 11 C 2.204736 1.319930 5.655043 11.321341 2.084722 12 C 2.427756 3.601762 3.378379 10.062884 3.467303 13 C 3.305714 4.411515 2.978564 10.030044 4.294137 14 C 4.601690 5.898797 2.479988 10.056639 5.722395 15 C 5.736607 6.932298 3.173261 10.363428 6.779839 16 C 4.681173 6.415649 1.303872 8.895479 5.954640 17 C 5.979675 8.013012 2.306443 7.761695 7.296479 18 C 5.196117 7.335217 1.378391 6.864398 6.497898 19 C 8.220320 10.347270 6.488970 1.162683 9.055947 20 C 5.585050 7.826869 2.462587 5.394847 6.797301 21 C 6.485790 8.745906 3.731872 4.832666 7.653201 22 C 7.216248 9.466052 4.877215 3.510043 8.270797 23 C 7.159045 9.356859 5.091051 2.592507 8.116418 24 C 6.348279 8.498298 4.251784 3.513082 7.307351 25 C 5.511383 7.695793 2.870743 4.835946 6.608333 26 C 4.061645 4.396078 4.436534 11.371212 4.692277 27 C 4.445010 4.492915 5.196916 11.546151 4.820966 28 C 5.540772 5.088471 6.546516 12.862531 5.686713 29 C 6.233800 5.569524 7.218166 13.948932 6.370601 30 C 5.967482 5.487226 6.696536 13.814748 6.273241 31 C 4.950143 4.922776 5.370147 12.591628 5.485175 32 H 2.100013 2.149920 6.310269 9.592534 1.081600 33 H 3.233526 2.147043 6.159792 12.272557 3.144871 34 H 3.195947 4.960903 1.948207 8.181639 4.320579 35 H 5.083252 6.149411 3.323128 10.952243 6.148009 36 H 6.845836 8.901752 3.349730 7.715256 8.146523 37 H 6.841670 9.064065 4.071604 5.636332 8.036577 38 H 8.041028 10.273417 5.836187 3.489287 9.063441 39 H 6.622308 8.649564 4.892469 3.495359 7.458259 40 H 5.113778 7.185649 2.522733 5.651199 6.187081 41 H 4.224867 4.530431 4.941353 10.740957 4.604362 42 H 7.184553 6.300256 8.291610 14.951852 7.201576 43 H 6.762875 6.169275 7.455341 14.724581 7.046108 44 H 3.255139 3.966814 4.099981 10.999762 4.117016 45 H 2.502609 4.183026 2.764913 9.243827 3.735766 46 H 5.630408 6.945453 2.992418 9.638414 6.652177 47 H 6.629852 7.923926 3.467615 10.533753 7.737186 48 H 6.094501 6.953719 4.181361 11.328548 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969352 2.523792 1.504031 2.481516 17 C 7.206065 4.787681 4.820747 3.915364 4.675153 18 C 6.660397 4.388096 4.276857 3.672041 4.348345 19 C 10.358206 8.983887 8.944997 8.925040 9.262442 20 C 7.370174 5.371399 5.292237 4.935458 5.478745 21 C 8.355583 6.411038 6.535313 6.147790 6.770607 22 C 9.234020 7.494109 7.604127 7.346400 7.885143 23 C 9.239078 7.691986 7.643405 7.547166 7.933258 24 C 8.355117 6.849552 6.613110 6.601601 6.869261 25 C 7.379586 5.649127 5.356461 5.239250 5.559518 26 C 3.316250 2.517183 1.524913 2.537657 2.999823 27 C 3.716687 3.582794 2.533334 3.623908 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720396 5.084928 4.352898 5.125936 5.100764 30 C 4.405555 4.397897 3.851229 4.424036 4.641588 31 C 3.710745 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221418 6.623569 7.629432 33 H 1.081168 2.865434 3.577861 4.880652 5.914854 34 H 4.332840 2.645477 1.924004 2.496188 3.096270 35 H 4.931218 2.743123 2.169647 1.093842 2.155545 36 H 8.126037 5.746072 5.880037 4.951644 5.674307 37 H 8.595626 6.557725 6.822868 6.312833 7.049860 38 H 10.069698 8.353889 8.565200 8.278064 8.865380 39 H 8.606317 7.310204 6.957038 7.078429 7.210496 40 H 6.832218 5.163118 4.640641 4.613833 4.784985 41 H 3.981556 3.819016 2.722644 3.864017 3.820954 42 H 5.553791 6.132875 5.436723 6.177139 6.065359 43 H 5.064018 5.079077 4.700319 5.098261 5.354079 44 H 2.736726 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725674 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371784 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030875 2.503319 3.718858 1.402549 22 C 5.979242 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762581 2.486172 3.720730 1.401893 26 C 3.865469 6.248560 5.763372 10.314060 6.775111 27 C 4.875677 7.243430 6.564561 10.553811 7.385977 28 C 6.130567 8.535668 7.917331 11.890659 8.766154 29 C 6.579041 8.991055 8.560668 12.937363 9.560424 30 C 5.872798 8.217197 7.969605 12.752487 9.104712 31 C 4.530558 6.854906 6.616138 11.508988 7.774887 32 H 6.732514 7.881464 6.995806 8.833187 7.081988 33 H 5.738239 7.638295 7.222407 11.280775 8.078420 34 H 2.456341 4.208230 3.193649 7.119457 3.801505 35 H 2.118839 4.260535 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829083 2.744606 2.729523 4.584516 2.162161 38 H 6.867992 5.073090 4.649780 2.672765 3.408477 39 H 6.186013 5.882179 4.633841 2.675365 3.408082 40 H 3.779265 4.031205 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287791 9.791644 6.922745 42 H 7.643646 10.057944 9.637376 13.955937 10.631108 43 H 6.516694 8.774818 8.669026 13.644164 9.878810 44 H 3.395142 5.153346 5.022541 9.905043 6.144478 45 H 2.546477 3.916760 3.536376 8.150709 4.488630 46 H 2.767613 4.804088 4.193184 8.574663 5.087831 47 H 2.691686 4.484100 4.393339 9.424732 5.576524 48 H 3.436137 5.708158 5.405109 10.243390 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045112 9.089720 9.051080 7.944785 6.731790 27 C 8.715123 9.626717 9.389012 8.169876 7.082041 28 C 10.098531 11.010782 10.749380 9.508559 8.444397 29 C 10.856253 11.868236 11.733485 10.547298 9.401783 30 C 10.335010 11.446568 11.474317 10.382482 9.148623 31 C 8.979810 10.114767 10.203111 9.163166 7.898205 32 H 7.841737 8.290617 8.035555 7.286145 6.779570 33 H 9.094798 10.055918 10.113137 9.207998 8.153805 34 H 5.126610 6.019085 5.867299 4.751590 3.563660 35 H 6.803729 8.074422 8.405834 7.547957 6.172330 36 H 2.933485 4.253050 5.274651 5.284434 4.287794 37 H 1.085300 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269414 9.066386 8.697491 7.426883 6.440320 42 H 11.933847 12.934970 12.771600 11.564918 10.440995 43 H 11.062530 12.226328 12.337346 11.291468 10.024942 44 H 7.106620 8.266936 8.584634 7.808219 6.570917 45 H 5.425544 6.531662 6.839305 6.122526 4.929107 46 H 6.445981 7.431448 7.308689 6.148403 4.918911 47 H 6.776872 7.930192 8.081763 7.112737 5.802152 48 H 7.834089 8.936217 8.936424 7.821868 6.539986 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668393 5.665727 6.508015 7.280137 7.282975 33 H 3.139215 3.621655 4.036798 4.063075 3.627599 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342853 9.153802 10.523843 11.167531 10.521935 38 H 10.066844 10.649166 12.035344 12.863312 12.395610 39 H 8.171944 8.212987 9.498149 10.629548 10.606146 40 H 5.914458 6.148833 7.488515 8.494856 8.333497 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323271 3.655702 4.738558 5.443714 5.226127 47 H 4.009957 4.730031 5.643922 5.965033 5.411112 48 H 2.667390 3.193272 3.931823 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528039 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951187 4.913306 0.000000 35 H 2.828816 7.122950 4.811888 3.496324 0.000000 36 H 7.851825 8.679503 8.565689 5.249565 5.203899 37 H 9.143875 8.289823 9.273519 5.652599 6.815301 38 H 11.048029 9.038247 10.897377 7.041276 8.943653 39 H 9.463358 7.351807 9.479930 5.038560 8.087419 40 H 7.142125 6.430623 7.563421 2.781941 5.629961 41 H 3.369128 5.308151 4.159710 3.167092 4.521332 42 H 3.390762 8.069725 4.830279 6.932728 6.061382 43 H 2.135737 8.075739 4.155198 6.558952 4.571772 44 H 2.797205 5.152398 2.705775 3.635797 2.575766 45 H 4.102273 4.582242 3.800279 2.549825 3.015034 46 H 4.249168 7.395451 6.230513 2.672550 3.062344 47 H 4.431903 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893232 5.738728 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.715543 2.459457 0.000000 39 H 6.298269 4.957898 4.302202 0.000000 40 H 4.757932 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819046 10.110454 7.368345 5.462810 42 H 11.093415 12.250830 13.935285 11.606038 9.513845 43 H 9.719739 11.165980 13.144018 11.567583 9.251582 44 H 6.045230 7.113516 9.073824 8.325109 6.128013 45 H 4.822871 5.519125 7.348657 6.698221 4.618253 46 H 5.815422 6.883760 8.458290 6.373310 4.036042 47 H 5.374427 6.967105 8.861976 7.529169 5.141307 48 H 6.704222 8.114519 9.926685 8.087033 5.700428 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460160 5.969716 4.518985 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496671 6.399382 6.061014 4.768275 4.400703 47 H 4.899462 6.879770 5.990691 4.923653 4.818291 48 H 3.557225 5.138040 4.550293 4.421019 4.732997 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820207775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000026 0.000017 -0.000023 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3168 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2989 2786. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000100 -0.000000996 -0.000000755 2 9 0.000000013 -0.000000194 -0.000000177 3 9 0.000000972 0.000001258 0.000000537 4 8 0.000000233 0.000000333 0.000000147 5 7 -0.000000581 0.000000301 0.000000594 6 7 -0.000000718 0.000000273 0.000000741 7 7 -0.000000822 0.000000692 0.000001092 8 7 -0.000000005 -0.000000282 -0.000000432 9 7 -0.000000225 -0.000000134 0.000000187 10 6 -0.000000841 0.000000700 0.000000941 11 6 -0.000000667 0.000000422 0.000000701 12 6 -0.000000341 0.000000016 0.000000166 13 6 -0.000000019 -0.000000037 -0.000000013 14 6 0.000000304 -0.000000170 -0.000000413 15 6 0.000000709 -0.000000134 -0.000000566 16 6 0.000000133 -0.000000467 -0.000000562 17 6 -0.000000188 -0.000000989 -0.000000725 18 6 -0.000000125 -0.000000697 -0.000000187 19 6 -0.000000361 -0.000000130 -0.000000036 20 6 -0.000000111 -0.000000513 -0.000000424 21 6 -0.000000489 -0.000000730 -0.000000517 22 6 -0.000000588 -0.000000632 -0.000000222 23 6 -0.000000104 -0.000000348 -0.000000145 24 6 0.000000022 0.000000014 -0.000000113 25 6 -0.000000024 -0.000000083 -0.000000101 26 6 0.000000340 0.000000335 0.000000042 27 6 0.000000485 0.000000706 0.000000340 28 6 0.000000684 0.000000925 0.000000362 29 6 0.000000679 0.000000738 0.000000282 30 6 0.000000378 0.000000378 0.000000148 31 6 0.000000286 0.000000143 -0.000000032 32 1 -0.000000958 0.000000764 0.000001239 33 1 -0.000000544 0.000000412 0.000000732 34 1 0.000000171 0.000000150 0.000000052 35 1 0.000000216 -0.000000449 -0.000000444 36 1 -0.000000389 -0.000001222 -0.000000852 37 1 -0.000000650 -0.000001072 -0.000000504 38 1 -0.000000709 -0.000000864 -0.000000272 39 1 0.000000204 0.000000273 0.000000105 40 1 0.000000296 0.000000061 -0.000000074 41 1 0.000000587 0.000000823 0.000000358 42 1 0.000000792 0.000000934 0.000000328 43 1 0.000000355 0.000000246 0.000000006 44 1 -0.000000485 -0.000000236 0.000000122 45 1 -0.000000525 -0.000000229 0.000000099 46 1 0.000000894 0.000000059 -0.000000446 47 1 0.000000903 -0.000000360 -0.000000826 48 1 0.000000912 0.000000013 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000041 Search for a local minimum. Step number 262 out of a maximum of 270 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 262 DE= 6.82D-12 DEPred=-2.99D-11 R=-2.28D-01 Trust test=-2.28D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.83406076D-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= 2.47670436D-03 Quartic linear search produced a step of -0.60716. Iteration 1 RMS(Cart)= 0.00002942 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 -0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 -0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 -0.00000 0.00000 2.64823 R6 1.84372 0.00000 -0.00000 0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 -0.00000 0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 -0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 -0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 -0.00000 -0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 -0.00000 0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 -0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 -0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 -0.00000 0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 -0.00000 0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 0.00000 -0.00000 2.77730 R32 2.70198 0.00000 -0.00000 0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R35 2.61765 0.00000 -0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 -0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 -0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 0.00000 -0.00000 0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 -0.00000 0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 -0.00000 0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R47 2.62045 -0.00000 -0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R50 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 -0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 0.00000 0.00000 0.00000 0.00000 1.91340 A4 2.10557 -0.00000 0.00000 -0.00000 0.00000 2.10557 A5 2.26363 -0.00000 -0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 -0.00000 -0.00000 -0.00000 -0.00000 1.78572 A7 1.78424 -0.00000 -0.00000 0.00000 -0.00000 1.78424 A8 1.96209 0.00000 0.00000 -0.00000 0.00000 1.96209 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.12066 -0.00000 -0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 -0.00000 0.00000 2.14605 A14 2.20826 -0.00000 -0.00000 0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 -0.00000 0.00000 0.00000 1.96925 A16 1.90298 0.00000 -0.00000 -0.00000 -0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 -0.00000 -0.00000 1.92628 A19 1.91236 0.00000 -0.00000 0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 -0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 -0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 -0.00000 0.00000 -0.00000 1.92559 A23 1.86944 0.00000 -0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 0.00000 0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 -0.00000 0.00000 1.92921 A29 1.88418 0.00000 -0.00000 -0.00000 -0.00000 1.88418 A30 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A31 1.90330 0.00000 -0.00000 0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 -0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 -0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 0.00000 0.00000 -0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 -0.00000 0.00000 0.00000 1.89018 A39 1.98138 -0.00000 -0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 -0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A43 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 -0.00000 -0.00000 0.00000 -0.00000 1.98961 A46 2.08831 0.00000 -0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 -0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 0.00000 0.00000 -0.00000 0.00000 2.09312 A50 2.07363 0.00000 -0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 0.00000 0.00000 -0.00000 0.00000 2.09733 A53 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 0.00000 -0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 -0.00000 2.09052 A57 2.09464 0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 0.00000 0.00000 -0.00000 0.00000 2.09758 A59 2.09096 -0.00000 -0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 -0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 0.00000 0.00000 -0.00000 0.00000 2.10854 A64 2.08120 -0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A67 2.14175 0.00000 -0.00000 0.00000 0.00000 2.14175 A68 2.04254 0.00000 0.00000 -0.00000 0.00000 2.04254 A69 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A70 2.08525 -0.00000 0.00000 -0.00000 0.00000 2.08525 A71 2.10260 -0.00000 -0.00000 0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 -0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 -0.00000 -0.00000 0.00000 -0.00000 2.06347 A76 2.09850 0.00000 0.00000 -0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 -0.00000 2.12121 A78 2.08220 -0.00000 -0.00000 0.00000 -0.00000 2.08220 A79 2.12070 0.00000 -0.00000 0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 0.00000 2.08028 A81 2.08423 -0.00000 -0.00000 0.00000 -0.00000 2.08423 A82 2.05153 -0.00000 0.00000 0.00000 0.00000 2.05153 A83 2.14743 0.00000 0.00000 -0.00000 0.00000 2.14743 A84 3.14013 0.00000 -0.00000 -0.00000 -0.00000 3.14013 A85 3.14377 -0.00000 -0.00000 -0.00000 -0.00000 3.14377 D1 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D2 3.11734 -0.00000 -0.00000 0.00000 -0.00000 3.11733 D3 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D4 -3.10947 0.00000 -0.00000 -0.00000 -0.00000 -3.10947 D5 1.23066 0.00000 -0.00000 -0.00000 -0.00001 1.23065 D6 -0.87694 -0.00000 -0.00001 0.00000 -0.00001 -0.87694 D7 -2.97332 0.00000 -0.00001 -0.00000 -0.00001 -2.97333 D8 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D9 3.11117 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.910551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961556 7.975968 6.687835 2 9 0 -2.023075 10.801309 2.789511 3 9 0 2.366682 9.389053 -0.064354 4 8 0 1.086727 8.436992 4.451644 5 7 0 1.114469 11.198078 5.101788 6 7 0 2.091492 10.926237 5.993000 7 7 0 2.730202 12.591045 4.598074 8 7 0 -0.482872 7.381289 6.490172 9 7 0 3.758078 4.204114 11.986492 10 6 0 3.034036 11.786235 5.648968 11 6 0 1.514395 12.187882 4.279503 12 6 0 -0.113716 10.439112 5.102063 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347734 8.334937 4.370522 15 6 0 -1.352037 7.106939 3.450614 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180346 7.281635 8.048481 18 6 0 -0.859628 7.036329 7.770414 19 6 0 2.978131 4.688859 11.273373 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105079 6.381600 10.065755 22 6 0 0.823504 5.805748 10.917169 23 6 0 2.016631 5.283160 10.397746 24 6 0 2.264230 5.348876 9.020066 25 6 0 1.326468 5.924102 8.176598 26 6 0 0.056269 9.652057 2.717140 27 6 0 1.174314 9.306645 1.956446 28 6 0 1.280408 9.737407 0.642401 29 6 0 0.304997 10.513589 0.034951 30 6 0 -0.814913 10.866132 0.781476 31 6 0 -0.918333 10.434428 2.093902 32 1 0 3.973738 11.838094 6.182007 33 1 0 0.894721 12.578361 3.484233 34 1 0 0.938636 8.021951 5.322108 35 1 0 -2.212217 8.961757 4.133339 36 1 0 -2.730396 7.073633 8.954857 37 1 0 -1.012225 6.804162 10.485762 38 1 0 0.637308 5.764854 11.985030 39 1 0 3.188309 4.946593 8.618759 40 1 0 1.513929 5.969510 7.109687 41 1 0 1.956507 8.704830 2.401818 42 1 0 0.423446 10.832039 -0.994593 43 1 0 -1.610087 11.470832 0.359338 44 1 0 -0.937212 11.094418 4.812066 45 1 0 -0.271817 10.114799 6.132280 46 1 0 -0.462534 6.499242 3.630766 47 1 0 -2.238534 6.494185 3.634459 48 1 0 -1.357614 7.412359 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905122 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647762 4.245415 4.789461 0.000000 5 N 5.432451 3.917682 5.615125 2.836732 0.000000 6 N 5.892383 5.216091 6.255413 3.095427 1.350085 7 N 7.619852 5.391447 5.667727 4.469743 2.191957 8 N 2.556675 5.269122 7.423805 2.780961 4.364285 9 N 9.351798 12.709412 13.192515 9.045845 10.163825 10 C 7.179451 5.892448 6.231684 4.055000 2.080882 11 C 6.601093 4.081219 5.237263 3.779114 1.347518 12 C 4.085578 3.020717 5.826394 2.423344 1.443769 13 C 4.035298 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437950 3.846397 15 C 3.718248 3.812573 5.602849 2.952740 5.054448 16 C 1.739513 4.226188 7.166575 2.939954 4.253719 17 C 1.715735 6.330055 9.535972 4.994582 5.905703 18 C 2.544208 6.351225 8.793632 4.094434 5.323418 19 C 8.192199 11.590945 12.288603 8.010113 9.161421 20 C 3.984201 7.639254 9.498604 4.775618 6.034155 21 C 4.702319 8.726754 10.852349 6.096169 7.023298 22 C 6.076496 9.955775 11.653983 6.985395 7.936028 23 C 6.767348 10.230075 11.244396 6.794668 7.990452 24 C 6.296805 9.323616 9.942847 5.638568 7.133583 25 C 4.981337 8.001705 9.000068 4.499709 6.108537 26 C 5.261460 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670732 28 C 7.592378 4.081050 1.341955 4.029755 4.695448 29 C 7.833949 3.618052 2.350530 4.942726 5.176544 30 C 6.917095 2.344368 3.608288 4.794485 4.743185 31 C 5.596696 1.356071 4.067210 3.683607 3.709828 32 H 7.954256 6.967475 6.899090 4.785026 3.122804 33 H 6.805584 3.486271 4.993077 4.257193 2.137746 34 H 4.132653 4.786502 5.737791 0.975652 3.188611 35 H 2.838791 2.285957 6.226519 3.355553 4.123818 36 H 2.450925 7.239292 10.615439 6.058722 6.829362 37 H 4.426880 8.731052 11.375571 6.594112 7.267496 38 H 6.775036 10.816703 12.700913 8.005885 8.782176 39 H 7.122248 9.768129 9.788103 5.827896 7.466656 40 H 4.922784 7.383806 7.992955 3.651871 5.615083 41 H 6.564185 4.514709 2.591989 2.242775 3.770298 42 H 8.867643 4.506202 2.593014 5.986459 6.146329 43 H 7.354619 2.554323 4.508660 5.764023 5.476170 44 H 4.164278 2.314247 6.132166 3.359784 2.074627 45 H 3.481082 3.835662 6.773969 2.735912 2.038921 46 H 4.215626 4.653039 5.478082 2.613222 5.170097 47 H 3.470094 4.394505 6.577955 3.936961 5.960059 48 H 4.611230 3.475401 4.884450 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409216 6.406671 0.000000 9 N 9.158952 11.224342 7.634765 0.000000 10 C 1.321493 1.358091 5.699107 9.908431 0.000000 11 C 2.204736 1.319930 5.655039 11.321323 2.084722 12 C 2.427756 3.601762 3.378373 10.062870 3.467303 13 C 3.305712 4.411515 2.978562 10.030038 4.294136 14 C 4.601690 5.898797 2.479989 10.056640 5.722394 15 C 5.736607 6.932298 3.173268 10.363440 6.779839 16 C 4.681176 6.415652 1.303872 8.895480 5.954643 17 C 5.979693 8.013028 2.306442 7.761697 7.296497 18 C 5.196123 7.335222 1.378391 6.864399 6.497905 19 C 8.220302 10.347253 6.488971 1.162684 9.055927 20 C 5.585048 7.826868 2.462587 5.394847 6.797300 21 C 6.485829 8.745945 3.731876 4.832666 7.653243 22 C 7.216276 9.466082 4.877218 3.510043 8.270830 23 C 7.159031 9.356846 5.091051 2.592507 8.116404 24 C 6.348222 8.498244 4.251780 3.513082 7.307291 25 C 5.511327 7.695741 2.870739 4.835946 6.608276 26 C 4.061641 4.396076 4.436533 11.371207 4.692273 27 C 4.445004 4.492913 5.196916 11.546146 4.820960 28 C 5.540765 5.088467 6.546516 12.862526 5.686705 29 C 6.233794 5.569518 7.218166 13.948927 6.370594 30 C 5.967477 5.487220 6.696535 13.814742 6.273235 31 C 4.950140 4.922772 5.370146 12.591623 5.485171 32 H 2.100013 2.149920 6.310265 9.592508 1.081600 33 H 3.233526 2.147043 6.159788 12.272540 3.144870 34 H 3.195943 4.960902 1.948206 8.181635 4.320576 35 H 5.083251 6.149409 3.323127 10.952242 6.148007 36 H 6.845858 8.901771 3.349730 7.715261 8.146546 37 H 6.841745 9.064140 4.071613 5.636331 8.036657 38 H 8.041079 10.273471 5.836191 3.489287 9.063499 39 H 6.622217 8.649474 4.892463 3.495360 7.458161 40 H 5.113679 7.185558 2.522724 5.651199 6.186980 41 H 4.224861 4.530431 4.941353 10.740953 4.604357 42 H 7.184547 6.300250 8.291610 14.951847 7.201568 43 H 6.762871 6.169269 7.455341 14.724575 7.046102 44 H 3.255140 3.966813 4.099975 10.999747 4.117016 45 H 2.502611 4.183026 2.764906 9.243811 3.735767 46 H 5.630407 6.945453 2.992428 9.638430 6.652176 47 H 6.629852 7.923926 3.467622 10.533766 7.737186 48 H 6.094501 6.953719 4.181368 11.328561 6.997413 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379266 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969354 2.523793 1.504031 2.481516 17 C 7.206078 4.787692 4.820752 3.915364 4.675147 18 C 6.660401 4.388099 4.276858 3.672042 4.348347 19 C 10.358190 8.983874 8.944992 8.925041 9.262453 20 C 7.370173 5.371396 5.292236 4.935459 5.478751 21 C 8.355616 6.411061 6.535329 6.147796 6.770606 22 C 9.234044 7.494124 7.604138 7.346405 7.885146 23 C 9.239066 7.691975 7.643401 7.547167 7.933268 24 C 8.355070 6.849516 6.613090 6.601598 6.869277 25 C 7.379540 5.649090 5.356439 5.239246 5.559535 26 C 3.316250 2.517183 1.524913 2.537657 2.999822 27 C 3.716688 3.582794 2.533334 3.623907 3.667928 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720394 5.084928 4.352898 5.125936 5.100762 30 C 4.405552 4.397897 3.851229 4.424036 4.641587 31 C 3.710743 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623568 7.629431 33 H 1.081168 2.865434 3.577863 4.880652 5.914855 34 H 4.332840 2.645474 1.924004 2.496189 3.096275 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126053 5.746084 5.880042 4.951644 5.674300 37 H 8.595691 6.557773 6.822898 6.312844 7.049855 38 H 10.069742 8.353918 8.565219 8.278070 8.865379 39 H 8.606241 7.310149 6.957006 7.078423 7.210518 40 H 6.832137 5.163054 4.640601 4.613826 4.785011 41 H 3.981559 3.819016 2.722644 3.864017 3.820955 42 H 5.553789 6.132875 5.436723 6.177140 6.065358 43 H 5.064014 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824576 4.233866 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057205 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613040 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232171 0.000000 21 C 4.722970 3.030872 2.503319 3.718858 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943055 3.763990 2.454113 2.424421 25 C 4.159896 3.762586 2.486172 3.720730 1.401893 26 C 3.865469 6.248563 5.763373 10.314056 6.775110 27 C 4.875677 7.243432 6.564562 10.553807 7.385977 28 C 6.130567 8.535670 7.917332 11.890655 8.766154 29 C 6.579041 8.991058 8.560670 12.937359 9.560424 30 C 5.872799 8.217201 7.969607 12.752482 9.104711 31 C 4.530559 6.854910 6.616140 11.508983 7.774887 32 H 6.732517 7.881484 6.995814 8.833166 7.081988 33 H 5.738241 7.638305 7.222410 11.280761 8.078418 34 H 2.456341 4.208233 3.193651 7.119453 3.801505 35 H 2.118839 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214513 6.606811 2.938856 37 H 4.829090 2.744599 2.729524 4.584515 2.162161 38 H 6.867995 5.073087 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633842 2.675366 3.408082 40 H 3.779260 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143097 6.287792 9.791641 6.922745 42 H 7.643647 10.057947 9.637377 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395142 5.153356 5.022542 9.905029 6.144474 45 H 2.546480 3.916774 3.536379 8.150695 4.488626 46 H 2.767614 4.804084 4.193189 8.574678 5.087840 47 H 2.691684 4.484089 4.393339 9.424745 5.576529 48 H 3.436137 5.708153 5.405111 10.243401 6.527928 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045126 9.089731 9.051077 7.944767 6.731771 27 C 8.715138 9.626729 9.389009 8.169858 7.082023 28 C 10.098545 11.010793 10.749377 9.508542 8.444380 29 C 10.856266 11.868247 11.733483 10.547281 9.401767 30 C 10.335024 11.446579 11.474314 10.382466 9.148607 31 C 8.979823 10.114777 10.203108 9.163148 7.898188 32 H 7.841784 8.290654 8.035540 7.286079 6.779509 33 H 9.094827 10.055939 10.113126 9.207956 8.153764 34 H 5.126625 6.019097 5.867296 4.751571 3.563636 35 H 6.803734 8.074425 8.405833 7.547952 6.172324 36 H 2.933478 4.253047 5.274655 5.284443 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269429 9.066398 8.697489 7.426865 6.440302 42 H 11.933861 12.934981 12.771597 11.564902 10.440979 43 H 11.062543 12.226338 12.337343 11.291452 10.024926 44 H 7.106641 8.266948 8.584622 7.808185 6.570882 45 H 5.425568 6.531677 6.839293 6.122488 4.929066 46 H 6.445983 7.431453 7.308703 6.148425 4.918933 47 H 6.776863 7.930188 8.081774 7.112762 5.802178 48 H 7.834090 8.936221 8.936435 7.821884 6.540001 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665719 6.508006 7.280128 7.282967 33 H 3.139218 3.621661 4.036803 4.063078 3.627599 34 H 3.197135 3.610216 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100499 36 H 7.302252 8.319307 9.606205 10.030535 9.211747 37 H 8.342881 9.153830 10.523870 11.167559 10.521962 38 H 10.066863 10.649186 12.035364 12.863331 12.395628 39 H 8.171913 8.212956 9.498119 10.629520 10.606117 40 H 5.914423 6.148797 7.488483 8.494826 8.333467 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323268 3.655699 4.738554 5.443710 5.226122 47 H 4.009957 4.730031 5.643923 5.965033 5.411112 48 H 2.667391 3.193274 3.931824 4.240541 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951183 4.913307 0.000000 35 H 2.828817 7.122949 4.811885 3.496324 0.000000 36 H 7.851829 8.679528 8.565702 5.249569 5.203898 37 H 9.143903 8.289910 9.273577 5.652627 6.815311 38 H 11.048047 9.038312 10.897417 7.041294 8.943658 39 H 9.463329 7.351697 9.479862 5.038528 8.087411 40 H 7.142093 6.430516 7.563350 2.781891 5.629952 41 H 3.369128 5.308143 4.159718 3.167093 4.521332 42 H 3.390762 8.069715 4.830282 6.932728 6.061384 43 H 2.135737 8.075732 4.155196 6.558952 4.571773 44 H 2.797206 5.152399 2.705773 3.635794 2.575763 45 H 4.102273 4.582243 3.800278 2.549821 3.015033 46 H 4.249164 7.395450 6.230514 2.672556 3.062344 47 H 4.431903 8.581357 6.845222 3.908534 2.517635 48 H 3.069275 7.893231 5.738730 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.715536 2.459456 0.000000 39 H 6.298280 4.957898 4.302202 0.000000 40 H 4.757945 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819073 10.110474 7.368312 5.462772 42 H 11.093417 12.250857 13.935304 11.606010 9.513816 43 H 9.719743 11.166007 13.144036 11.567555 9.251554 44 H 6.045241 7.113561 9.073851 8.325058 6.127956 45 H 4.822887 5.519177 7.348687 6.698164 4.618185 46 H 5.815417 6.883756 8.458292 6.373339 4.036077 47 H 5.374414 6.967085 8.861965 7.529204 5.141350 48 H 6.704215 8.114517 9.926686 8.087053 5.700450 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496669 6.399378 6.061009 4.768274 4.400704 47 H 4.899462 6.879770 5.990692 4.923652 4.818292 48 H 3.557229 5.138039 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822053532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000010 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000015 -0.000010 0.000014 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2583. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2446 2231. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2583. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2125 322. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 -0.000000943 -0.000000817 2 9 0.000000042 -0.000000212 -0.000000193 3 9 0.000000982 0.000001262 0.000000519 4 8 0.000000214 0.000000341 0.000000173 5 7 -0.000000525 0.000000292 0.000000507 6 7 -0.000000729 0.000000367 0.000000689 7 7 -0.000000822 0.000000768 0.000001010 8 7 0.000000001 -0.000000302 -0.000000380 9 7 -0.000000296 -0.000000099 0.000000123 10 6 -0.000000810 0.000000567 0.000001102 11 6 -0.000000738 0.000000392 0.000000759 12 6 -0.000000418 -0.000000043 0.000000180 13 6 0.000000084 0.000000099 -0.000000040 14 6 0.000000243 -0.000000238 -0.000000316 15 6 0.000000765 -0.000000127 -0.000000560 16 6 0.000000030 -0.000000454 -0.000000541 17 6 -0.000000220 -0.000001005 -0.000000729 18 6 -0.000000080 -0.000000666 -0.000000299 19 6 -0.000000143 -0.000000263 0.000000159 20 6 -0.000000126 -0.000000516 -0.000000419 21 6 -0.000000465 -0.000000674 -0.000000476 22 6 -0.000000591 -0.000000599 -0.000000195 23 6 -0.000000267 -0.000000262 -0.000000210 24 6 0.000000001 -0.000000003 -0.000000228 25 6 0.000000000 -0.000000175 -0.000000114 26 6 0.000000313 0.000000330 0.000000039 27 6 0.000000464 0.000000723 0.000000353 28 6 0.000000712 0.000000889 0.000000422 29 6 0.000000656 0.000000764 0.000000242 30 6 0.000000367 0.000000385 0.000000137 31 6 0.000000294 0.000000111 0.000000066 32 1 -0.000000928 0.000000793 0.000001237 33 1 -0.000000533 0.000000398 0.000000724 34 1 0.000000171 0.000000157 0.000000037 35 1 0.000000196 -0.000000481 -0.000000463 36 1 -0.000000391 -0.000001247 -0.000000821 37 1 -0.000000637 -0.000001010 -0.000000499 38 1 -0.000000683 -0.000000834 -0.000000263 39 1 0.000000214 0.000000220 0.000000109 40 1 0.000000274 0.000000037 -0.000000088 41 1 0.000000585 0.000000837 0.000000346 42 1 0.000000792 0.000000935 0.000000320 43 1 0.000000345 0.000000247 -0.000000006 44 1 -0.000000460 -0.000000240 0.000000115 45 1 -0.000000517 -0.000000226 0.000000067 46 1 0.000000869 0.000000061 -0.000000454 47 1 0.000000893 -0.000000364 -0.000000834 48 1 0.000000915 0.000000007 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000040 Search for a local minimum. Step number 263 out of a maximum of 270 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 263 DE= -4.96D-11 DEPred=-1.91D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.35593690D-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= 2.47670432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003909 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 -0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.936379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961544 7.975986 6.687839 2 9 0 -2.023081 10.801294 2.789504 3 9 0 2.366697 9.389072 -0.064346 4 8 0 1.086734 8.437004 4.451649 5 7 0 1.114452 11.198090 5.101791 6 7 0 2.091471 10.926260 5.993010 7 7 0 2.730176 12.591070 4.598083 8 7 0 -0.482868 7.381279 6.490167 9 7 0 3.758065 4.204077 11.986484 10 6 0 3.034010 11.786266 5.648981 11 6 0 1.514374 12.187895 4.279505 12 6 0 -0.113728 10.439115 5.102062 13 6 0 -0.055710 9.197588 4.168441 14 6 0 -1.347726 8.334928 4.370518 15 6 0 -1.352014 7.106928 3.450614 16 6 0 -1.466687 7.890379 5.802416 17 6 0 -2.180334 7.281654 8.048486 18 6 0 -0.859622 7.036333 7.770413 19 6 0 2.978122 4.688829 11.273367 20 6 0 0.127343 6.443663 8.683988 21 6 0 -0.105046 6.381658 10.065760 22 6 0 0.823534 5.805797 10.917173 23 6 0 2.016626 5.283139 10.397741 24 6 0 2.264196 5.348796 9.020052 25 6 0 1.326438 5.924031 8.176586 26 6 0 0.056272 9.652059 2.717140 27 6 0 1.174322 9.306656 1.956450 28 6 0 1.280418 9.737418 0.642405 29 6 0 0.305002 10.513591 0.034951 30 6 0 -0.814914 10.866125 0.781472 31 6 0 -0.918334 10.434421 2.093898 32 1 0 3.973707 11.838135 6.182026 33 1 0 0.894702 12.578367 3.484230 34 1 0 0.938642 8.021957 5.322109 35 1 0 -2.212214 8.961740 4.133329 36 1 0 -2.730382 7.073660 8.954866 37 1 0 -1.012163 6.804276 10.485772 38 1 0 0.637361 5.764951 11.985040 39 1 0 3.188249 4.946459 8.618739 40 1 0 1.513876 5.969393 7.109669 41 1 0 1.956519 8.704847 2.401825 42 1 0 0.423452 10.832041 -0.994593 43 1 0 -1.610091 11.470819 0.359331 44 1 0 -0.937228 11.094414 4.812062 45 1 0 -0.271829 10.114801 6.132279 46 1 0 -0.462508 6.499238 3.630774 47 1 0 -2.238508 6.494168 3.634455 48 1 0 -1.357586 7.412345 2.401443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905109 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647757 4.245414 4.789462 0.000000 5 N 5.432426 3.917682 5.615126 2.836732 0.000000 6 N 5.892357 5.216091 6.255418 3.095430 1.350085 7 N 7.619826 5.391448 5.667730 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780964 4.364294 9 N 9.351796 12.709421 13.192520 9.045852 10.163854 10 C 7.179424 5.892449 6.231690 4.055002 2.080883 11 C 6.601068 4.081220 5.237262 3.779113 1.347518 12 C 4.085554 3.020717 5.826394 2.423343 1.443769 13 C 4.035288 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880151 2.437950 3.846398 15 C 3.718263 3.812576 5.602850 2.952739 5.054448 16 C 1.739512 4.226185 7.166575 2.939954 4.253716 17 C 1.715735 6.330046 9.535971 4.994578 5.905684 18 C 2.544208 6.351222 8.793631 4.094432 5.323414 19 C 8.192198 11.590953 12.288607 8.010119 9.161446 20 C 3.984200 7.639255 9.498604 4.775619 6.034161 21 C 4.702320 8.726737 10.852331 6.096149 7.023260 22 C 6.076496 9.955763 11.653968 6.985380 7.936002 23 C 6.767346 10.230080 11.244399 6.794673 7.990473 24 C 6.296802 9.323637 9.942868 5.638595 7.133648 25 C 4.981334 8.001727 9.000090 4.499739 6.108601 26 C 5.261453 2.376907 3.625450 2.355150 3.032576 27 C 6.423560 3.626473 2.347800 2.643858 3.670733 28 C 7.592375 4.081050 1.341955 4.029755 4.695448 29 C 7.833944 3.618052 2.350530 4.942726 5.176545 30 C 6.917087 2.344368 3.608288 4.794485 4.743185 31 C 5.596687 1.356071 4.067210 3.683607 3.709828 32 H 7.954229 6.967476 6.899098 4.785030 3.122805 33 H 6.805560 3.486272 4.993072 4.257189 2.137746 34 H 4.132648 4.786502 5.737791 0.975652 3.188616 35 H 2.838790 2.285956 6.226517 3.355553 4.123819 36 H 2.450926 7.239283 10.615438 6.058717 6.829338 37 H 4.426882 8.731016 11.375537 6.594074 7.267416 38 H 6.775038 10.816681 12.700888 8.005860 8.782126 39 H 7.122244 9.768164 9.788141 5.827942 7.466756 40 H 4.922778 7.383844 7.992996 3.651934 5.615192 41 H 6.564183 4.514709 2.591990 2.242775 3.770299 42 H 8.867639 4.506202 2.593014 5.986459 6.146330 43 H 7.354611 2.554323 4.508660 5.764023 5.476171 44 H 4.164252 2.314247 6.132166 3.359783 2.074628 45 H 3.481055 3.835662 6.773969 2.735912 2.038921 46 H 4.215640 4.653043 5.478088 2.613222 5.170098 47 H 3.470119 4.394506 6.577956 3.936960 5.960059 48 H 4.611244 3.475406 4.884449 3.350816 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409226 6.406680 0.000000 9 N 9.158986 11.224379 7.634765 0.000000 10 C 1.321493 1.358091 5.699116 9.908471 0.000000 11 C 2.204736 1.319930 5.655047 11.321353 2.084722 12 C 2.427756 3.601762 3.378380 10.062890 3.467303 13 C 3.305714 4.411515 2.978565 10.030047 4.294138 14 C 4.601691 5.898798 2.479988 10.056639 5.722396 15 C 5.736608 6.932299 3.173258 10.363424 6.779840 16 C 4.681174 6.415650 1.303872 8.895480 5.954640 17 C 5.979671 8.013007 2.306443 7.761695 7.296475 18 C 5.196119 7.335218 1.378391 6.864398 6.497900 19 C 8.220333 10.347285 6.488971 1.162684 9.055962 20 C 5.585055 7.826874 2.462587 5.394847 6.797307 21 C 6.485784 8.745900 3.731871 4.832667 7.653195 22 C 7.216245 9.466050 4.877214 3.510044 8.270796 23 C 7.159056 9.356871 5.091051 2.592507 8.116431 24 C 6.348302 8.498322 4.251784 3.513082 7.307377 25 C 5.511405 7.695815 2.870744 4.835946 6.608358 26 C 4.061644 4.396077 4.436535 11.371215 4.692276 27 C 4.445008 4.492915 5.196917 11.546153 4.820964 28 C 5.540769 5.088469 6.546517 12.862532 5.686710 29 C 6.233797 5.569521 7.218166 13.948934 6.370598 30 C 5.967479 5.487223 6.696536 13.814750 6.273238 31 C 4.950142 4.922773 5.370147 12.591631 5.485173 32 H 2.100013 2.149920 6.310275 9.592554 1.081600 33 H 3.233526 2.147043 6.159795 12.272567 3.144870 34 H 3.195951 4.960907 1.948208 8.181641 4.320583 35 H 5.083253 6.149410 3.323128 10.952244 6.148009 36 H 6.845830 8.901745 3.349730 7.715255 8.146517 37 H 6.841652 9.064047 4.071602 5.636333 8.036559 38 H 8.041019 10.273407 5.836186 3.489287 9.063432 39 H 6.622341 8.649600 4.892470 3.495359 7.458298 40 H 5.113812 7.185684 2.522735 5.651200 6.187118 41 H 4.224866 4.530433 4.941354 10.740959 4.604362 42 H 7.184550 6.300253 8.291610 14.951854 7.201572 43 H 6.762873 6.169271 7.455341 14.724583 7.046104 44 H 3.255139 3.966814 4.099981 10.999766 4.117016 45 H 2.502609 4.183025 2.764916 9.243832 3.735766 46 H 5.630409 6.945455 2.992414 9.638408 6.652178 47 H 6.629853 7.923927 3.467612 10.533746 7.737187 48 H 6.094501 6.953719 4.181359 11.328543 6.997414 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566628 0.000000 15 C 5.892323 3.919707 2.562526 1.534349 0.000000 16 C 5.447442 2.969351 2.523792 1.504031 2.481516 17 C 7.206059 4.787675 4.820745 3.915364 4.675155 18 C 6.660397 4.388095 4.276856 3.672041 4.348344 19 C 10.358217 8.983892 8.945000 8.925040 9.262438 20 C 7.370178 5.371400 5.292237 4.935457 5.478743 21 C 8.355576 6.411031 6.535309 6.147789 6.770606 22 C 9.234017 7.494105 7.604124 7.346399 7.885142 23 C 9.239087 7.691990 7.643407 7.547165 7.933254 24 C 8.355136 6.849563 6.613116 6.601602 6.869254 25 C 7.379604 5.649138 5.356467 5.239250 5.559512 26 C 3.316250 2.517183 1.524913 2.537657 2.999824 27 C 3.716687 3.582794 2.533334 3.623908 3.667929 28 C 4.391819 4.724888 3.809145 4.772100 4.662103 29 C 4.720394 5.084928 4.352898 5.125936 5.100765 30 C 4.405552 4.397897 3.851229 4.424036 4.641590 31 C 3.710743 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221419 6.623570 7.629433 33 H 1.081168 2.865434 3.577861 4.880652 5.914855 34 H 4.332844 2.645478 1.924005 2.496188 3.096268 35 H 4.931217 2.743123 2.169647 1.093842 2.155545 36 H 8.126029 5.746065 5.880034 4.951644 5.674310 37 H 8.595608 6.557710 6.822859 6.312831 7.049861 38 H 10.069689 8.353881 8.565195 8.278062 8.865380 39 H 8.606347 7.310221 6.957048 7.078430 7.210488 40 H 6.832247 5.163137 4.640653 4.613835 4.784976 41 H 3.981557 3.819016 2.722644 3.864017 3.820955 42 H 5.553789 6.132875 5.436723 6.177140 6.065361 43 H 5.064015 5.079077 4.700319 5.098261 5.354080 44 H 2.736726 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057206 4.220067 2.781307 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722966 3.030876 2.503318 3.718858 1.402549 22 C 5.979242 4.408032 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943049 3.763989 2.454114 2.424421 25 C 4.159899 3.762580 2.486172 3.720730 1.401893 26 C 3.865468 6.248558 5.763371 10.314062 6.775111 27 C 4.875677 7.243429 6.564561 10.553813 7.385977 28 C 6.130567 8.535667 7.917331 11.890660 8.766154 29 C 6.579040 8.991054 8.560668 12.937365 9.560424 30 C 5.872797 8.217195 7.969605 12.752489 9.104712 31 C 4.530557 6.854904 6.616137 11.508990 7.774887 32 H 6.732515 7.881461 6.995809 8.833206 7.081996 33 H 5.738237 7.638288 7.222407 11.280785 8.078422 34 H 2.456341 4.208229 3.193649 7.119459 3.801506 35 H 2.118838 4.260535 4.331868 9.807013 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829082 2.744608 2.729522 4.584517 2.162161 38 H 6.867991 5.073091 4.649780 2.672766 3.408477 39 H 6.186014 5.882177 4.633841 2.675365 3.408082 40 H 3.779266 4.031203 2.684853 4.595677 2.150788 41 H 4.893436 7.143096 6.287791 9.791646 6.922745 42 H 7.643646 10.057944 9.637375 13.955939 10.631109 43 H 6.516693 8.774816 8.669026 13.644166 9.878810 44 H 3.395138 5.153338 5.022538 9.905047 6.144478 45 H 2.546476 3.916754 3.536375 8.150714 4.488631 46 H 2.767613 4.804091 4.193183 8.574657 5.087827 47 H 2.691686 4.484105 4.393338 9.424726 5.576521 48 H 3.436137 5.708160 5.405108 10.243385 6.527919 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788121 2.425577 1.401296 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045108 9.089718 9.051082 7.944791 6.731795 27 C 8.715119 9.626714 9.389013 8.169881 7.082047 28 C 10.098527 11.010779 10.749381 9.508564 8.444402 29 C 10.856249 11.868233 11.733486 10.547303 9.401788 30 C 10.335006 11.446566 11.474318 10.382487 9.148628 31 C 8.979806 10.114764 10.203113 9.163171 7.898210 32 H 7.841732 8.290616 8.035571 7.286175 6.779597 33 H 9.094791 10.055914 10.113145 9.208015 8.153821 34 H 5.126606 6.019083 5.867300 4.751596 3.563667 35 H 6.803728 8.074421 8.405834 7.547959 6.172331 36 H 2.933487 4.253051 5.274650 5.284431 4.287791 37 H 1.085301 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407482 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873039 3.396340 2.144222 1.084207 41 H 8.269410 9.066383 8.697492 7.426889 6.440327 42 H 11.933844 12.934967 12.771601 11.564923 10.441000 43 H 11.062526 12.226326 12.337347 11.291473 10.024946 44 H 7.106612 8.266930 8.584636 7.808228 6.570926 45 H 5.425536 6.531657 6.839309 6.122537 4.929118 46 H 6.445980 7.431446 7.308683 6.148395 4.918903 47 H 6.776873 7.930192 8.081757 7.112727 5.802143 48 H 7.834088 8.936215 8.936420 7.821862 6.539981 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668392 5.665725 6.508012 7.280134 7.282971 33 H 3.139215 3.621657 4.036799 4.063074 3.627597 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053842 4.100497 36 H 7.302247 8.319304 9.606203 10.030531 9.211741 37 H 8.342845 9.153794 10.523835 11.167524 10.521927 38 H 10.066839 10.649161 12.035339 12.863307 12.395605 39 H 8.171953 8.212997 9.498158 10.629557 10.606154 40 H 5.914469 6.148844 7.488525 8.494866 8.333506 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038902 45 H 3.461929 4.492438 5.717570 6.137522 5.430521 46 H 3.323272 3.655704 4.738560 5.443716 5.226128 47 H 4.009957 4.730032 5.643923 5.965034 5.411113 48 H 2.667391 3.193272 3.931824 4.240543 3.853232 31 32 33 34 35 31 C 0.000000 32 H 6.528037 0.000000 33 H 3.133149 4.160087 0.000000 34 H 4.437306 4.951192 4.913309 0.000000 35 H 2.828815 7.122951 4.811886 3.496324 0.000000 36 H 7.851822 8.679498 8.565681 5.249564 5.203899 37 H 9.143867 8.289805 9.273502 5.652592 6.815299 38 H 11.048024 9.038238 10.897368 7.041271 8.943652 39 H 9.463366 7.351851 9.479956 5.038570 8.087421 40 H 7.142134 6.430663 7.563446 2.781956 5.629963 41 H 3.369128 5.308150 4.159713 3.167092 4.521331 42 H 3.390762 8.069721 4.830279 6.932728 6.061382 43 H 2.135737 8.075736 4.155195 6.558952 4.571771 44 H 2.797206 5.152398 2.705775 3.635798 2.575765 45 H 4.102273 4.582242 3.800278 2.549825 3.015036 46 H 4.249169 7.395453 6.230514 2.672548 3.062344 47 H 4.431904 8.581359 6.845221 3.908529 2.517634 48 H 3.069278 7.893232 5.738729 3.764914 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.715546 2.459458 0.000000 39 H 6.298266 4.957898 4.302202 0.000000 40 H 4.757929 4.298369 4.957754 2.475320 0.000000 41 H 8.220107 8.819038 10.110449 7.368355 5.462822 42 H 11.093414 12.250822 13.935280 11.606047 9.513854 43 H 9.719737 11.165972 13.144013 11.567591 9.251590 44 H 6.045221 7.113500 9.073815 8.325124 6.128030 45 H 4.822864 5.519109 7.348648 6.698237 4.618272 46 H 5.815425 6.883761 8.458290 6.373299 4.036030 47 H 5.374433 6.967111 8.861979 7.529155 5.141293 48 H 6.704225 8.114520 9.926684 8.087025 5.700420 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518986 0.000000 45 H 4.568346 7.196538 6.079199 1.773519 0.000000 46 H 3.496673 6.399385 6.061015 4.768275 4.400703 47 H 4.899462 6.879771 5.990693 4.923652 4.818292 48 H 3.557225 5.138042 4.550295 4.421020 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773748 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2819542540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000018 0.000014 -0.000019 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2874 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2775 2723. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 -0.000000983 -0.000000657 2 9 -0.000000035 -0.000000179 -0.000000147 3 9 0.000000926 0.000001266 0.000000576 4 8 0.000000259 0.000000320 0.000000136 5 7 -0.000000592 0.000000152 0.000000695 6 7 -0.000000781 0.000000333 0.000000642 7 7 -0.000000673 0.000000692 0.000001158 8 7 0.000000092 -0.000000340 -0.000000340 9 7 -0.000000323 -0.000000075 0.000000109 10 6 -0.000000850 0.000000728 0.000000909 11 6 -0.000000672 0.000000391 0.000000751 12 6 -0.000000263 0.000000043 0.000000167 13 6 0.000000028 -0.000000027 0.000000079 14 6 0.000000352 -0.000000173 -0.000000502 15 6 0.000000742 -0.000000137 -0.000000564 16 6 0.000000297 -0.000000587 -0.000000325 17 6 -0.000000222 -0.000000995 -0.000000703 18 6 -0.000000185 -0.000000551 -0.000000555 19 6 -0.000000432 -0.000000083 -0.000000134 20 6 -0.000000235 -0.000000490 -0.000000277 21 6 -0.000000380 -0.000000815 -0.000000317 22 6 -0.000000457 -0.000000675 -0.000000356 23 6 -0.000000197 -0.000000319 0.000000007 24 6 0.000000093 -0.000000063 0.000000155 25 6 0.000000045 -0.000000093 -0.000000221 26 6 0.000000300 0.000000302 0.000000144 27 6 0.000000598 0.000000670 0.000000257 28 6 0.000000698 0.000000956 0.000000264 29 6 0.000000665 0.000000723 0.000000314 30 6 0.000000429 0.000000373 0.000000077 31 6 0.000000197 0.000000232 -0.000000103 32 1 -0.000000983 0.000000764 0.000001223 33 1 -0.000000602 0.000000458 0.000000645 34 1 0.000000123 0.000000169 0.000000048 35 1 0.000000148 -0.000000401 -0.000000476 36 1 -0.000000387 -0.000001211 -0.000000890 37 1 -0.000000618 -0.000001086 -0.000000547 38 1 -0.000000699 -0.000000864 -0.000000390 39 1 0.000000214 0.000000285 0.000000080 40 1 0.000000298 0.000000077 -0.000000127 41 1 0.000000614 0.000000801 0.000000381 42 1 0.000000790 0.000000923 0.000000363 43 1 0.000000365 0.000000237 0.000000022 44 1 -0.000000518 -0.000000209 0.000000092 45 1 -0.000000550 -0.000000270 0.000000107 46 1 0.000000902 0.000000062 -0.000000433 47 1 0.000000865 -0.000000369 -0.000000811 48 1 0.000000908 0.000000032 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000053 Search for a local minimum. Step number 264 out of a maximum of 270 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 264 DE= 5.32D-11 DEPred=-1.94D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.36369417D-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= 2.47670438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005182 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 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2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 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0.01108 -0.00000 0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 0.00000 0.00000 0.00000 0.00000 -0.01318 D106 3.12593 0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.321012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961561 7.975958 6.687832 2 9 0 -2.023073 10.801315 2.789515 3 9 0 2.366675 9.389047 -0.064358 4 8 0 1.086725 8.436989 4.451642 5 7 0 1.114476 11.198073 5.101788 6 7 0 2.091498 10.926228 5.992999 7 7 0 2.730214 12.591033 4.598073 8 7 0 -0.482873 7.381293 6.490173 9 7 0 3.758083 4.204130 11.986496 10 6 0 3.034046 11.786222 5.648966 11 6 0 1.514405 12.187875 4.279502 12 6 0 -0.113712 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347736 8.334940 4.370523 15 6 0 -1.352044 7.106943 3.450613 16 6 0 -1.466694 7.890384 5.802420 17 6 0 -2.180350 7.281625 8.048478 18 6 0 -0.859631 7.036327 7.770413 19 6 0 2.978135 4.688871 11.273376 20 6 0 0.127337 6.443667 8.683991 21 6 0 -0.105090 6.381583 10.065753 22 6 0 0.823495 5.805734 10.917167 23 6 0 2.016633 5.283168 10.397748 24 6 0 2.264241 5.348902 9.020070 25 6 0 1.326477 5.924124 8.176602 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174310 9.306642 1.956444 28 6 0 1.280404 9.737404 0.642399 29 6 0 0.304994 10.513589 0.034950 30 6 0 -0.814914 10.866135 0.781478 31 6 0 -0.918333 10.434431 2.093903 32 1 0 3.973748 11.838077 6.182004 33 1 0 0.894732 12.578358 3.484233 34 1 0 0.938634 8.021950 5.322106 35 1 0 -2.212219 8.961762 4.133343 36 1 0 -2.730403 7.073618 8.954851 37 1 0 -1.012244 6.804127 10.485758 38 1 0 0.637291 5.764826 11.985027 39 1 0 3.188329 4.946636 8.618766 40 1 0 1.513946 5.969545 7.109693 41 1 0 1.956502 8.704825 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610087 11.470838 0.359341 44 1 0 -0.937206 11.094421 4.812067 45 1 0 -0.271814 10.114798 6.132281 46 1 0 -0.462541 6.499244 3.630763 47 1 0 -2.238542 6.494190 3.634460 48 1 0 -1.357622 7.412365 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905128 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647765 4.245415 4.789461 0.000000 5 N 5.432461 3.917683 5.615127 2.836731 0.000000 6 N 5.892393 5.216091 6.255415 3.095425 1.350085 7 N 7.619863 5.391448 5.667728 4.469740 2.191958 8 N 2.556676 5.269121 7.423805 2.780961 4.364280 9 N 9.351799 12.709409 13.192515 9.045843 10.163813 10 C 7.179461 5.892449 6.231686 4.054997 2.080882 11 C 6.601104 4.081221 5.237263 3.779112 1.347518 12 C 4.085588 3.020717 5.826395 2.423344 1.443769 13 C 4.035302 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880150 2.437949 3.846397 15 C 3.718241 3.812573 5.602847 2.952740 5.054448 16 C 1.739513 4.226189 7.166574 2.939954 4.253720 17 C 1.715735 6.330059 9.535972 4.994585 5.905711 18 C 2.544209 6.351227 8.793633 4.094435 5.323419 19 C 8.192200 11.590943 12.288602 8.010111 9.161410 20 C 3.984201 7.639254 9.498605 4.775619 6.034152 21 C 4.702319 8.726759 10.852355 6.096176 7.023308 22 C 6.076496 9.955778 11.653988 6.985400 7.936033 23 C 6.767349 10.230073 11.244396 6.794667 7.990444 24 C 6.296806 9.323609 9.942841 5.638560 7.133561 25 C 4.981338 8.001699 9.000063 4.499700 6.108516 26 C 5.261463 2.376907 3.625450 2.355150 3.032576 27 C 6.423565 3.626473 2.347800 2.643858 3.670733 28 C 7.592379 4.081050 1.341955 4.029755 4.695449 29 C 7.833951 3.618052 2.350530 4.942725 5.176546 30 C 6.917098 2.344368 3.608288 4.794485 4.743186 31 C 5.596700 1.356071 4.067210 3.683607 3.709829 32 H 7.954265 6.967476 6.899092 4.785024 3.122804 33 H 6.805595 3.486273 4.993077 4.257191 2.137746 34 H 4.132656 4.786502 5.737791 0.975652 3.188608 35 H 2.838792 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239297 10.615439 6.058724 6.829372 37 H 4.426879 8.731062 11.375581 6.594124 7.267519 38 H 6.775035 10.816709 12.700922 8.005893 8.782189 39 H 7.122250 9.768118 9.788093 5.827883 7.466623 40 H 4.922786 7.383796 7.992943 3.651853 5.615048 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867644 4.506202 2.593014 5.986459 6.146331 43 H 7.354623 2.554323 4.508660 5.764023 5.476171 44 H 4.164291 2.314247 6.132166 3.359784 2.074627 45 H 3.481094 3.835661 6.773970 2.735913 2.038921 46 H 4.215620 4.653039 5.478079 2.613221 5.170096 47 H 3.470083 4.394506 6.577953 3.936960 5.960058 48 H 4.611224 3.475400 4.884449 3.350821 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409210 6.406665 0.000000 9 N 9.158936 11.224324 7.634765 0.000000 10 C 1.321493 1.358091 5.699100 9.908413 0.000000 11 C 2.204736 1.319930 5.655034 11.321309 2.084722 12 C 2.427756 3.601762 3.378370 10.062863 3.467303 13 C 3.305711 4.411514 2.978561 10.030036 4.294135 14 C 4.601688 5.898796 2.479990 10.056641 5.722393 15 C 5.736605 6.932297 3.173271 10.363446 6.779837 16 C 4.681175 6.415652 1.303872 8.895480 5.954642 17 C 5.979700 8.013037 2.306442 7.761698 7.296505 18 C 5.196123 7.335223 1.378391 6.864399 6.497904 19 C 8.220288 10.347237 6.488971 1.162684 9.055910 20 C 5.585044 7.826864 2.462587 5.394848 6.797295 21 C 6.485840 8.745956 3.731877 4.832666 7.653254 22 C 7.216282 9.466088 4.877219 3.510043 8.270835 23 C 7.159019 9.356833 5.091051 2.592507 8.116390 24 C 6.348194 8.498215 4.251780 3.513082 7.307259 25 C 5.511300 7.695715 2.870737 4.835946 6.608247 26 C 4.061641 4.396076 4.436533 11.371205 4.692274 27 C 4.445005 4.492913 5.196915 11.546145 4.820960 28 C 5.540767 5.088468 6.546516 12.862525 5.686707 29 C 6.233796 5.569520 7.218166 13.948926 6.370596 30 C 5.967478 5.487222 6.696535 13.814741 6.273237 31 C 4.950141 4.922773 5.370146 12.591621 5.485172 32 H 2.100013 2.149920 6.310258 9.592486 1.081600 33 H 3.233526 2.147043 6.159785 12.272528 3.144870 34 H 3.195938 4.960898 1.948205 8.181634 4.320571 35 H 5.083250 6.149409 3.323127 10.952241 6.148006 36 H 6.845868 8.901783 3.349730 7.715262 8.146557 37 H 6.841770 9.064166 4.071615 5.636331 8.036684 38 H 8.041093 10.273486 5.836193 3.489287 9.063515 39 H 6.622175 8.649430 4.892462 3.495360 7.458113 40 H 5.113636 7.185516 2.522721 5.651199 6.186934 41 H 4.224862 4.530430 4.941352 10.740952 4.604357 42 H 7.184548 6.300252 8.291610 14.951846 7.201570 43 H 6.762872 6.169271 7.455340 14.724573 7.046103 44 H 3.255140 3.966814 4.099973 10.999740 4.117017 45 H 2.502611 4.183026 2.764902 9.243804 3.735768 46 H 5.630405 6.945450 2.992432 9.638438 6.652173 47 H 6.629850 7.923924 3.467625 10.533774 7.737184 48 H 6.094500 6.953718 4.181371 11.328567 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969356 2.523793 1.504031 2.481515 17 C 7.206087 4.787700 4.820755 3.915364 4.675143 18 C 6.660402 4.388101 4.276860 3.672043 4.348348 19 C 10.358178 8.983868 8.944990 8.925042 9.262459 20 C 7.370169 5.371395 5.292236 4.935459 5.478754 21 C 8.355626 6.411070 6.535334 6.147798 6.770606 22 C 9.234050 7.494130 7.604142 7.346406 7.885147 23 C 9.239056 7.691970 7.643400 7.547168 7.933273 24 C 8.355046 6.849502 6.613082 6.601598 6.869285 25 C 7.379518 5.649075 5.356432 5.239245 5.559542 26 C 3.316250 2.517183 1.524913 2.537656 2.999821 27 C 3.716688 3.582794 2.533334 3.623907 3.667926 28 C 4.391820 4.724888 3.809145 4.772100 4.662100 29 C 4.720395 5.084929 4.352898 5.125936 5.100761 30 C 4.405553 4.397897 3.851229 4.424036 4.641586 31 C 3.710744 3.113915 2.564685 3.126539 3.619522 32 H 3.128936 4.453168 5.221415 6.623566 7.629428 33 H 1.081168 2.865433 3.577863 4.880653 5.914855 34 H 4.332836 2.645472 1.924003 2.496190 3.096277 35 H 4.931216 2.743121 2.169646 1.093842 2.155545 36 H 8.126064 5.746094 5.880045 4.951643 5.674295 37 H 8.595714 6.557792 6.822909 6.312847 7.049852 38 H 10.069756 8.353929 8.565226 8.278073 8.865379 39 H 8.606205 7.310127 6.956994 7.078422 7.210528 40 H 6.832101 5.163030 4.640586 4.613824 4.785022 41 H 3.981558 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064016 5.079077 4.700319 5.098261 5.354076 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220067 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880573 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248566 5.763375 10.314054 6.775111 27 C 4.875677 7.243433 6.564563 10.553807 7.385978 28 C 6.130567 8.535671 7.917333 11.890655 8.766155 29 C 6.579041 8.991059 8.560671 12.937358 9.560425 30 C 5.872800 8.217203 7.969608 12.752480 9.104712 31 C 4.530560 6.854913 6.616141 11.508981 7.774887 32 H 6.732516 7.881491 6.995813 8.833146 7.081982 33 H 5.738242 7.638314 7.222412 11.280750 8.078416 34 H 2.456342 4.208235 3.193653 7.119452 3.801506 35 H 2.118839 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744596 2.729524 4.584515 2.162162 38 H 6.867996 5.073085 4.649780 2.672765 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684855 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791640 6.922746 42 H 7.643647 10.057948 9.637378 13.955933 10.631109 43 H 6.516696 8.774824 8.669029 13.644158 9.878810 44 H 3.395145 5.153366 5.022545 9.905023 6.144474 45 H 2.546481 3.916784 3.536381 8.150688 4.488624 46 H 2.767613 4.804080 4.193190 8.574686 5.087843 47 H 2.691683 4.484082 4.393338 9.424751 5.576531 48 H 3.436137 5.708149 5.405112 10.243407 6.527930 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045132 9.089736 9.051076 7.944761 6.731764 27 C 8.715144 9.626734 9.389009 8.169852 7.082017 28 C 10.098551 11.010798 10.749377 9.508537 8.444374 29 C 10.856272 11.868251 11.733482 10.547276 9.401761 30 C 10.335029 11.446583 11.474313 10.382460 9.148601 31 C 8.979829 10.114781 10.203107 9.163142 7.898181 32 H 7.841795 8.290659 8.035523 7.286043 6.779477 33 H 9.094837 10.055945 10.113118 9.207936 8.153745 34 H 5.126631 6.019101 5.867295 4.751564 3.563628 35 H 6.803735 8.074426 8.405833 7.547951 6.172322 36 H 2.933476 4.253046 5.274657 5.284446 4.287806 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269435 9.066403 8.697489 7.426858 6.440295 42 H 11.933866 12.934985 12.771597 11.564896 10.440974 43 H 11.062548 12.226342 12.337341 11.291446 10.024920 44 H 7.106650 8.266954 8.584618 7.808172 6.570870 45 H 5.425578 6.531683 6.839288 6.122473 4.929050 46 H 6.445984 7.431456 7.308709 6.148436 4.918943 47 H 6.776860 7.930188 8.081780 7.112773 5.802189 48 H 7.834091 8.936223 8.936440 7.821892 6.540008 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665720 6.508007 7.280130 7.282969 33 H 3.139218 3.621661 4.036803 4.063079 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100500 36 H 7.302255 8.319308 9.606206 10.030537 9.211749 37 H 8.342892 9.153841 10.523881 11.167569 10.521972 38 H 10.066870 10.649194 12.035372 12.863339 12.395635 39 H 8.171902 8.212945 9.498109 10.629509 10.606107 40 H 5.914410 6.148784 7.488471 8.494815 8.333456 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323266 3.655696 4.738551 5.443707 5.226121 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193273 3.931823 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133152 4.160086 0.000000 34 H 4.437306 4.951178 4.913304 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851833 8.679538 8.565713 5.249571 5.203898 37 H 9.143913 8.289938 9.273600 5.652638 6.815314 38 H 11.048054 9.038329 10.897430 7.041301 8.943660 39 H 9.463318 7.351642 9.479830 5.038516 8.087408 40 H 7.142082 6.430466 7.563318 2.781872 5.629949 41 H 3.369128 5.308143 4.159717 3.167093 4.521332 42 H 3.390762 8.069718 4.830283 6.932728 6.061384 43 H 2.135737 8.075734 4.155198 6.558952 4.571774 44 H 2.797206 5.152399 2.705773 3.635794 2.575764 45 H 4.102273 4.582244 3.800278 2.549820 3.015032 46 H 4.249163 7.395447 6.230512 2.672558 3.062344 47 H 4.431903 8.581355 6.845222 3.908535 2.517635 48 H 3.069274 7.893229 5.738730 3.764924 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316974 0.000000 38 H 4.715533 2.459455 0.000000 39 H 6.298284 4.957897 4.302202 0.000000 40 H 4.757950 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819084 10.110483 7.368301 5.462758 42 H 11.093418 12.250867 13.935312 11.606000 9.513806 43 H 9.719746 11.166017 13.144043 11.567546 9.251544 44 H 6.045253 7.113580 9.073862 8.325038 6.127935 45 H 4.822898 5.519198 7.348698 6.698141 4.618160 46 H 5.815412 6.883754 8.458293 6.373352 4.036091 47 H 5.374405 6.967076 8.861961 7.529220 5.141368 48 H 6.704210 8.114516 9.926687 8.087062 5.700459 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496666 6.399375 6.061008 4.768274 4.400704 47 H 4.899460 6.879769 5.990692 4.923653 4.818291 48 H 3.557228 5.138038 4.550289 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722006 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822597216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000021 -0.000019 0.000025 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3619 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3120 1485. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 -0.000000943 -0.000000857 2 9 0.000000025 -0.000000208 -0.000000181 3 9 0.000000940 0.000001280 0.000000539 4 8 0.000000205 0.000000336 0.000000150 5 7 -0.000000540 0.000000304 0.000000410 6 7 -0.000000607 0.000000391 0.000000767 7 7 -0.000000942 0.000000717 0.000000984 8 7 0.000000005 -0.000000385 -0.000000171 9 7 -0.000000286 -0.000000117 0.000000135 10 6 -0.000000826 0.000000497 0.000001148 11 6 -0.000000624 0.000000537 0.000000749 12 6 -0.000000509 -0.000000158 0.000000186 13 6 0.000000226 0.000000225 -0.000000020 14 6 0.000000225 -0.000000344 -0.000000308 15 6 0.000000829 -0.000000145 -0.000000541 16 6 -0.000000057 -0.000000423 -0.000000575 17 6 -0.000000123 -0.000000987 -0.000000697 18 6 -0.000000070 -0.000000654 -0.000000464 19 6 -0.000000219 -0.000000207 0.000000084 20 6 -0.000000123 -0.000000507 -0.000000390 21 6 -0.000000466 -0.000000706 -0.000000500 22 6 -0.000000485 -0.000000621 -0.000000224 23 6 -0.000000290 -0.000000253 -0.000000185 24 6 -0.000000053 -0.000000002 -0.000000218 25 6 0.000000050 -0.000000183 -0.000000067 26 6 0.000000300 0.000000317 0.000000083 27 6 0.000000529 0.000000715 0.000000277 28 6 0.000000720 0.000000869 0.000000442 29 6 0.000000644 0.000000775 0.000000257 30 6 0.000000425 0.000000377 0.000000064 31 6 0.000000254 0.000000129 0.000000084 32 1 -0.000000932 0.000000805 0.000001230 33 1 -0.000000548 0.000000374 0.000000725 34 1 0.000000161 0.000000165 0.000000063 35 1 0.000000156 -0.000000445 -0.000000475 36 1 -0.000000372 -0.000001257 -0.000000818 37 1 -0.000000652 -0.000000992 -0.000000504 38 1 -0.000000693 -0.000000834 -0.000000281 39 1 0.000000196 0.000000233 0.000000116 40 1 0.000000259 0.000000039 -0.000000075 41 1 0.000000578 0.000000843 0.000000356 42 1 0.000000787 0.000000929 0.000000338 43 1 0.000000339 0.000000249 -0.000000003 44 1 -0.000000467 -0.000000227 0.000000089 45 1 -0.000000509 -0.000000219 0.000000084 46 1 0.000000834 0.000000074 -0.000000469 47 1 0.000000859 -0.000000379 -0.000000828 48 1 0.000000911 0.000000016 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000044 Search for a local minimum. Step number 265 out of a maximum of 270 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 265 DE= 4.05D-11 DEPred=-3.32D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.10153123D-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= 2.47670429D-03 Quartic linear search produced a step of -0.80904. Iteration 1 RMS(Cart)= 0.00004223 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 3.28720 -0.00000 -0.00000 0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 -0.00000 0.00000 2.55129 R8 2.54644 -0.00000 -0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 -0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 -0.00000 0.00000 2.46396 R14 2.60478 -0.00000 -0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 0.00000 0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 -0.00000 0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 0.00000 -0.00000 2.84221 R25 2.06706 0.00000 -0.00000 0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R31 2.77730 -0.00000 -0.00000 0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 0.00000 2.70198 R33 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 -0.00000 0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 0.00000 2.05092 R37 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 0.00000 2.64806 R40 2.61965 -0.00000 -0.00000 0.00000 -0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 0.00000 2.04998 R42 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R43 2.63750 -0.00000 -0.00000 0.00000 0.00000 2.63750 R44 2.63912 -0.00000 -0.00000 0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 -0.00000 0.00000 -0.00000 2.62088 R46 2.04612 -0.00000 -0.00000 0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 0.00000 2.62045 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R51 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 0.00000 1.86235 A3 1.91340 0.00000 -0.00000 0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 -0.00000 -0.00000 -0.00000 2.10557 A5 2.26363 -0.00000 0.00000 0.00000 0.00000 2.26363 A6 1.78572 -0.00000 0.00000 -0.00000 0.00000 1.78572 A7 1.78424 0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 0.00000 -0.00000 -0.00000 -0.00000 1.96209 A9 2.01256 -0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 0.00000 2.12066 A11 2.14994 -0.00000 -0.00000 0.00000 -0.00000 2.14994 A12 1.92885 -0.00000 0.00000 0.00000 0.00000 1.92885 A13 2.14605 -0.00000 -0.00000 0.00000 -0.00000 2.14605 A14 2.20826 0.00000 0.00000 -0.00000 0.00000 2.20826 A15 1.96925 0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 -0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 -0.00000 -0.00000 0.00000 -0.00000 1.85415 A18 1.92628 -0.00000 -0.00000 0.00000 0.00000 1.92628 A19 1.91235 -0.00000 0.00000 -0.00000 0.00000 1.91235 A20 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A21 1.92040 0.00000 -0.00000 -0.00000 -0.00000 1.92040 A22 1.92559 0.00000 0.00000 -0.00000 -0.00000 1.92559 A23 1.86944 -0.00000 0.00000 0.00000 0.00000 1.86944 A24 1.90873 -0.00000 -0.00000 0.00000 0.00000 1.90873 A25 1.91380 0.00000 0.00000 0.00000 0.00000 1.91380 A26 1.92563 0.00000 -0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 0.00000 -0.00000 -0.00000 -0.00000 1.94516 A28 1.92921 -0.00000 -0.00000 0.00000 -0.00000 1.92921 A29 1.88418 -0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A31 1.90330 -0.00000 0.00000 -0.00000 0.00000 1.90330 A32 1.88947 0.00000 0.00000 0.00000 0.00000 1.88947 A33 1.92210 0.00000 0.00000 -0.00000 0.00000 1.92210 A34 1.92841 0.00000 -0.00000 -0.00000 -0.00000 1.92841 A35 1.93046 -0.00000 -0.00000 -0.00000 -0.00000 1.93046 A36 1.89737 -0.00000 -0.00000 0.00000 -0.00000 1.89737 A37 1.89445 -0.00000 -0.00000 0.00000 -0.00000 1.89445 A38 1.89018 -0.00000 -0.00000 0.00000 -0.00000 1.89018 A39 1.98138 -0.00000 0.00000 0.00000 0.00000 1.98138 A40 2.13888 0.00000 0.00000 -0.00000 0.00000 2.13888 A41 2.16265 -0.00000 -0.00000 -0.00000 -0.00000 2.16265 A42 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A43 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A44 2.24692 -0.00000 -0.00000 0.00000 -0.00000 2.24692 A45 1.98961 -0.00000 0.00000 0.00000 0.00000 1.98961 A46 2.08830 0.00000 0.00000 0.00000 0.00000 2.08831 A47 2.20515 -0.00000 -0.00000 -0.00000 -0.00000 2.20515 A48 2.11643 -0.00000 -0.00000 -0.00000 -0.00000 2.11643 A49 2.09312 -0.00000 -0.00000 0.00000 -0.00000 2.09311 A50 2.07363 0.00000 0.00000 -0.00000 0.00000 2.07363 A51 2.10930 -0.00000 -0.00000 0.00000 -0.00000 2.10930 A52 2.09733 0.00000 -0.00000 -0.00000 -0.00000 2.09733 A53 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A54 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A55 2.10098 0.00000 0.00000 -0.00000 0.00000 2.10098 A56 2.09052 0.00000 0.00000 -0.00000 0.00000 2.09052 A57 2.09464 0.00000 -0.00000 -0.00000 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2.09850 0.00000 0.00000 -0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 -0.00000 0.00000 2.12121 A78 2.08220 -0.00000 0.00000 0.00000 0.00000 2.08220 A79 2.12070 0.00000 -0.00000 0.00000 -0.00000 2.12070 A80 2.08028 0.00000 0.00000 -0.00000 -0.00000 2.08028 A81 2.08423 -0.00000 0.00000 0.00000 0.00000 2.08423 A82 2.05153 0.00000 -0.00000 0.00000 -0.00000 2.05153 A83 2.14743 0.00000 0.00000 -0.00000 -0.00000 2.14743 A84 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 A85 3.14377 0.00000 0.00000 -0.00000 0.00000 3.14377 D1 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D2 3.11733 0.00000 0.00001 -0.00000 0.00000 3.11733 D3 0.00706 -0.00000 -0.00000 0.00000 0.00000 0.00707 D4 -3.10947 -0.00000 0.00000 0.00000 0.00000 -3.10947 D5 1.23065 -0.00000 0.00001 0.00000 0.00001 1.23066 D6 -0.87695 0.00000 0.00001 0.00000 0.00001 -0.87694 D7 -2.97333 -0.00000 0.00001 0.00000 0.00001 -2.97332 D8 0.00297 -0.00000 -0.00000 0.00000 -0.00000 0.00297 D9 3.11116 0.00000 0.00000 -0.00000 0.00000 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0.00000 -3.14087 D119 -3.14085 0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 -0.00000 -0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.055169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961548 7.975977 6.687836 2 9 0 -2.023079 10.801301 2.789507 3 9 0 2.366689 9.389065 -0.064350 4 8 0 1.086733 8.437003 4.451647 5 7 0 1.114457 11.198088 5.101790 6 7 0 2.091478 10.926255 5.993007 7 7 0 2.730184 12.591062 4.598079 8 7 0 -0.482868 7.381283 6.490169 9 7 0 3.758067 4.204089 11.986489 10 6 0 3.034018 11.786258 5.648976 11 6 0 1.514381 12.187892 4.279504 12 6 0 -0.113724 10.439115 5.102063 13 6 0 -0.055710 9.197590 4.168442 14 6 0 -1.347727 8.334931 4.370519 15 6 0 -1.352016 7.106931 3.450614 16 6 0 -1.466687 7.890381 5.802417 17 6 0 -2.180339 7.281643 8.048482 18 6 0 -0.859624 7.036330 7.770412 19 6 0 2.978123 4.688838 11.273371 20 6 0 0.127341 6.443663 8.683989 21 6 0 -0.105054 6.381645 10.065759 22 6 0 0.823526 5.805786 10.917173 23 6 0 2.016626 5.283145 10.397744 24 6 0 2.264204 5.348814 9.020057 25 6 0 1.326445 5.924046 8.176590 26 6 0 0.056271 9.652060 2.717140 27 6 0 1.174318 9.306654 1.956448 28 6 0 1.280412 9.737415 0.642403 29 6 0 0.304998 10.513591 0.034951 30 6 0 -0.814915 10.866129 0.781474 31 6 0 -0.918334 10.434425 2.093900 32 1 0 3.973717 11.838124 6.182019 33 1 0 0.894708 12.578365 3.484230 34 1 0 0.938641 8.021956 5.322108 35 1 0 -2.212215 8.961744 4.133331 36 1 0 -2.730388 7.073643 8.954860 37 1 0 -1.012178 6.804250 10.485769 38 1 0 0.637347 5.764930 11.985038 39 1 0 3.188263 4.946491 8.618746 40 1 0 1.513889 5.969418 7.109674 41 1 0 1.956514 8.704843 2.401822 42 1 0 0.423447 10.832040 -0.994594 43 1 0 -1.610092 11.470825 0.359334 44 1 0 -0.937223 11.094417 4.812065 45 1 0 -0.271825 10.114801 6.132280 46 1 0 -0.462511 6.499239 3.630775 47 1 0 -2.238512 6.494172 3.634455 48 1 0 -1.357587 7.412349 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905114 0.000000 3 F 8.716591 5.423004 0.000000 4 O 4.647760 4.245415 4.789462 0.000000 5 N 5.432436 3.917681 5.615127 2.836731 0.000000 6 N 5.892368 5.216091 6.255419 3.095428 1.350085 7 N 7.619837 5.391446 5.667730 4.469741 2.191958 8 N 2.556676 5.269124 7.423805 2.780964 4.364291 9 N 9.351796 12.709419 13.192522 9.045852 10.163847 10 C 7.179435 5.892448 6.231690 4.055000 2.080882 11 C 6.601078 4.081218 5.237263 3.779111 1.347518 12 C 4.085563 3.020717 5.826395 2.423343 1.443769 13 C 4.035292 2.888579 4.880697 1.401383 2.498484 14 C 2.846617 3.006439 5.880149 2.437949 3.846398 15 C 3.718258 3.812578 5.602846 2.952737 5.054447 16 C 1.739513 4.226187 7.166574 2.939954 4.253717 17 C 1.715735 6.330050 9.535971 4.994581 5.905693 18 C 2.544208 6.351224 8.793632 4.094434 5.323417 19 C 8.192198 11.590952 12.288609 8.010119 9.161440 20 C 3.984200 7.639256 9.498606 4.775620 6.034161 21 C 4.702320 8.726741 10.852336 6.096155 7.023269 22 C 6.076496 9.955766 11.653973 6.985385 7.936009 23 C 6.767347 10.230079 11.244401 6.794673 7.990468 24 C 6.296803 9.323634 9.942866 5.638591 7.133634 25 C 4.981334 8.001724 9.000087 4.499735 6.108588 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670734 28 C 7.592375 4.081050 1.341955 4.029755 4.695449 29 C 7.833945 3.618052 2.350530 4.942726 5.176545 30 C 6.917090 2.344368 3.608288 4.794485 4.743185 31 C 5.596690 1.356071 4.067210 3.683607 3.709828 32 H 7.954240 6.967475 6.899098 4.785027 3.122804 33 H 6.805570 3.486270 4.993073 4.257188 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188615 35 H 2.838791 2.285958 6.226515 3.355553 4.123820 36 H 2.450926 7.239288 10.615438 6.058720 6.829350 37 H 4.426881 8.731023 11.375545 6.594083 7.267435 38 H 6.775037 10.816686 12.700896 8.005867 8.782138 39 H 7.122245 9.768158 9.788136 5.827934 7.466734 40 H 4.922780 7.383838 7.992989 3.651923 5.615169 41 H 6.564183 4.514709 2.591989 2.242775 3.770300 42 H 8.867639 4.506202 2.593014 5.986459 6.146331 43 H 7.354613 2.554323 4.508660 5.764024 5.476171 44 H 4.164262 2.314247 6.132168 3.359784 2.074628 45 H 3.481066 3.835662 6.773970 2.735911 2.038921 46 H 4.215634 4.653046 5.478085 2.613220 5.170096 47 H 3.470111 4.394508 6.577951 3.936959 5.960058 48 H 4.611240 3.475409 4.884442 3.350814 5.266374 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406677 0.000000 9 N 9.158978 11.224370 7.634765 0.000000 10 C 1.321493 1.358091 5.699114 9.908461 0.000000 11 C 2.204736 1.319930 5.655044 11.321345 2.084722 12 C 2.427756 3.601762 3.378379 10.062884 3.467303 13 C 3.305713 4.411514 2.978565 10.030046 4.294136 14 C 4.601691 5.898796 2.479988 10.056640 5.722395 15 C 5.736606 6.932296 3.173260 10.363426 6.779837 16 C 4.681175 6.415650 1.303872 8.895479 5.954641 17 C 5.979682 8.013018 2.306443 7.761695 7.296486 18 C 5.196123 7.335222 1.378391 6.864398 6.497904 19 C 8.220326 10.347277 6.488971 1.162684 9.055954 20 C 5.585056 7.826875 2.462587 5.394847 6.797308 21 C 6.485796 8.745912 3.731871 4.832666 7.653208 22 C 7.216254 9.466059 4.877214 3.510044 8.270805 23 C 7.159051 9.356866 5.091051 2.592507 8.116425 24 C 6.348284 8.498305 4.251784 3.513082 7.307358 25 C 5.511389 7.695800 2.870744 4.835946 6.608341 26 C 4.061643 4.396076 4.436535 11.371214 4.692275 27 C 4.445008 4.492914 5.196917 11.546153 4.820963 28 C 5.540770 5.088469 6.546517 12.862534 5.686710 29 C 6.233798 5.569520 7.218166 13.948935 6.370598 30 C 5.967479 5.487221 6.696536 13.814750 6.273237 31 C 4.950141 4.922772 5.370148 12.591630 5.485172 32 H 2.100013 2.149920 6.310272 9.592543 1.081600 33 H 3.233526 2.147043 6.159793 12.272561 3.144870 34 H 3.195949 4.960905 1.948208 8.181641 4.320581 35 H 5.083254 6.149411 3.323128 10.952243 6.148010 36 H 6.845844 8.901759 3.349730 7.715256 8.146532 37 H 6.841675 9.064070 4.071604 5.636332 8.036583 38 H 8.041033 10.273423 5.836186 3.489287 9.063449 39 H 6.622313 8.649571 4.892469 3.495359 7.458266 40 H 5.113784 7.185656 2.522734 5.651199 6.187088 41 H 4.224867 4.530432 4.941353 10.740960 4.604362 42 H 7.184551 6.300253 8.291610 14.951854 7.201572 43 H 6.762872 6.169270 7.455342 14.724582 7.046103 44 H 3.255139 3.966814 4.099979 10.999761 4.117016 45 H 2.502609 4.183026 2.764913 9.243825 3.735766 46 H 5.630406 6.945451 2.992415 9.638411 6.652174 47 H 6.629852 7.923925 3.467615 10.533751 7.737185 48 H 6.094498 6.953715 4.181360 11.328546 6.997410 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379264 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892321 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481515 17 C 7.206069 4.787684 4.820748 3.915364 4.675151 18 C 6.660400 4.388098 4.276858 3.672041 4.348343 19 C 10.358210 8.983888 8.944999 8.925040 9.262440 20 C 7.370178 5.371400 5.292238 4.935458 5.478743 21 C 8.355586 6.411038 6.535314 6.147790 6.770605 22 C 9.234024 7.494109 7.604128 7.346400 7.885142 23 C 9.239082 7.691986 7.643406 7.547166 7.933257 24 C 8.355122 6.849553 6.613111 6.601602 6.869259 25 C 7.379591 5.649128 5.356463 5.239250 5.559516 26 C 3.316249 2.517184 1.524913 2.537656 2.999823 27 C 3.716687 3.582795 2.533334 3.623906 3.667926 28 C 4.391820 4.724889 3.809145 4.772099 4.662100 29 C 4.720394 5.084929 4.352898 5.125935 5.100763 30 C 4.405552 4.397897 3.851229 4.424036 4.641590 31 C 3.710742 3.113915 2.564684 3.126539 3.619526 32 H 3.128936 4.453168 5.221417 6.623568 7.629429 33 H 1.081168 2.865434 3.577860 4.880651 5.914853 34 H 4.332842 2.645477 1.924004 2.496188 3.096267 35 H 4.931218 2.743125 2.169647 1.093842 2.155545 36 H 8.126042 5.746075 5.880038 4.951644 5.674305 37 H 8.595628 6.557724 6.822868 6.312833 7.049858 38 H 10.069702 8.353889 8.565201 8.278063 8.865378 39 H 8.606323 7.310205 6.957040 7.078430 7.210494 40 H 6.832223 5.163121 4.640644 4.613834 4.784983 41 H 3.981558 3.819017 2.722644 3.864015 3.820950 42 H 5.553789 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354081 44 H 2.736726 1.091636 2.188440 2.824577 4.233868 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057204 4.220067 2.781307 2.168085 1.092230 47 H 6.849725 4.714995 3.515427 2.173403 1.093227 48 H 5.880571 4.242860 2.829178 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722966 3.030875 2.503318 3.718858 1.402549 22 C 5.979242 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208410 4.271925 1.429825 2.802348 24 C 5.543673 4.943050 3.763990 2.454113 2.424421 25 C 4.159898 3.762580 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314062 6.775112 27 C 4.875676 7.243430 6.564562 10.553814 7.385979 28 C 6.130566 8.535668 7.917332 11.890662 8.766155 29 C 6.579040 8.991055 8.560669 12.937366 9.560426 30 C 5.872798 8.217197 7.969606 12.752488 9.104713 31 C 4.530558 6.854907 6.616139 11.508989 7.774889 32 H 6.732516 7.881472 6.995813 8.833196 7.081996 33 H 5.738238 7.638297 7.222409 11.280779 8.078423 34 H 2.456341 4.208232 3.193651 7.119459 3.801507 35 H 2.118839 4.260536 4.331868 9.807012 5.702871 36 H 3.493121 1.080434 2.214513 6.606806 2.938854 37 H 4.829083 2.744607 2.729523 4.584516 2.162161 38 H 6.867991 5.073090 4.649780 2.672765 3.408477 39 H 6.186013 5.882178 4.633841 2.675365 3.408082 40 H 3.779266 4.031205 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791647 6.922747 42 H 7.643646 10.057944 9.637376 13.955940 10.631110 43 H 6.516694 8.774818 8.669027 13.644166 9.878811 44 H 3.395140 5.153346 5.022540 9.905041 6.144477 45 H 2.546478 3.916764 3.536378 8.150708 4.488630 46 H 2.767612 4.804084 4.193180 8.574660 5.087827 47 H 2.691686 4.484098 4.393337 9.424731 5.576523 48 H 3.436137 5.708157 5.405107 10.243387 6.527920 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045113 9.089722 9.051082 7.944788 6.731792 27 C 8.715125 9.626719 9.389014 8.169879 7.082044 28 C 10.098532 11.010783 10.749382 9.508562 8.444399 29 C 10.856253 11.868237 11.733487 10.547300 9.401786 30 C 10.335011 11.446569 11.474318 10.382484 9.148625 31 C 8.979810 10.114767 10.203113 9.163168 7.898207 32 H 7.841746 8.290626 8.035564 7.286153 6.779578 33 H 9.094800 10.055920 10.113141 9.208002 8.153809 34 H 5.126611 6.019087 5.867301 4.751593 3.563662 35 H 6.803729 8.074422 8.405834 7.547958 6.172330 36 H 2.933485 4.253051 5.274651 5.284433 4.287793 37 H 1.085300 2.133741 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407806 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396340 2.144222 1.084207 41 H 8.269416 9.066388 8.697494 7.426886 6.440323 42 H 11.933848 12.934971 12.771602 11.564920 10.440997 43 H 11.062530 12.226329 12.337347 11.291470 10.024944 44 H 7.106618 8.266934 8.584632 7.808219 6.570917 45 H 5.425543 6.531661 6.839304 6.122526 4.929107 46 H 6.445977 7.431444 7.308685 6.148399 4.918907 47 H 6.776871 7.930191 8.081761 7.112735 5.802150 48 H 7.834087 8.936215 8.936422 7.821866 6.539984 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410466 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668390 5.665724 6.508011 7.280133 7.282970 33 H 3.139214 3.621657 4.036799 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761912 4.040593 4.998669 5.053841 4.100497 36 H 7.302249 8.319305 9.606203 10.030533 9.211743 37 H 8.342853 9.153803 10.523844 11.167532 10.521935 38 H 10.066845 10.649168 12.035346 12.863314 12.395610 39 H 8.171946 8.212990 9.498152 10.629551 10.606148 40 H 5.914461 6.148836 7.488518 8.494859 8.333499 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976085 4.913801 4.970039 4.038903 45 H 3.461930 4.492439 5.717571 6.137523 5.430522 46 H 3.323273 3.655702 4.738558 5.443716 5.226130 47 H 4.009956 4.730028 5.643919 5.965031 5.411112 48 H 2.667389 3.193267 3.931819 4.240540 3.853232 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133148 4.160086 0.000000 34 H 4.437307 4.951189 4.913307 0.000000 35 H 2.828816 7.122951 4.811887 3.496324 0.000000 36 H 7.851826 8.679513 8.565692 5.249567 5.203899 37 H 9.143874 8.289831 9.273520 5.652601 6.815301 38 H 11.048029 9.038257 10.897380 7.041277 8.943653 39 H 9.463360 7.351815 9.479934 5.038562 8.087420 40 H 7.142127 6.430630 7.563426 2.781944 5.629962 41 H 3.369128 5.308149 4.159714 3.167092 4.521330 42 H 3.390762 8.069721 4.830279 6.932728 6.061381 43 H 2.135737 8.075735 4.155195 6.558952 4.571772 44 H 2.797207 5.152398 2.705776 3.635797 2.575767 45 H 4.102274 4.582242 3.800279 2.549824 3.015038 46 H 4.249170 7.395448 6.230513 2.672546 3.062344 47 H 4.431904 8.581357 6.845220 3.908528 2.517633 48 H 3.069279 7.893227 5.738727 3.764912 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.715544 2.459457 0.000000 39 H 6.298268 4.957898 4.302202 0.000000 40 H 4.757931 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819047 10.110456 7.368348 5.462814 42 H 11.093415 12.250830 13.935287 11.606042 9.513848 43 H 9.719739 11.165980 13.144018 11.567585 9.251584 44 H 6.045230 7.113513 9.073822 8.325110 6.128015 45 H 4.822876 5.519124 7.348656 6.698220 4.618253 46 H 5.815418 6.883757 8.458287 6.373306 4.036038 47 H 5.374424 6.967105 8.861975 7.529167 5.141306 48 H 6.704220 8.114518 9.926683 8.087030 5.700425 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460163 5.969719 4.518987 0.000000 45 H 4.568347 7.196538 6.079200 1.773519 0.000000 46 H 3.496669 6.399385 6.061017 4.768276 4.400702 47 H 4.899458 6.879768 5.990692 4.923654 4.818292 48 H 3.557219 5.138039 4.550297 4.421021 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303389 0.0722003 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2818974415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000003 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000017 0.000015 -0.000020 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2125 322. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 -0.000001040 -0.000000817 2 9 0.000000030 -0.000000209 -0.000000170 3 9 0.000000955 0.000001271 0.000000541 4 8 0.000000234 0.000000292 0.000000167 5 7 -0.000000609 0.000000283 0.000000562 6 7 -0.000000683 0.000000359 0.000000695 7 7 -0.000000818 0.000000679 0.000001094 8 7 -0.000000001 -0.000000312 -0.000000425 9 7 -0.000000313 -0.000000091 0.000000113 10 6 -0.000000786 0.000000638 0.000001028 11 6 -0.000000673 0.000000445 0.000000724 12 6 -0.000000384 -0.000000078 0.000000148 13 6 0.000000073 0.000000089 -0.000000020 14 6 0.000000280 -0.000000242 -0.000000370 15 6 0.000000735 -0.000000167 -0.000000560 16 6 0.000000052 -0.000000480 -0.000000532 17 6 -0.000000204 -0.000000894 -0.000000682 18 6 -0.000000119 -0.000000690 -0.000000352 19 6 -0.000000270 -0.000000177 0.000000034 20 6 -0.000000136 -0.000000487 -0.000000379 21 6 -0.000000495 -0.000000835 -0.000000422 22 6 -0.000000482 -0.000000633 -0.000000257 23 6 -0.000000216 -0.000000298 -0.000000132 24 6 0.000000004 -0.000000027 -0.000000068 25 6 0.000000108 -0.000000051 -0.000000113 26 6 0.000000322 0.000000318 0.000000063 27 6 0.000000499 0.000000706 0.000000320 28 6 0.000000724 0.000000891 0.000000389 29 6 0.000000656 0.000000756 0.000000262 30 6 0.000000389 0.000000376 0.000000112 31 6 0.000000257 0.000000144 0.000000044 32 1 -0.000000958 0.000000784 0.000001234 33 1 -0.000000568 0.000000418 0.000000710 34 1 0.000000190 0.000000191 0.000000064 35 1 0.000000215 -0.000000402 -0.000000440 36 1 -0.000000385 -0.000001226 -0.000000812 37 1 -0.000000668 -0.000001044 -0.000000517 38 1 -0.000000705 -0.000000857 -0.000000311 39 1 0.000000201 0.000000268 0.000000102 40 1 0.000000274 0.000000054 -0.000000112 41 1 0.000000592 0.000000835 0.000000359 42 1 0.000000794 0.000000935 0.000000330 43 1 0.000000349 0.000000250 0.000000003 44 1 -0.000000472 -0.000000222 0.000000089 45 1 -0.000000535 -0.000000238 0.000000093 46 1 0.000000854 0.000000078 -0.000000472 47 1 0.000000879 -0.000000373 -0.000000820 48 1 0.000000904 0.000000014 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000027 Search for a local minimum. Step number 266 out of a maximum of 270 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 266 DE= -4.82D-11 DEPred=-2.06D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.55884943D-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= 2.47670435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003835 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 3.28720 -0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 -0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 -0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 -0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 2.64919 R35 2.61765 0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64997 R38 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R39 2.64806 0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 -0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 -0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 -0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 A1 1.56326 0.00000 0.00000 0.00000 0.00000 1.56326 A2 1.86235 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.945160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961559 7.975962 6.687833 2 9 0 -2.023073 10.801313 2.789515 3 9 0 2.366676 9.389049 -0.064358 4 8 0 1.086727 8.436991 4.451643 5 7 0 1.114474 11.198075 5.101788 6 7 0 2.091497 10.926231 5.992998 7 7 0 2.730210 12.591038 4.598073 8 7 0 -0.482872 7.381292 6.490173 9 7 0 3.758080 4.204123 11.986495 10 6 0 3.034043 11.786227 5.648966 11 6 0 1.514401 12.187878 4.279502 12 6 0 -0.113713 10.439112 5.102064 13 6 0 -0.055712 9.197586 4.168441 14 6 0 -1.347735 8.334939 4.370522 15 6 0 -1.352040 7.106941 3.450614 16 6 0 -1.466693 7.890384 5.802419 17 6 0 -2.180348 7.281629 8.048479 18 6 0 -0.859630 7.036328 7.770414 19 6 0 2.978132 4.688866 11.273376 20 6 0 0.127338 6.443667 8.683991 21 6 0 -0.105087 6.381588 10.065753 22 6 0 0.823497 5.805737 10.917168 23 6 0 2.016632 5.283165 10.397748 24 6 0 2.264238 5.348894 9.020069 25 6 0 1.326474 5.924117 8.176602 26 6 0 0.056268 9.652057 2.717140 27 6 0 1.174311 9.306643 1.956444 28 6 0 1.280405 9.737405 0.642399 29 6 0 0.304994 10.513589 0.034950 30 6 0 -0.814915 10.866134 0.781477 31 6 0 -0.918333 10.434430 2.093903 32 1 0 3.973745 11.838083 6.182003 33 1 0 0.894728 12.578360 3.484233 34 1 0 0.938636 8.021951 5.322107 35 1 0 -2.212218 8.961760 4.133341 36 1 0 -2.730400 7.073624 8.954853 37 1 0 -1.012239 6.804137 10.485759 38 1 0 0.637295 5.764834 11.985028 39 1 0 3.188323 4.946623 8.618764 40 1 0 1.513941 5.969535 7.109691 41 1 0 1.956504 8.704827 2.401815 42 1 0 0.423442 10.832039 -0.994594 43 1 0 -1.610088 11.470836 0.359340 44 1 0 -0.937207 11.094420 4.812067 45 1 0 -0.271814 10.114799 6.132280 46 1 0 -0.462538 6.499243 3.630765 47 1 0 -2.238538 6.494188 3.634459 48 1 0 -1.357617 7.412362 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905125 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647764 4.245414 4.789462 0.000000 5 N 5.432457 3.917682 5.615126 2.836731 0.000000 6 N 5.892390 5.216091 6.255415 3.095425 1.350085 7 N 7.619859 5.391447 5.667728 4.469741 2.191958 8 N 2.556675 5.269121 7.423805 2.780961 4.364282 9 N 9.351799 12.709410 13.192517 9.045844 10.163819 10 C 7.179457 5.892448 6.231685 4.054998 2.080883 11 C 6.601099 4.081220 5.237264 3.779113 1.347518 12 C 4.085584 3.020716 5.826394 2.423343 1.443769 13 C 4.035300 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718244 3.812574 5.602847 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253720 17 C 1.715735 6.330057 9.535972 4.994584 5.905708 18 C 2.544209 6.351225 8.793633 4.094435 5.323419 19 C 8.192200 11.590943 12.288604 8.010113 9.161415 20 C 3.984201 7.639253 9.498605 4.775619 6.034154 21 C 4.702319 8.726757 10.852354 6.096174 7.023306 22 C 6.076496 9.955777 11.653988 6.985399 7.936033 23 C 6.767349 10.230073 11.244397 6.794668 7.990447 24 C 6.296806 9.323611 9.942844 5.638563 7.133569 25 C 4.981338 8.001700 9.000065 4.499703 6.108523 26 C 5.261462 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670733 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917096 2.344368 3.608288 4.794485 4.743185 31 C 5.596698 1.356071 4.067210 3.683607 3.709829 32 H 7.954262 6.967475 6.899091 4.785024 3.122804 33 H 6.805591 3.486272 4.993079 4.257192 2.137746 34 H 4.132655 4.786501 5.737792 0.975652 3.188609 35 H 2.838792 2.285957 6.226518 3.355553 4.123818 36 H 2.450924 7.239294 10.615439 6.058724 6.829368 37 H 4.426879 8.731058 11.375579 6.594121 7.267513 38 H 6.775036 10.816707 12.700920 8.005892 8.782187 39 H 7.122249 9.768121 9.788097 5.827888 7.466634 40 H 4.922786 7.383798 7.992947 3.651859 5.615059 41 H 6.564186 4.514709 2.591989 2.242775 3.770299 42 H 8.867643 4.506202 2.593014 5.986459 6.146331 43 H 7.354620 2.554323 4.508660 5.764023 5.476171 44 H 4.164286 2.314246 6.132166 3.359784 2.074627 45 H 3.481089 3.835661 6.773970 2.735912 2.038921 46 H 4.215622 4.653040 5.478081 2.613222 5.170097 47 H 3.470087 4.394505 6.577953 3.936961 5.960059 48 H 4.611226 3.475402 4.884448 3.350820 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409212 6.406668 0.000000 9 N 9.158943 11.224332 7.634765 0.000000 10 C 1.321493 1.358091 5.699103 9.908421 0.000000 11 C 2.204736 1.319930 5.655036 11.321315 2.084722 12 C 2.427756 3.601762 3.378371 10.062866 3.467303 13 C 3.305711 4.411514 2.978562 10.030038 4.294135 14 C 4.601689 5.898796 2.479989 10.056641 5.722393 15 C 5.736606 6.932297 3.173270 10.363443 6.779837 16 C 4.681176 6.415652 1.303872 8.895480 5.954643 17 C 5.979698 8.013034 2.306442 7.761698 7.296502 18 C 5.196123 7.335223 1.378391 6.864399 6.497905 19 C 8.220294 10.347244 6.488971 1.162684 9.055918 20 C 5.585046 7.826866 2.462587 5.394848 6.797298 21 C 6.485838 8.745954 3.731877 4.832666 7.653252 22 C 7.216282 9.466088 4.877219 3.510044 8.270836 23 C 7.159024 9.356839 5.091051 2.592507 8.116396 24 C 6.348203 8.498225 4.251780 3.513082 7.307270 25 C 5.511309 7.695724 2.870738 4.835946 6.608257 26 C 4.061641 4.396076 4.436533 11.371207 4.692273 27 C 4.445005 4.492913 5.196916 11.546147 4.820960 28 C 5.540766 5.088468 6.546516 12.862527 5.686706 29 C 6.233795 5.569520 7.218166 13.948928 6.370595 30 C 5.967478 5.487222 6.696535 13.814742 6.273236 31 C 4.950140 4.922772 5.370146 12.591622 5.485171 32 H 2.100013 2.149920 6.310261 9.592496 1.081600 33 H 3.233526 2.147043 6.159787 12.272534 3.144870 34 H 3.195939 4.960899 1.948206 8.181635 4.320572 35 H 5.083251 6.149409 3.323127 10.952242 6.148007 36 H 6.845864 8.901778 3.349730 7.715262 8.146553 37 H 6.841764 9.064160 4.071615 5.636331 8.036678 38 H 8.041091 10.273483 5.836193 3.489287 9.063513 39 H 6.622189 8.649445 4.892462 3.495360 7.458129 40 H 5.113649 7.185530 2.522722 5.651199 6.186949 41 H 4.224862 4.530431 4.941353 10.740954 4.604357 42 H 7.184548 6.300252 8.291610 14.951848 7.201569 43 H 6.762871 6.169270 7.455340 14.724574 7.046103 44 H 3.255140 3.966814 4.099973 10.999743 4.117017 45 H 2.502611 4.183026 2.764903 9.243807 3.735768 46 H 5.630406 6.945451 2.992430 9.638434 6.652174 47 H 6.629851 7.923925 3.467624 10.533771 7.737185 48 H 6.094500 6.953718 4.181369 11.328564 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206084 4.787697 4.820754 3.915364 4.675145 18 C 6.660402 4.388100 4.276859 3.672043 4.348347 19 C 10.358183 8.983871 8.944991 8.925041 9.262456 20 C 7.370171 5.371395 5.292236 4.935459 5.478752 21 C 8.355624 6.411068 6.535333 6.147797 6.770606 22 C 9.234050 7.494129 7.604141 7.346406 7.885146 23 C 9.239060 7.691972 7.643401 7.547168 7.933271 24 C 8.355054 6.849507 6.613085 6.601598 6.869282 25 C 7.379525 5.649080 5.356434 5.239245 5.559539 26 C 3.316251 2.517183 1.524913 2.537656 2.999822 27 C 3.716689 3.582794 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084928 4.352897 5.125935 5.100761 30 C 4.405553 4.397897 3.851229 4.424035 4.641586 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221415 6.623567 7.629429 33 H 1.081168 2.865433 3.577863 4.880653 5.914856 34 H 4.332837 2.645473 1.924004 2.496190 3.096276 35 H 4.931216 2.743122 2.169646 1.093842 2.155545 36 H 8.126060 5.746090 5.880044 4.951643 5.674297 37 H 8.595708 6.557787 6.822906 6.312847 7.049853 38 H 10.069754 8.353927 8.565225 8.278072 8.865378 39 H 8.606217 7.310134 6.956998 7.078422 7.210524 40 H 6.832112 5.163037 4.640591 4.613824 4.785018 41 H 3.981559 3.819017 2.722644 3.864016 3.820953 42 H 5.553790 6.132875 5.436723 6.177139 6.065357 43 H 5.064016 5.079076 4.700319 5.098261 5.354077 44 H 2.736724 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849726 4.714994 3.515428 2.173403 1.093227 48 H 5.880574 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434065 0.000000 18 C 2.229560 1.371783 0.000000 19 C 7.741935 6.613041 5.701732 0.000000 20 C 3.596856 2.536035 1.469686 4.232171 0.000000 21 C 4.722971 3.030871 2.503319 3.718858 1.402549 22 C 5.979245 4.408029 3.774829 2.452904 2.424598 23 C 6.328364 5.208413 4.271926 1.429825 2.802349 24 C 5.543671 4.943056 3.763990 2.454114 2.424421 25 C 4.159895 3.762587 2.486172 3.720730 1.401893 26 C 3.865470 6.248565 5.763374 10.314055 6.775111 27 C 4.875677 7.243433 6.564563 10.553808 7.385978 28 C 6.130567 8.535671 7.917333 11.890656 8.766155 29 C 6.579041 8.991058 8.560671 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752481 9.104711 31 C 4.530559 6.854911 6.616140 11.508982 7.774887 32 H 6.732517 7.881489 6.995814 8.833155 7.081985 33 H 5.738242 7.638311 7.222412 11.280755 8.078417 34 H 2.456342 4.208235 3.193653 7.119453 3.801506 35 H 2.118838 4.260535 4.331868 9.807011 5.702870 36 H 3.493121 1.080434 2.214514 6.606812 2.938857 37 H 4.829092 2.744597 2.729524 4.584515 2.162162 38 H 6.867996 5.073086 4.649780 2.672766 3.408477 39 H 6.186008 5.882186 4.633842 2.675366 3.408082 40 H 3.779259 4.031215 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922747 42 H 7.643647 10.057947 9.637378 13.955934 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153362 5.022544 9.905025 6.144474 45 H 2.546481 3.916780 3.536380 8.150691 4.488625 46 H 2.767613 4.804081 4.193189 8.574682 5.087841 47 H 2.691683 4.484085 4.393339 9.424749 5.576530 48 H 3.436137 5.708151 5.405111 10.243404 6.527929 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045131 9.089735 9.051077 7.944763 6.731767 27 C 8.715143 9.626733 9.389010 8.169855 7.082019 28 C 10.098550 11.010797 10.749378 9.508539 8.444377 29 C 10.856270 11.868251 11.733483 10.547278 9.401763 30 C 10.335027 11.446582 11.474313 10.382462 9.148603 31 C 8.979827 10.114780 10.203107 9.163144 7.898183 32 H 7.841793 8.290660 8.035531 7.286056 6.779488 33 H 9.094835 10.055944 10.113122 9.207943 8.153752 34 H 5.126630 6.019101 5.867296 4.751566 3.563631 35 H 6.803735 8.074426 8.405833 7.547951 6.172323 36 H 2.933476 4.253046 5.274657 5.284445 4.287805 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269434 9.066403 8.697490 7.426861 6.440298 42 H 11.933865 12.934984 12.771598 11.564899 10.440976 43 H 11.062546 12.226341 12.337342 11.291448 10.024922 44 H 7.106647 8.266953 8.584620 7.808176 6.570874 45 H 5.425575 6.531682 6.839290 6.122477 4.929055 46 H 6.445982 7.431453 7.308706 6.148431 4.918939 47 H 6.776861 7.930188 8.081778 7.112769 5.802185 48 H 7.834090 8.936222 8.936438 7.821888 6.540005 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668387 5.665719 6.508007 7.280129 7.282968 33 H 3.139219 3.621662 4.036805 4.063080 3.627600 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040594 4.998671 5.053844 4.100499 36 H 7.302254 8.319308 9.606206 10.030536 9.211748 37 H 8.342889 9.153838 10.523878 11.167566 10.521969 38 H 10.066869 10.649192 12.035371 12.863337 12.395633 39 H 8.171906 8.212949 9.498113 10.629513 10.606111 40 H 5.914414 6.148789 7.488475 8.494819 8.333459 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976083 4.913799 4.970037 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738553 5.443709 5.226122 47 H 4.009956 4.730030 5.643921 5.965032 5.411111 48 H 2.667390 3.193272 3.931822 4.240540 3.853227 31 32 33 34 35 31 C 0.000000 32 H 6.528034 0.000000 33 H 3.133152 4.160087 0.000000 34 H 4.437306 4.951179 4.913306 0.000000 35 H 2.828817 7.122948 4.811887 3.496324 0.000000 36 H 7.851831 8.679535 8.565708 5.249571 5.203898 37 H 9.143910 8.289931 9.273593 5.652635 6.815313 38 H 11.048052 9.038327 10.897427 7.041300 8.943659 39 H 9.463322 7.351660 9.479841 5.038520 8.087409 40 H 7.142085 6.430482 7.563329 2.781878 5.629950 41 H 3.369128 5.308143 4.159718 3.167093 4.521332 42 H 3.390762 8.069717 4.830284 6.932729 6.061383 43 H 2.135737 8.075733 4.155198 6.558952 4.571773 44 H 2.797205 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582244 3.800278 2.549820 3.015033 46 H 4.249164 7.395447 6.230515 2.672558 3.062344 47 H 4.431903 8.581355 6.845223 3.908535 2.517635 48 H 3.069275 7.893229 5.738730 3.764923 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316975 0.000000 38 H 4.715534 2.459455 0.000000 39 H 6.298283 4.957897 4.302202 0.000000 40 H 4.757948 4.298370 4.957753 2.475319 0.000000 41 H 8.220110 8.819082 10.110481 7.368305 5.462763 42 H 11.093417 12.250864 13.935311 11.606004 9.513810 43 H 9.719744 11.166013 13.144041 11.567549 9.251547 44 H 6.045248 7.113574 9.073859 8.325044 6.127941 45 H 4.822894 5.519192 7.348695 6.698148 4.618167 46 H 5.815413 6.883754 8.458291 6.373346 4.036086 47 H 5.374409 6.967079 8.861962 7.529215 5.141362 48 H 6.704212 8.114516 9.926686 8.087058 5.700455 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969717 4.518986 0.000000 45 H 4.568347 7.196538 6.079198 1.773519 0.000000 46 H 3.496668 6.399377 6.061010 4.768275 4.400704 47 H 4.899461 6.879769 5.990691 4.923653 4.818292 48 H 3.557227 5.138038 4.550290 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822362177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000017 -0.000014 0.000018 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1618 1402. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000087 -0.000000970 -0.000000809 2 9 -0.000000007 -0.000000195 -0.000000191 3 9 0.000000933 0.000001278 0.000000546 4 8 0.000000202 0.000000332 0.000000106 5 7 -0.000000542 0.000000278 0.000000442 6 7 -0.000000639 0.000000335 0.000000781 7 7 -0.000000916 0.000000731 0.000000980 8 7 0.000000112 -0.000000405 -0.000000231 9 7 -0.000000310 -0.000000091 0.000000115 10 6 -0.000000891 0.000000554 0.000001077 11 6 -0.000000546 0.000000525 0.000000787 12 6 -0.000000497 -0.000000138 0.000000208 13 6 0.000000224 0.000000150 0.000000018 14 6 0.000000242 -0.000000366 -0.000000319 15 6 0.000000794 -0.000000099 -0.000000548 16 6 -0.000000027 -0.000000404 -0.000000470 17 6 -0.000000233 -0.000000968 -0.000000703 18 6 -0.000000121 -0.000000603 -0.000000517 19 6 -0.000000320 -0.000000153 -0.000000017 20 6 -0.000000154 -0.000000511 -0.000000337 21 6 -0.000000436 -0.000000741 -0.000000376 22 6 -0.000000403 -0.000000672 -0.000000292 23 6 -0.000000296 -0.000000257 -0.000000126 24 6 -0.000000012 -0.000000027 -0.000000037 25 6 0.000000111 -0.000000193 -0.000000124 26 6 0.000000299 0.000000314 0.000000125 27 6 0.000000561 0.000000699 0.000000256 28 6 0.000000717 0.000000896 0.000000394 29 6 0.000000638 0.000000769 0.000000272 30 6 0.000000431 0.000000380 0.000000056 31 6 0.000000243 0.000000169 0.000000026 32 1 -0.000000944 0.000000795 0.000001225 33 1 -0.000000562 0.000000384 0.000000702 34 1 0.000000127 0.000000173 0.000000066 35 1 0.000000163 -0.000000428 -0.000000485 36 1 -0.000000368 -0.000001250 -0.000000848 37 1 -0.000000630 -0.000001006 -0.000000522 38 1 -0.000000693 -0.000000823 -0.000000331 39 1 0.000000194 0.000000237 0.000000098 40 1 0.000000260 0.000000046 -0.000000113 41 1 0.000000594 0.000000826 0.000000365 42 1 0.000000786 0.000000923 0.000000353 43 1 0.000000349 0.000000242 0.000000003 44 1 -0.000000478 -0.000000215 0.000000096 45 1 -0.000000516 -0.000000227 0.000000097 46 1 0.000000871 0.000000062 -0.000000454 47 1 0.000000870 -0.000000372 -0.000000824 48 1 0.000000909 0.000000017 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000030 Search for a local minimum. Step number 267 out of a maximum of 270 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 267 DE= -6.18D-11 DEPred=-1.95D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.16976123D-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= 2.47670429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003153 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 3.28720 -0.00000 0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 -0.00000 0.00000 -0.00000 -0.00000 2.60478 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 0.00000 0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 -0.00000 0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59230 R30 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 0.00000 -0.00000 -0.00000 2.77730 R32 2.70198 -0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R34 2.64919 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.01108 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D105 -0.01318 -0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 -0.00000 0.00000 0.00000 0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D109 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D111 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D112 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D115 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D116 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D117 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D119 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D124 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.237410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961549 7.975977 6.687837 2 9 0 -2.023078 10.801301 2.789508 3 9 0 2.366689 9.389063 -0.064350 4 8 0 1.086732 8.437000 4.451647 5 7 0 1.114459 11.198086 5.101789 6 7 0 2.091481 10.926252 5.993005 7 7 0 2.730187 12.591060 4.598078 8 7 0 -0.482869 7.381284 6.490169 9 7 0 3.758069 4.204091 11.986488 10 6 0 3.034022 11.786254 5.648974 11 6 0 1.514382 12.187890 4.279503 12 6 0 -0.113722 10.439114 5.102063 13 6 0 -0.055710 9.197588 4.168442 14 6 0 -1.347729 8.334932 4.370520 15 6 0 -1.352022 7.106933 3.450614 16 6 0 -1.466688 7.890381 5.802418 17 6 0 -2.180339 7.281645 8.048484 18 6 0 -0.859624 7.036331 7.770413 19 6 0 2.978124 4.688841 11.273370 20 6 0 0.127341 6.443664 8.683989 21 6 0 -0.105060 6.381634 10.065758 22 6 0 0.823521 5.805776 10.917172 23 6 0 2.016627 5.283147 10.397744 24 6 0 2.264210 5.348829 9.020058 25 6 0 1.326451 5.924060 8.176592 26 6 0 0.056271 9.652058 2.717140 27 6 0 1.174318 9.306651 1.956448 28 6 0 1.280413 9.737413 0.642403 29 6 0 0.304999 10.513590 0.034951 30 6 0 -0.814914 10.866129 0.781474 31 6 0 -0.918333 10.434425 2.093900 32 1 0 3.973721 11.838119 6.182015 33 1 0 0.894709 12.578365 3.484231 34 1 0 0.938640 8.021955 5.322108 35 1 0 -2.212215 8.961747 4.133334 36 1 0 -2.730389 7.073646 8.954861 37 1 0 -1.012189 6.804228 10.485767 38 1 0 0.637338 5.764910 11.985036 39 1 0 3.188274 4.946515 8.618748 40 1 0 1.513899 5.969442 7.109677 41 1 0 1.956514 8.704840 2.401822 42 1 0 0.423448 10.832039 -0.994593 43 1 0 -1.610090 11.470825 0.359334 44 1 0 -0.937221 11.094416 4.812065 45 1 0 -0.271823 10.114800 6.132280 46 1 0 -0.462518 6.499239 3.630771 47 1 0 -2.238518 6.494175 3.634456 48 1 0 -1.357595 7.412351 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905115 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647760 4.245414 4.789462 0.000000 5 N 5.432437 3.917681 5.615126 2.836732 0.000000 6 N 5.892370 5.216091 6.255417 3.095429 1.350085 7 N 7.619839 5.391446 5.667729 4.469743 2.191957 8 N 2.556675 5.269123 7.423805 2.780963 4.364290 9 N 9.351797 12.709417 13.192520 9.045850 10.163843 10 C 7.179437 5.892447 6.231688 4.055001 2.080882 11 C 6.601079 4.081218 5.237263 3.779113 1.347518 12 C 4.085565 3.020717 5.826395 2.423343 1.443769 13 C 4.035293 2.888579 4.880697 1.401383 2.498485 14 C 2.846617 3.006438 5.880150 2.437950 3.846398 15 C 3.718256 3.812576 5.602848 2.952739 5.054448 16 C 1.739513 4.226186 7.166575 2.939954 4.253718 17 C 1.715735 6.330051 9.535971 4.994580 5.905694 18 C 2.544208 6.351224 8.793632 4.094434 5.323416 19 C 8.192198 11.590950 12.288606 8.010117 9.161437 20 C 3.984200 7.639255 9.498605 4.775619 6.034159 21 C 4.702320 8.726745 10.852339 6.096158 7.023277 22 C 6.076496 9.955768 11.653975 6.985387 7.936014 23 C 6.767347 10.230078 11.244398 6.794672 7.990465 24 C 6.296803 9.323629 9.942860 5.638585 7.133622 25 C 4.981335 8.001718 9.000081 4.499727 6.108576 26 C 5.261456 2.376907 3.625450 2.355150 3.032576 27 C 6.423561 3.626473 2.347800 2.643858 3.670733 28 C 7.592376 4.081050 1.341955 4.029755 4.695448 29 C 7.833946 3.618052 2.350530 4.942726 5.176544 30 C 6.917090 2.344368 3.608288 4.794485 4.743185 31 C 5.596691 1.356071 4.067210 3.683607 3.709828 32 H 7.954242 6.967474 6.899095 4.785028 3.122804 33 H 6.805571 3.486270 4.993075 4.257190 2.137746 34 H 4.132651 4.786502 5.737791 0.975652 3.188614 35 H 2.838791 2.285957 6.226517 3.355553 4.123819 36 H 2.450925 7.239288 10.615438 6.058719 6.829350 37 H 4.426881 8.731031 11.375551 6.594090 7.267450 38 H 6.775037 10.816690 12.700899 8.005871 8.782148 39 H 7.122246 9.768150 9.788127 5.827924 7.466716 40 H 4.922781 7.383829 7.992980 3.651909 5.615148 41 H 6.564184 4.514709 2.591989 2.242775 3.770299 42 H 8.867640 4.506202 2.593014 5.986459 6.146330 43 H 7.354614 2.554323 4.508660 5.764023 5.476170 44 H 4.164263 2.314247 6.132167 3.359784 2.074628 45 H 3.481068 3.835662 6.773970 2.735912 2.038921 46 H 4.215633 4.653043 5.478085 2.613222 5.170098 47 H 3.470108 4.394506 6.577954 3.936960 5.960059 48 H 4.611238 3.475405 4.884447 3.350817 5.266375 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409223 6.406676 0.000000 9 N 9.158974 11.224366 7.634765 0.000000 10 C 1.321493 1.358091 5.699113 9.908457 0.000000 11 C 2.204736 1.319930 5.655044 11.321342 2.084722 12 C 2.427756 3.601762 3.378377 10.062882 3.467303 13 C 3.305713 4.411514 2.978564 10.030044 4.294137 14 C 4.601691 5.898797 2.479988 10.056640 5.722395 15 C 5.736607 6.932298 3.173262 10.363430 6.779839 16 C 4.681175 6.415651 1.303872 8.895479 5.954642 17 C 5.979682 8.013018 2.306443 7.761695 7.296486 18 C 5.196122 7.335221 1.378391 6.864398 6.497904 19 C 8.220322 10.347274 6.488971 1.162684 9.055950 20 C 5.585054 7.826874 2.462587 5.394847 6.797306 21 C 6.485805 8.745920 3.731873 4.832666 7.653217 22 C 7.216260 9.466066 4.877215 3.510043 8.270812 23 C 7.159047 9.356863 5.091051 2.592507 8.116422 24 C 6.348270 8.498292 4.251783 3.513082 7.307343 25 C 5.511374 7.695786 2.870742 4.835946 6.608326 26 C 4.061642 4.396076 4.436534 11.371212 4.692274 27 C 4.445007 4.492914 5.196916 11.546151 4.820962 28 C 5.540768 5.088468 6.546517 12.862531 5.686708 29 C 6.233796 5.569519 7.218166 13.948932 6.370596 30 C 5.967478 5.487220 6.696536 13.814748 6.273236 31 C 4.950141 4.922771 5.370147 12.591628 5.485171 32 H 2.100013 2.149920 6.310272 9.592538 1.081600 33 H 3.233526 2.147043 6.159792 12.272558 3.144870 34 H 3.195948 4.960905 1.948207 8.181640 4.320580 35 H 5.083252 6.149410 3.323127 10.952243 6.148008 36 H 6.845845 8.901758 3.349730 7.715257 8.146532 37 H 6.841693 9.064088 4.071606 5.636332 8.036602 38 H 8.041046 10.273436 5.836188 3.489287 9.063463 39 H 6.622291 8.649549 4.892468 3.495359 7.458243 40 H 5.113758 7.185633 2.522731 5.651199 6.187062 41 H 4.224864 4.530432 4.941353 10.740958 4.604360 42 H 7.184549 6.300251 8.291610 14.951852 7.201570 43 H 6.762872 6.169269 7.455341 14.724580 7.046102 44 H 3.255139 3.966814 4.099978 10.999758 4.117016 45 H 2.502610 4.183026 2.764911 9.243823 3.735767 46 H 5.630408 6.945453 2.992419 9.638416 6.652177 47 H 6.629852 7.923926 3.467616 10.533754 7.737186 48 H 6.094500 6.953718 4.181362 11.328550 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447443 2.969352 2.523792 1.504031 2.481516 17 C 7.206069 4.787683 4.820748 3.915364 4.675151 18 C 6.660400 4.388097 4.276858 3.672041 4.348345 19 C 10.358207 8.983885 8.944997 8.925040 9.262443 20 C 7.370177 5.371399 5.292237 4.935458 5.478746 21 C 8.355594 6.411044 6.535318 6.147791 6.770606 22 C 9.234030 7.494113 7.604130 7.346401 7.885143 23 C 9.239079 7.691984 7.643405 7.547166 7.933260 24 C 8.355110 6.849544 6.613106 6.601600 6.869263 25 C 7.379579 5.649118 5.356456 5.239249 5.559521 26 C 3.316249 2.517183 1.524913 2.537657 2.999823 27 C 3.716688 3.582794 2.533334 3.623907 3.667927 28 C 4.391820 4.724888 3.809145 4.772100 4.662102 29 C 4.720393 5.084929 4.352898 5.125936 5.100763 30 C 4.405551 4.397897 3.851229 4.424036 4.641589 31 C 3.710742 3.113915 2.564684 3.126539 3.619525 32 H 3.128936 4.453168 5.221417 6.623569 7.629431 33 H 1.081168 2.865434 3.577861 4.880651 5.914854 34 H 4.332842 2.645476 1.924004 2.496188 3.096270 35 H 4.931216 2.743123 2.169647 1.093842 2.155545 36 H 8.126041 5.746074 5.880038 4.951644 5.674305 37 H 8.595644 6.557737 6.822875 6.312836 7.049858 38 H 10.069713 8.353897 8.565205 8.278065 8.865379 39 H 8.606304 7.310192 6.957031 7.078428 7.210500 40 H 6.832202 5.163103 4.640632 4.613831 4.784990 41 H 3.981558 3.819016 2.722644 3.864016 3.820953 42 H 5.553788 6.132876 5.436723 6.177139 6.065359 43 H 5.064014 5.079077 4.700319 5.098261 5.354079 44 H 2.736725 1.091636 2.188440 2.824576 4.233867 45 H 3.304696 1.091569 2.178220 2.725675 4.171981 46 H 6.057205 4.220068 2.781307 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174514 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229559 1.371783 0.000000 19 C 7.741934 6.613038 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722967 3.030874 2.503318 3.718858 1.402549 22 C 5.979243 4.408031 3.774829 2.452904 2.424597 23 C 6.328363 5.208411 4.271925 1.429825 2.802348 24 C 5.543672 4.943051 3.763990 2.454113 2.424421 25 C 4.159897 3.762582 2.486172 3.720730 1.401893 26 C 3.865469 6.248561 5.763373 10.314060 6.775111 27 C 4.875677 7.243430 6.564562 10.553812 7.385978 28 C 6.130567 8.535668 7.917331 11.890659 8.766155 29 C 6.579040 8.991056 8.560669 12.937364 9.560425 30 C 5.872798 8.217198 7.969606 12.752486 9.104712 31 C 4.530558 6.854907 6.616139 11.508987 7.774888 32 H 6.732517 7.881473 6.995813 8.833192 7.081995 33 H 5.738238 7.638297 7.222409 11.280776 8.078421 34 H 2.456341 4.208231 3.193651 7.119457 3.801506 35 H 2.118838 4.260535 4.331868 9.807012 5.702870 36 H 3.493121 1.080434 2.214513 6.606807 2.938855 37 H 4.829085 2.744604 2.729523 4.584516 2.162161 38 H 6.867993 5.073089 4.649780 2.672765 3.408477 39 H 6.186012 5.882180 4.633841 2.675365 3.408082 40 H 3.779264 4.031207 2.684853 4.595676 2.150788 41 H 4.893435 7.143096 6.287792 9.791645 6.922746 42 H 7.643646 10.057945 9.637376 13.955938 10.631109 43 H 6.516694 8.774818 8.669027 13.644164 9.878810 44 H 3.395140 5.153346 5.022540 9.905039 6.144476 45 H 2.546478 3.916764 3.536377 8.150706 4.488629 46 H 2.767613 4.804087 4.193184 8.574665 5.087832 47 H 2.691685 4.484097 4.393338 9.424733 5.576524 48 H 3.436137 5.708157 5.405109 10.243391 6.527922 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414031 2.788854 2.412598 1.386261 0.000000 26 C 8.045116 9.089724 9.051080 7.944782 6.731786 27 C 8.715128 9.626721 9.389012 8.169873 7.082038 28 C 10.098535 11.010785 10.749380 9.508556 8.444394 29 C 10.856256 11.868239 11.733486 10.547295 9.401780 30 C 10.335014 11.446571 11.474317 10.382479 9.148620 31 C 8.979813 10.114770 10.203111 9.163162 7.898201 32 H 7.841756 8.290635 8.035561 7.286138 6.779563 33 H 9.094807 10.055926 10.113138 9.207992 8.153798 34 H 5.126614 6.019089 5.867299 4.751587 3.563655 35 H 6.803730 8.074423 8.405834 7.547956 6.172328 36 H 2.933483 4.253049 5.274652 5.284436 4.287796 37 H 1.085301 2.133740 3.390452 3.873149 3.402385 38 H 2.148286 1.084744 2.157320 3.407481 3.873558 39 H 3.872913 3.407805 2.156596 1.084805 2.148833 40 H 3.395489 3.873038 3.396339 2.144222 1.084207 41 H 8.269419 9.066390 8.697492 7.426880 6.440317 42 H 11.933851 12.934973 12.771600 11.564915 10.440992 43 H 11.062533 12.226331 12.337346 11.291465 10.024938 44 H 7.106624 8.266938 8.584630 7.808210 6.570908 45 H 5.425550 6.531666 6.839302 6.122517 4.929096 46 H 6.445980 7.431448 7.308690 6.148407 4.918915 47 H 6.776869 7.930190 8.081764 7.112741 5.802157 48 H 7.834088 8.936217 8.936426 7.821871 6.539989 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668389 5.665722 6.508009 7.280131 7.282969 33 H 3.139216 3.621658 4.036801 4.063075 3.627596 34 H 3.197135 3.610216 4.995923 5.879097 5.637520 35 H 2.761913 4.040594 4.998670 5.053843 4.100498 36 H 7.302249 8.319305 9.606204 10.030533 9.211744 37 H 8.342860 9.153809 10.523850 11.167538 10.521942 38 H 10.066849 10.649172 12.035350 12.863318 12.395615 39 H 8.171937 8.212981 9.498143 10.629543 10.606140 40 H 5.914450 6.148825 7.488508 8.494850 8.333490 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730592 3.976084 4.913801 4.970039 4.038902 45 H 3.461930 4.492439 5.717570 6.137522 5.430522 46 H 3.323271 3.655702 4.738557 5.443714 5.226127 47 H 4.009957 4.730030 5.643922 5.965033 5.411112 48 H 2.667390 3.193271 3.931822 4.240541 3.853230 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133149 4.160086 0.000000 34 H 4.437306 4.951188 4.913308 0.000000 35 H 2.828816 7.122950 4.811885 3.496324 0.000000 36 H 7.851826 8.679514 8.565691 5.249567 5.203898 37 H 9.143882 8.289851 9.273534 5.652607 6.815304 38 H 11.048034 9.038272 10.897390 7.041281 8.943654 39 H 9.463351 7.351789 9.479918 5.038553 8.087417 40 H 7.142118 6.430603 7.563407 2.781930 5.629959 41 H 3.369128 5.308147 4.159715 3.167092 4.521331 42 H 3.390762 8.069718 4.830280 6.932728 6.061382 43 H 2.135737 8.075733 4.155195 6.558952 4.571772 44 H 2.797206 5.152398 2.705774 3.635796 2.575765 45 H 4.102274 4.582242 3.800278 2.549823 3.015036 46 H 4.249168 7.395451 6.230514 2.672550 3.062344 47 H 4.431904 8.581358 6.845221 3.908531 2.517634 48 H 3.069277 7.893230 5.738728 3.764916 2.475974 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.715541 2.459457 0.000000 39 H 6.298272 4.957898 4.302202 0.000000 40 H 4.757935 4.298369 4.957754 2.475320 0.000000 41 H 8.220108 8.819053 10.110460 7.368338 5.462802 42 H 11.093415 12.250837 13.935291 11.606033 9.513839 43 H 9.719740 11.165987 13.144023 11.567577 9.251576 44 H 6.045230 7.113525 9.073830 8.325097 6.127999 45 H 4.822875 5.519138 7.348664 6.698206 4.618236 46 H 5.815420 6.883758 8.458289 6.373315 4.036049 47 H 5.374424 6.967100 8.861972 7.529176 5.141316 48 H 6.704220 8.114518 9.926684 8.087036 5.700432 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460162 5.969718 4.518987 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496670 6.399382 6.061014 4.768275 4.400703 47 H 4.899461 6.879770 5.990692 4.923652 4.818292 48 H 3.557225 5.138040 4.550294 4.421019 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303388 0.0722004 0.0654489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2820270987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000014 0.000011 -0.000015 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2220 1099. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 369. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000226 -0.000000983 -0.000000707 2 9 0.000000020 -0.000000197 -0.000000166 3 9 0.000000955 0.000001261 0.000000547 4 8 0.000000244 0.000000310 0.000000180 5 7 -0.000000528 0.000000158 0.000000707 6 7 -0.000000836 0.000000432 0.000000495 7 7 -0.000000616 0.000000769 0.000001120 8 7 0.000000034 -0.000000304 -0.000000364 9 7 -0.000000320 -0.000000075 0.000000109 10 6 -0.000000807 0.000000614 0.000001059 11 6 -0.000000824 0.000000281 0.000000804 12 6 -0.000000271 0.000000068 0.000000174 13 6 0.000000057 0.000000033 0.000000031 14 6 0.000000283 -0.000000201 -0.000000470 15 6 0.000000743 -0.000000123 -0.000000553 16 6 0.000000266 -0.000000581 -0.000000359 17 6 -0.000000292 -0.000000984 -0.000000670 18 6 -0.000000105 -0.000000568 -0.000000612 19 6 -0.000000494 -0.000000046 -0.000000188 20 6 -0.000000210 -0.000000505 -0.000000244 21 6 -0.000000412 -0.000000800 -0.000000309 22 6 -0.000000393 -0.000000712 -0.000000361 23 6 -0.000000148 -0.000000346 0.000000041 24 6 0.000000075 -0.000000053 0.000000176 25 6 0.000000087 -0.000000117 -0.000000237 26 6 0.000000285 0.000000317 0.000000093 27 6 0.000000546 0.000000684 0.000000303 28 6 0.000000720 0.000000913 0.000000342 29 6 0.000000655 0.000000749 0.000000272 30 6 0.000000396 0.000000381 0.000000112 31 6 0.000000216 0.000000178 -0.000000017 32 1 -0.000000950 0.000000787 0.000001220 33 1 -0.000000592 0.000000461 0.000000638 34 1 0.000000164 0.000000166 0.000000040 35 1 0.000000165 -0.000000415 -0.000000472 36 1 -0.000000389 -0.000001226 -0.000000858 37 1 -0.000000630 -0.000001078 -0.000000549 38 1 -0.000000716 -0.000000857 -0.000000386 39 1 0.000000196 0.000000296 0.000000077 40 1 0.000000286 0.000000084 -0.000000111 41 1 0.000000596 0.000000819 0.000000365 42 1 0.000000794 0.000000932 0.000000336 43 1 0.000000356 0.000000246 0.000000012 44 1 -0.000000509 -0.000000229 0.000000093 45 1 -0.000000540 -0.000000253 0.000000063 46 1 0.000000889 0.000000064 -0.000000442 47 1 0.000000875 -0.000000371 -0.000000820 48 1 0.000000908 0.000000023 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000055 Search for a local minimum. Step number 268 out of a maximum of 270 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 268 DE= 8.46D-11 DEPred=-1.24D-11 R=-6.84D+00 Trust test=-6.84D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-6.65870337D-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= 2.47670434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005376 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 0.00000 0.00000 0.00000 0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 -0.00000 0.00000 -0.00000 -0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 -0.00000 0.00000 -0.00000 -0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 -0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 -0.00000 -0.00000 2.06289 R20 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 -0.00000 0.00000 -0.00000 -0.00000 2.70198 R33 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 -0.00000 0.00000 -0.00000 -0.00000 2.64996 R38 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 -0.00000 0.00000 -0.00000 -0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 -0.00000 -0.00000 2.63750 R44 2.63912 0.00000 0.00000 -0.00000 -0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 -0.00000 0.00000 -0.00000 -0.00000 1.91340 A4 2.10557 -0.00000 0.00000 0.00000 0.00000 2.10557 A5 2.26363 0.00000 0.00000 -0.00000 -0.00000 2.26363 A6 1.78572 0.00000 0.00000 0.00000 0.00000 1.78572 A7 1.78424 -0.00000 0.00000 -0.00000 -0.00000 1.78424 A8 1.96209 -0.00000 0.00000 0.00000 0.00000 1.96209 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.12066 0.00000 0.00000 -0.00000 -0.00000 2.12066 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92885 -0.00000 0.00000 -0.00000 -0.00000 1.92885 A13 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A14 2.20826 -0.00000 0.00000 -0.00000 -0.00000 2.20826 A15 1.96925 -0.00000 0.00000 -0.00000 -0.00000 1.96925 A16 1.90298 0.00000 0.00000 0.00000 0.00000 1.90298 A17 1.85415 0.00000 0.00000 0.00000 0.00000 1.85415 A18 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A19 1.91236 0.00000 0.00000 -0.00000 -0.00000 1.91235 A20 1.89633 -0.00000 0.00000 -0.00000 -0.00000 1.89633 A21 1.92040 -0.00000 0.00000 0.00000 0.00000 1.92040 A22 1.92559 -0.00000 0.00000 0.00000 0.00000 1.92559 A23 1.86944 0.00000 0.00000 -0.00000 -0.00000 1.86944 A24 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A25 1.91380 -0.00000 0.00000 -0.00000 -0.00000 1.91380 A26 1.92563 -0.00000 0.00000 -0.00000 -0.00000 1.92563 A27 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A28 1.92921 0.00000 0.00000 0.00000 0.00000 1.92921 A29 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A30 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A31 1.90330 0.00000 0.00000 -0.00000 -0.00000 1.90330 A32 1.88947 -0.00000 0.00000 -0.00000 -0.00000 1.88947 A33 1.92210 -0.00000 0.00000 -0.00000 -0.00000 1.92210 A34 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A35 1.93046 -0.00000 0.00000 0.00000 0.00000 1.93046 A36 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A37 1.89445 0.00000 0.00000 0.00000 0.00000 1.89445 A38 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A39 1.98138 0.00000 0.00000 -0.00000 -0.00000 1.98138 A40 2.13888 -0.00000 0.00000 -0.00000 -0.00000 2.13888 A41 2.16265 0.00000 0.00000 0.00000 0.00000 2.16265 A42 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A43 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A44 2.24692 0.00000 0.00000 0.00000 0.00000 2.24692 A45 1.98961 0.00000 0.00000 -0.00000 -0.00000 1.98961 A46 2.08831 0.00000 0.00000 -0.00000 -0.00000 2.08830 A47 2.20515 -0.00000 0.00000 0.00000 0.00000 2.20515 A48 2.11643 0.00000 0.00000 0.00000 0.00000 2.11643 A49 2.09311 0.00000 0.00000 0.00000 0.00000 2.09312 A50 2.07363 -0.00000 0.00000 -0.00000 -0.00000 2.07363 A51 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A52 2.09733 -0.00000 0.00000 0.00000 0.00000 2.09733 A53 2.07637 0.00000 0.00000 -0.00000 -0.00000 2.07637 A54 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A55 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A56 2.09052 -0.00000 0.00000 0.00000 0.00000 2.09052 A57 2.09464 -0.00000 0.00000 0.00000 0.00000 2.09464 A58 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09758 A59 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A60 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A61 2.09073 0.00000 0.00000 0.00000 0.00000 2.09073 A62 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A65 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A66 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A68 2.04254 0.00000 0.00000 0.00000 0.00000 2.04254 A69 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A70 2.08525 0.00000 0.00000 0.00000 0.00000 2.08525 A71 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A72 2.07178 -0.00000 0.00000 -0.00000 -0.00000 2.07178 A73 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A74 2.13541 -0.00000 0.00000 -0.00000 -0.00000 2.13541 A75 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A76 2.09850 -0.00000 0.00000 0.00000 0.00000 2.09850 A77 2.12121 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.520960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961567 7.975947 6.687829 2 9 0 -2.023070 10.801323 2.789519 3 9 0 2.366666 9.389037 -0.064364 4 8 0 1.086722 8.436985 4.451639 5 7 0 1.114485 11.198067 5.101788 6 7 0 2.091507 10.926215 5.992997 7 7 0 2.730230 12.591019 4.598072 8 7 0 -0.482874 7.381299 6.490175 9 7 0 3.758089 4.204150 11.986500 10 6 0 3.034059 11.786205 5.648964 11 6 0 1.514418 12.187867 4.279503 12 6 0 -0.113707 10.439112 5.102064 13 6 0 -0.055713 9.197586 4.168441 14 6 0 -1.347739 8.334944 4.370524 15 6 0 -1.352054 7.106949 3.450613 16 6 0 -1.466697 7.890385 5.802420 17 6 0 -2.180356 7.281613 8.048474 18 6 0 -0.859634 7.036325 7.770413 19 6 0 2.978139 4.688887 11.273380 20 6 0 0.127336 6.443669 8.683991 21 6 0 -0.105105 6.381558 10.065750 22 6 0 0.823482 5.805713 10.917165 23 6 0 2.016635 5.283179 10.397751 24 6 0 2.264257 5.348940 9.020077 25 6 0 1.326491 5.924157 8.176608 26 6 0 0.056266 9.652057 2.717139 27 6 0 1.174305 9.306638 1.956440 28 6 0 1.280397 9.737399 0.642395 29 6 0 0.304989 10.513589 0.034950 30 6 0 -0.814916 10.866139 0.781480 31 6 0 -0.918333 10.434435 2.093905 32 1 0 3.973762 11.838055 6.182001 33 1 0 0.894746 12.578354 3.484235 34 1 0 0.938632 8.021949 5.322105 35 1 0 -2.212220 8.961769 4.133347 36 1 0 -2.730410 7.073601 8.954845 37 1 0 -1.012273 6.804076 10.485752 38 1 0 0.637266 5.764785 11.985022 39 1 0 3.188357 4.946699 8.618776 40 1 0 1.513971 5.969598 7.109701 41 1 0 1.956496 8.704817 2.401810 42 1 0 0.423436 10.832038 -0.994595 43 1 0 -1.610087 11.470845 0.359345 44 1 0 -0.937197 11.094425 4.812068 45 1 0 -0.271810 10.114798 6.132281 46 1 0 -0.462553 6.499246 3.630759 47 1 0 -2.238553 6.494198 3.634461 48 1 0 -1.357633 7.412371 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905134 0.000000 3 F 8.716593 5.423004 0.000000 4 O 4.647768 4.245414 4.789462 0.000000 5 N 5.432474 3.917683 5.615129 2.836730 0.000000 6 N 5.892404 5.216091 6.255418 3.095423 1.350085 7 N 7.619877 5.391450 5.667730 4.469738 2.191958 8 N 2.556675 5.269119 7.423804 2.780959 4.364275 9 N 9.351799 12.709404 13.192514 9.045840 10.163797 10 C 7.179473 5.892450 6.231688 4.054995 2.080883 11 C 6.601117 4.081222 5.237266 3.779110 1.347518 12 C 4.085601 3.020716 5.826395 2.423344 1.443769 13 C 4.035307 2.888579 4.880697 1.401383 2.498485 14 C 2.846615 3.006438 5.880148 2.437949 3.846397 15 C 3.718233 3.812572 5.602844 2.952741 5.054448 16 C 1.739513 4.226190 7.166574 2.939954 4.253721 17 C 1.715735 6.330063 9.535973 4.994587 5.905721 18 C 2.544209 6.351227 8.793633 4.094436 5.323420 19 C 8.192200 11.590938 12.288602 8.010108 9.161396 20 C 3.984201 7.639253 9.498605 4.775618 6.034148 21 C 4.702319 8.726766 10.852363 6.096185 7.023323 22 C 6.076495 9.955782 11.653995 6.985407 7.936042 23 C 6.767349 10.230069 11.244396 6.794665 7.990432 24 C 6.296807 9.323599 9.942833 5.638549 7.133530 25 C 4.981340 8.001689 9.000054 4.499687 6.108485 26 C 5.261467 2.376907 3.625450 2.355150 3.032577 27 C 6.423566 3.626473 2.347800 2.643858 3.670735 28 C 7.592380 4.081050 1.341955 4.029755 4.695451 29 C 7.833952 3.618052 2.350530 4.942726 5.176548 30 C 6.917101 2.344368 3.608288 4.794485 4.743188 31 C 5.596704 1.356071 4.067210 3.683607 3.709830 32 H 7.954277 6.967476 6.899095 4.785021 3.122804 33 H 6.805609 3.486276 4.993079 4.257190 2.137746 34 H 4.132659 4.786501 5.737792 0.975652 3.188603 35 H 2.838793 2.285958 6.226518 3.355552 4.123818 36 H 2.450924 7.239301 10.615440 6.058727 6.829384 37 H 4.426878 8.731076 11.375596 6.594141 7.267552 38 H 6.775034 10.816717 12.700934 8.005905 8.782209 39 H 7.122251 9.768102 9.788077 5.827863 7.466575 40 H 4.922789 7.383779 7.992925 3.651826 5.614997 41 H 6.564187 4.514709 2.591989 2.242775 3.770300 42 H 8.867645 4.506202 2.593014 5.986459 6.146333 43 H 7.354626 2.554323 4.508660 5.764023 5.476173 44 H 4.164307 2.314245 6.132165 3.359784 2.074627 45 H 3.481107 3.835659 6.773971 2.735913 2.038921 46 H 4.215612 4.653038 5.478075 2.613222 5.170096 47 H 3.470070 4.394506 6.577951 3.936960 5.960058 48 H 4.611216 3.475399 4.884447 3.350822 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409202 6.406659 0.000000 9 N 9.158916 11.224301 7.634765 0.000000 10 C 1.321493 1.358091 5.699093 9.908388 0.000000 11 C 2.204736 1.319930 5.655029 11.321290 2.084722 12 C 2.427756 3.601762 3.378366 10.062853 3.467303 13 C 3.305710 4.411513 2.978559 10.030032 4.294134 14 C 4.601687 5.898795 2.479990 10.056641 5.722392 15 C 5.736604 6.932296 3.173276 10.363454 6.779836 16 C 4.681175 6.415653 1.303872 8.895480 5.954642 17 C 5.979709 8.013046 2.306442 7.761698 7.296514 18 C 5.196122 7.335223 1.378391 6.864399 6.497903 19 C 8.220269 10.347216 6.488971 1.162684 9.055888 20 C 5.585037 7.826858 2.462587 5.394848 6.797288 21 C 6.485856 8.745972 3.731880 4.832665 7.653271 22 C 7.216291 9.466097 4.877220 3.510043 8.270845 23 C 7.159003 9.356817 5.091051 2.592506 8.116371 24 C 6.348154 8.498174 4.251778 3.513082 7.307214 25 C 5.511261 7.695677 2.870735 4.835946 6.608206 26 C 4.061642 4.396077 4.436532 11.371202 4.692274 27 C 4.445006 4.492914 5.196915 11.546143 4.820961 28 C 5.540769 5.088471 6.546516 12.862524 5.686709 29 C 6.233798 5.569524 7.218165 13.948924 6.370599 30 C 5.967480 5.487225 6.696534 13.814737 6.273239 31 C 4.950141 4.922775 5.370145 12.591616 5.485173 32 H 2.100013 2.149920 6.310250 9.592457 1.081600 33 H 3.233526 2.147043 6.159781 12.272512 3.144870 34 H 3.195932 4.960892 1.948204 8.181631 4.320564 35 H 5.083249 6.149409 3.323126 10.952240 6.148006 36 H 6.845879 8.901795 3.349730 7.715264 8.146569 37 H 6.841807 9.064205 4.071619 5.636330 8.036724 38 H 8.041116 10.273509 5.836195 3.489286 9.063539 39 H 6.622115 8.649368 4.892459 3.495360 7.458045 40 H 5.113573 7.185456 2.522717 5.651198 6.186868 41 H 4.224863 4.530430 4.941352 10.740951 4.604358 42 H 7.184551 6.300257 8.291609 14.951844 7.201573 43 H 6.762874 6.169274 7.455339 14.724569 7.046106 44 H 3.255140 3.966814 4.099970 10.999731 4.117017 45 H 2.502612 4.183026 2.764897 9.243794 3.735768 46 H 5.630404 6.945448 2.992438 9.638448 6.652171 47 H 6.629848 7.923924 3.467630 10.533784 7.737183 48 H 6.094500 6.953718 4.181375 11.328575 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526963 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546666 1.566627 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447446 2.969358 2.523794 1.504031 2.481515 17 C 7.206096 4.787710 4.820759 3.915364 4.675139 18 C 6.660403 4.388103 4.276861 3.672043 4.348349 19 C 10.358161 8.983859 8.944986 8.925042 9.262466 20 C 7.370165 5.371393 5.292236 4.935460 5.478757 21 C 8.355641 6.411084 6.535343 6.147801 6.770607 22 C 9.234059 7.494138 7.604148 7.346409 7.885149 23 C 9.239043 7.691963 7.643397 7.547169 7.933280 24 C 8.355012 6.849481 6.613071 6.601597 6.869296 25 C 7.379486 5.649054 5.356419 5.239244 5.559553 26 C 3.316251 2.517183 1.524913 2.537656 2.999820 27 C 3.716689 3.582795 2.533334 3.623906 3.667924 28 C 4.391823 4.724889 3.809145 4.772099 4.662098 29 C 4.720398 5.084929 4.352898 5.125935 5.100759 30 C 4.405556 4.397897 3.851229 4.424035 4.641584 31 C 3.710746 3.113914 2.564684 3.126539 3.619521 32 H 3.128936 4.453168 5.221414 6.623564 7.629427 33 H 1.081168 2.865433 3.577863 4.880654 5.914856 34 H 4.332831 2.645470 1.924003 2.496191 3.096280 35 H 4.931217 2.743121 2.169646 1.093842 2.155545 36 H 8.126076 5.746105 5.880050 4.951643 5.674289 37 H 8.595749 6.557820 6.822926 6.312853 7.049849 38 H 10.069777 8.353945 8.565237 8.278076 8.865378 39 H 8.606153 7.310095 6.956976 7.078419 7.210542 40 H 6.832049 5.162992 4.640563 4.613820 4.785038 41 H 3.981558 3.819017 2.722644 3.864015 3.820951 42 H 5.553793 6.132876 5.436723 6.177139 6.065354 43 H 5.064019 5.079076 4.700319 5.098261 5.354075 44 H 2.736724 1.091636 2.188440 2.824578 4.233867 45 H 3.304696 1.091569 2.178220 2.725673 4.171981 46 H 6.057202 4.220068 2.781305 2.168085 1.092230 47 H 6.849725 4.714994 3.515427 2.173403 1.093227 48 H 5.880574 4.242860 2.829181 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613041 5.701732 0.000000 20 C 3.596857 2.536035 1.469686 4.232171 0.000000 21 C 4.722973 3.030869 2.503319 3.718857 1.402549 22 C 5.979247 4.408028 3.774829 2.452903 2.424598 23 C 6.328364 5.208414 4.271926 1.429824 2.802350 24 C 5.543670 4.943058 3.763991 2.454113 2.424421 25 C 4.159894 3.762589 2.486173 3.720730 1.401893 26 C 3.865470 6.248568 5.763375 10.314051 6.775111 27 C 4.875676 7.243434 6.564564 10.553805 7.385978 28 C 6.130566 8.535672 7.917333 11.890653 8.766155 29 C 6.579041 8.991061 8.560671 12.937356 9.560425 30 C 5.872800 8.217205 7.969609 12.752477 9.104711 31 C 4.530560 6.854916 6.616142 11.508977 7.774887 32 H 6.732515 7.881500 6.995811 8.833120 7.081973 33 H 5.738244 7.638324 7.222414 11.280736 8.078412 34 H 2.456342 4.208238 3.193654 7.119449 3.801506 35 H 2.118839 4.260535 4.331868 9.807009 5.702869 36 H 3.493121 1.080434 2.214514 6.606814 2.938858 37 H 4.829096 2.744592 2.729525 4.584514 2.162162 38 H 6.867998 5.073083 4.649780 2.672765 3.408477 39 H 6.186006 5.882189 4.633842 2.675366 3.408082 40 H 3.779257 4.031219 2.684855 4.595675 2.150788 41 H 4.893434 7.143099 6.287794 9.791639 6.922746 42 H 7.643647 10.057949 9.637378 13.955931 10.631109 43 H 6.516696 8.774827 8.669030 13.644154 9.878810 44 H 3.395149 5.153377 5.022548 9.905015 6.144473 45 H 2.546483 3.916794 3.536384 8.150679 4.488622 46 H 2.767613 4.804076 4.193192 8.574696 5.087849 47 H 2.691682 4.484074 4.393338 9.424761 5.576535 48 H 3.436137 5.708145 5.405113 10.243414 6.527934 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788119 2.425576 1.401295 0.000000 25 C 2.414030 2.788853 2.412598 1.386261 0.000000 26 C 8.045140 9.089742 9.051074 7.944751 6.731754 27 C 8.715152 9.626741 9.389008 8.169842 7.082007 28 C 10.098559 11.010805 10.749376 9.508528 8.444365 29 C 10.856280 11.868258 11.733481 10.547267 9.401752 30 C 10.335036 11.446588 11.474311 10.382450 9.148592 31 C 8.979836 10.114786 10.203104 9.163132 7.898171 32 H 7.841812 8.290669 8.035502 7.285992 6.779431 33 H 9.094852 10.055953 10.113107 9.207906 8.153718 34 H 5.126640 6.019108 5.867293 4.751552 3.563615 35 H 6.803737 8.074427 8.405832 7.547948 6.172320 36 H 2.933472 4.253044 5.274659 5.284450 4.287810 37 H 1.085300 2.133739 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873557 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873037 3.396339 2.144221 1.084207 41 H 8.269444 9.066411 8.697488 7.426849 6.440285 42 H 11.933874 12.934991 12.771596 11.564888 10.440966 43 H 11.062555 12.226347 12.337339 11.291437 10.024911 44 H 7.106663 8.266963 8.584612 7.808152 6.570851 45 H 5.425592 6.531692 6.839281 6.122451 4.929028 46 H 6.445985 7.431459 7.308719 6.148450 4.918957 47 H 6.776856 7.930187 8.081788 7.112790 5.802205 48 H 7.834092 8.936226 8.936447 7.821902 6.540017 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508010 7.280133 7.282972 33 H 3.139220 3.621662 4.036806 4.063082 3.627604 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761914 4.040595 4.998672 5.053844 4.100500 36 H 7.302258 8.319310 9.606207 10.030538 9.211752 37 H 8.342908 9.153857 10.523896 11.167584 10.521987 38 H 10.066881 10.649205 12.035384 12.863350 12.395645 39 H 8.171885 8.212928 9.498093 10.629494 10.606091 40 H 5.914389 6.148764 7.488453 8.494798 8.333439 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730590 3.976083 4.913799 4.970036 4.038900 45 H 3.461929 4.492439 5.717571 6.137522 5.430520 46 H 3.323265 3.655693 4.738547 5.443704 5.226118 47 H 4.009955 4.730028 5.643919 5.965030 5.411110 48 H 2.667389 3.193272 3.931821 4.240537 3.853224 31 32 33 34 35 31 C 0.000000 32 H 6.528036 0.000000 33 H 3.133155 4.160087 0.000000 34 H 4.437306 4.951171 4.913301 0.000000 35 H 2.828818 7.122947 4.811889 3.496324 0.000000 36 H 7.851836 8.679551 8.565725 5.249575 5.203898 37 H 9.143928 8.289979 9.273632 5.652654 6.815319 38 H 11.048063 9.038355 10.897450 7.041311 8.943662 39 H 9.463302 7.351565 9.479785 5.038498 8.087404 40 H 7.142064 6.430395 7.563273 2.781844 5.629945 41 H 3.369128 5.308143 4.159717 3.167093 4.521332 42 H 3.390762 8.069722 4.830287 6.932729 6.061384 43 H 2.135737 8.075737 4.155202 6.558952 4.571774 44 H 2.797204 5.152399 2.705773 3.635792 2.575765 45 H 4.102272 4.582244 3.800278 2.549818 3.015030 46 H 4.249161 7.395444 6.230512 2.672563 3.062344 47 H 4.431902 8.581353 6.845224 3.908538 2.517635 48 H 3.069272 7.893229 5.738731 3.764928 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316962 0.000000 38 H 4.715529 2.459454 0.000000 39 H 6.298290 4.957897 4.302202 0.000000 40 H 4.757956 4.298370 4.957753 2.475318 0.000000 41 H 8.220111 8.819100 10.110495 7.368283 5.462736 42 H 11.093419 12.250882 13.935323 11.605985 9.513790 43 H 9.719749 11.166031 13.144052 11.567530 9.251528 44 H 6.045266 7.113608 9.073878 8.325008 6.127903 45 H 4.822910 5.519228 7.348715 6.698109 4.618121 46 H 5.815406 6.883752 8.458294 6.373371 4.036113 47 H 5.374395 6.967064 8.861955 7.529244 5.141395 48 H 6.704204 8.114514 9.926688 8.087075 5.700473 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969716 4.518984 0.000000 45 H 4.568348 7.196538 6.079197 1.773519 0.000000 46 H 3.496663 6.399372 6.061006 4.768275 4.400705 47 H 4.899459 6.879767 5.990690 4.923654 4.818291 48 H 3.557227 5.138035 4.550287 4.421017 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303386 0.0722007 0.0654487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2824101673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= -0.000021 -0.000020 0.000026 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2272 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1365 253. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000000969 -0.000000879 2 9 0.000000004 -0.000000204 -0.000000200 3 9 0.000000938 0.000001286 0.000000539 4 8 0.000000199 0.000000359 0.000000093 5 7 -0.000000606 0.000000358 0.000000275 6 7 -0.000000480 0.000000277 0.000000981 7 7 -0.000001093 0.000000612 0.000000988 8 7 0.000000088 -0.000000376 -0.000000300 9 7 -0.000000291 -0.000000111 0.000000129 10 6 -0.000000873 0.000000600 0.000001023 11 6 -0.000000397 0.000000713 0.000000738 12 6 -0.000000586 -0.000000262 0.000000185 13 6 0.000000229 0.000000201 -0.000000029 14 6 0.000000211 -0.000000374 -0.000000215 15 6 0.000000805 -0.000000121 -0.000000534 16 6 -0.000000232 -0.000000343 -0.000000672 17 6 -0.000000243 -0.000000947 -0.000000714 18 6 -0.000000115 -0.000000690 -0.000000283 19 6 -0.000000212 -0.000000212 0.000000095 20 6 -0.000000087 -0.000000514 -0.000000425 21 6 -0.000000505 -0.000000694 -0.000000454 22 6 -0.000000431 -0.000000645 -0.000000220 23 6 -0.000000283 -0.000000259 -0.000000214 24 6 -0.000000070 -0.000000001 -0.000000188 25 6 0.000000116 -0.000000216 -0.000000050 26 6 0.000000316 0.000000325 0.000000107 27 6 0.000000541 0.000000716 0.000000255 28 6 0.000000710 0.000000874 0.000000446 29 6 0.000000641 0.000000780 0.000000259 30 6 0.000000433 0.000000374 0.000000055 31 6 0.000000260 0.000000146 0.000000076 32 1 -0.000000973 0.000000790 0.000001225 33 1 -0.000000546 0.000000343 0.000000749 34 1 0.000000148 0.000000164 0.000000083 35 1 0.000000185 -0.000000462 -0.000000469 36 1 -0.000000357 -0.000001264 -0.000000812 37 1 -0.000000662 -0.000000965 -0.000000499 38 1 -0.000000697 -0.000000816 -0.000000270 39 1 0.000000185 0.000000218 0.000000110 40 1 0.000000248 0.000000033 -0.000000121 41 1 0.000000592 0.000000837 0.000000364 42 1 0.000000786 0.000000925 0.000000351 43 1 0.000000342 0.000000244 -0.000000002 44 1 -0.000000459 -0.000000208 0.000000092 45 1 -0.000000508 -0.000000216 0.000000148 46 1 0.000000849 0.000000061 -0.000000471 47 1 0.000000878 -0.000000374 -0.000000835 48 1 0.000000913 0.000000007 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000065 Search for a local minimum. Step number 269 out of a maximum of 270 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 269 DE= -2.41D-11 DEPred=-3.52D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.50293604D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45584 0.54416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002933 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 3.28720 -0.00000 -0.00000 -0.00000 -0.00000 3.28720 R2 3.24227 0.00000 0.00000 0.00000 0.00000 3.24227 R3 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R4 2.53593 -0.00000 -0.00000 0.00000 -0.00000 2.53593 R5 2.64823 -0.00000 -0.00000 -0.00000 -0.00000 2.64823 R6 1.84372 0.00000 0.00000 -0.00000 0.00000 1.84372 R7 2.55129 0.00000 0.00000 0.00000 0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 0.00000 0.00000 0.00000 0.00000 2.72833 R10 2.49726 -0.00000 -0.00000 -0.00000 -0.00000 2.49726 R11 2.56642 0.00000 0.00000 0.00000 0.00000 2.56642 R12 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R13 2.46396 0.00000 0.00000 0.00000 0.00000 2.46396 R14 2.60478 0.00000 -0.00000 0.00000 -0.00000 2.60478 R15 2.19715 0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93754 -0.00000 -0.00000 -0.00000 -0.00000 2.93754 R19 2.06289 -0.00000 0.00000 -0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 0.00000 0.00000 0.00000 0.00000 2.96050 R22 2.88167 -0.00000 -0.00000 -0.00000 -0.00000 2.88167 R23 2.89950 0.00000 -0.00000 -0.00000 -0.00000 2.89950 R24 2.84221 -0.00000 -0.00000 -0.00000 -0.00000 2.84221 R25 2.06706 -0.00000 -0.00000 -0.00000 -0.00000 2.06706 R26 2.06402 -0.00000 -0.00000 -0.00000 -0.00000 2.06402 R27 2.06590 -0.00000 0.00000 0.00000 0.00000 2.06590 R28 2.06497 -0.00000 0.00000 -0.00000 0.00000 2.06497 R29 2.59230 -0.00000 -0.00000 0.00000 -0.00000 2.59230 R30 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R31 2.77730 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.539473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975964 6.687834 2 9 0 -2.023074 10.801311 2.789513 3 9 0 2.366679 9.389051 -0.064356 4 8 0 1.086728 8.436993 4.451643 5 7 0 1.114471 11.198077 5.101789 6 7 0 2.091493 10.926235 5.993000 7 7 0 2.730206 12.591042 4.598074 8 7 0 -0.482871 7.381291 6.490172 9 7 0 3.758078 4.204117 11.986493 10 6 0 3.034039 11.786232 5.648968 11 6 0 1.514398 12.187880 4.279503 12 6 0 -0.113715 10.439113 5.102064 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347734 8.334937 4.370522 15 6 0 -1.352036 7.106940 3.450613 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180347 7.281631 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978131 4.688861 11.273375 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105081 6.381599 10.065754 22 6 0 0.823503 5.805747 10.917169 23 6 0 2.016631 5.283161 10.397747 24 6 0 2.264232 5.348879 9.020067 25 6 0 1.326469 5.924104 8.176599 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174312 9.306645 1.956445 28 6 0 1.280406 9.737407 0.642400 29 6 0 0.304995 10.513589 0.034951 30 6 0 -0.814915 10.866133 0.781477 31 6 0 -0.918333 10.434429 2.093903 32 1 0 3.973740 11.838090 6.182007 33 1 0 0.894725 12.578360 3.484233 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212217 8.961757 4.133339 36 1 0 -2.730398 7.073626 8.954854 37 1 0 -1.012227 6.804159 10.485761 38 1 0 0.637305 5.764852 11.985029 39 1 0 3.188312 4.946599 8.618761 40 1 0 1.513932 5.969513 7.109688 41 1 0 1.956506 8.704829 2.401816 42 1 0 0.423443 10.832039 -0.994594 43 1 0 -1.610089 11.470834 0.359339 44 1 0 -0.937210 11.094420 4.812067 45 1 0 -0.271816 10.114799 6.132281 46 1 0 -0.462534 6.499242 3.630766 47 1 0 -2.238534 6.494185 3.634458 48 1 0 -1.357612 7.412360 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905123 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789462 0.000000 5 N 5.432454 3.917682 5.615127 2.836731 0.000000 6 N 5.892386 5.216091 6.255416 3.095426 1.350085 7 N 7.619856 5.391447 5.667729 4.469741 2.191957 8 N 2.556675 5.269121 7.423805 2.780962 4.364284 9 N 9.351798 12.709411 13.192517 9.045845 10.163823 10 C 7.179453 5.892448 6.231687 4.054998 2.080882 11 C 6.601096 4.081220 5.237264 3.779112 1.347518 12 C 4.085581 3.020717 5.826395 2.423343 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718246 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994584 5.905706 18 C 2.544208 6.351225 8.793633 4.094435 5.323418 19 C 8.192199 11.590944 12.288604 8.010113 9.161419 20 C 3.984201 7.639254 9.498605 4.775619 6.034155 21 C 4.702319 8.726754 10.852350 6.096170 7.023299 22 C 6.076496 9.955774 11.653984 6.985396 7.936028 23 C 6.767348 10.230074 11.244397 6.794669 7.990451 24 C 6.296805 9.323615 9.942848 5.638568 7.133581 25 C 4.981337 8.001705 9.000069 4.499709 6.108535 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917095 2.344368 3.608288 4.794485 4.743185 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954258 6.967475 6.899094 4.785025 3.122804 33 H 6.805588 3.486272 4.993077 4.257191 2.137746 34 H 4.132654 4.786501 5.737791 0.975652 3.188609 35 H 2.838792 2.285958 6.226517 3.355553 4.123818 36 H 2.450925 7.239294 10.615439 6.058723 6.829365 37 H 4.426880 8.731051 11.375572 6.594113 7.267497 38 H 6.775036 10.816702 12.700915 8.005887 8.782177 39 H 7.122248 9.768128 9.788104 5.827896 7.466652 40 H 4.922784 7.383806 7.992955 3.651871 5.615079 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354619 2.554323 4.508660 5.764023 5.476171 44 H 4.164282 2.314246 6.132166 3.359784 2.074627 45 H 3.481086 3.835661 6.773970 2.735912 2.038921 46 H 4.215624 4.653041 5.478081 2.613222 5.170097 47 H 3.470091 4.394506 6.577952 3.936960 5.960059 48 H 4.611228 3.475403 4.884447 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409214 6.406669 0.000000 9 N 9.158948 11.224338 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908427 0.000000 11 C 2.204736 1.319930 5.655037 11.321320 2.084722 12 C 2.427756 3.601762 3.378372 10.062869 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173268 10.363440 6.779837 16 C 4.681175 6.415652 1.303872 8.895479 5.954642 17 C 5.979695 8.013031 2.306442 7.761696 7.296499 18 C 5.196123 7.335222 1.378391 6.864398 6.497904 19 C 8.220299 10.347249 6.488970 1.162684 9.055923 20 C 5.585047 7.826867 2.462587 5.394847 6.797299 21 C 6.485829 8.745945 3.731876 4.832666 7.653243 22 C 7.216276 9.466081 4.877218 3.510043 8.270829 23 C 7.159028 9.356843 5.091051 2.592506 8.116400 24 C 6.348218 8.498239 4.251781 3.513082 7.307286 25 C 5.511323 7.695738 2.870739 4.835946 6.608272 26 C 4.061641 4.396076 4.436533 11.371208 4.692274 27 C 4.445006 4.492914 5.196916 11.546147 4.820961 28 C 5.540768 5.088469 6.546516 12.862528 5.686708 29 C 6.233796 5.569520 7.218166 13.948928 6.370596 30 C 5.967478 5.487222 6.696535 13.814743 6.273236 31 C 4.950141 4.922772 5.370146 12.591623 5.485171 32 H 2.100013 2.149920 6.310263 9.592503 1.081600 33 H 3.233526 2.147043 6.159787 12.272538 3.144870 34 H 3.195941 4.960900 1.948206 8.181635 4.320574 35 H 5.083251 6.149409 3.323127 10.952241 6.148007 36 H 6.845861 8.901775 3.349730 7.715260 8.146549 37 H 6.841746 9.064142 4.071612 5.636331 8.036659 38 H 8.041079 10.273471 5.836191 3.489286 9.063499 39 H 6.622211 8.649468 4.892464 3.495359 7.458154 40 H 5.113674 7.185553 2.522724 5.651199 6.186974 41 H 4.224863 4.530431 4.941353 10.740955 4.604358 42 H 7.184549 6.300253 8.291610 14.951848 7.201570 43 H 6.762872 6.169270 7.455340 14.724575 7.046103 44 H 3.255140 3.966814 4.099974 10.999745 4.117017 45 H 2.502611 4.183026 2.764905 9.243810 3.735767 46 H 5.630406 6.945451 2.992428 9.638430 6.652174 47 H 6.629851 7.923925 3.467623 10.533767 7.737185 48 H 6.094500 6.953718 4.181368 11.328561 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206081 4.787695 4.820753 3.915364 4.675146 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358187 8.983873 8.944992 8.925041 9.262453 20 C 7.370172 5.371396 5.292237 4.935459 5.478751 21 C 8.355616 6.411062 6.535329 6.147796 6.770606 22 C 9.234044 7.494125 7.604138 7.346405 7.885146 23 C 9.239063 7.691975 7.643401 7.547167 7.933269 24 C 8.355066 6.849515 6.613090 6.601599 6.869278 25 C 7.379537 5.649089 5.356439 5.239246 5.559535 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100761 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865433 3.577862 4.880652 5.914855 34 H 4.332838 2.645473 1.924004 2.496190 3.096275 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126057 5.746088 5.880043 4.951644 5.674298 37 H 8.595692 6.557775 6.822899 6.312844 7.049854 38 H 10.069743 8.353919 8.565220 8.278070 8.865378 39 H 8.606236 7.310147 6.957006 7.078424 7.210519 40 H 6.832133 5.163053 4.640600 4.613826 4.785012 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064016 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271925 1.429824 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314056 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130566 8.535670 7.917332 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104712 31 C 4.530559 6.854911 6.616140 11.508983 7.774887 32 H 6.732517 7.881486 6.995813 8.833161 7.081986 33 H 5.738241 7.638309 7.222411 11.280758 8.078418 34 H 2.456342 4.208234 3.193652 7.119453 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744599 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675365 3.408082 40 H 3.779261 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955935 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153360 5.022543 9.905028 6.144474 45 H 2.546480 3.916778 3.536380 8.150693 4.488626 46 H 2.767613 4.804082 4.193188 8.574678 5.087839 47 H 2.691684 4.484087 4.393338 9.424745 5.576529 48 H 3.436137 5.708152 5.405111 10.243401 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045127 9.089732 9.051077 7.944768 6.731771 27 C 8.715139 9.626730 9.389010 8.169859 7.082024 28 C 10.098546 11.010794 10.749378 9.508543 8.444381 29 C 10.856267 11.868248 11.733483 10.547282 9.401767 30 C 10.335024 11.446579 11.474314 10.382466 9.148607 31 C 8.979824 10.114777 10.203108 9.163148 7.898188 32 H 7.841783 8.290652 8.035536 7.286073 6.779504 33 H 9.094828 10.055939 10.113124 9.207953 8.153762 34 H 5.126626 6.019098 5.867297 4.751571 3.563637 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933478 4.253047 5.274655 5.284442 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269430 9.066399 8.697490 7.426866 6.440302 42 H 11.933862 12.934982 12.771598 11.564903 10.440980 43 H 11.062543 12.226338 12.337343 11.291452 10.024926 44 H 7.106642 8.266949 8.584622 7.808184 6.570882 45 H 5.425569 6.531677 6.839292 6.122486 4.929065 46 H 6.445982 7.431453 7.308703 6.148426 4.918934 47 H 6.776863 7.930189 8.081775 7.112763 5.802179 48 H 7.834090 8.936221 8.936435 7.821885 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508008 7.280131 7.282969 33 H 3.139218 3.621661 4.036803 4.063079 3.627599 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342882 9.153831 10.523871 11.167559 10.521962 38 H 10.066864 10.649187 12.035365 12.863332 12.395628 39 H 8.171913 8.212956 9.498120 10.629520 10.606118 40 H 5.914422 6.148797 7.488483 8.494826 8.333467 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738553 5.443710 5.226123 47 H 4.009956 4.730029 5.643920 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951181 4.913305 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851830 8.679531 8.565706 5.249570 5.203898 37 H 9.143903 8.289911 9.273579 5.652628 6.815311 38 H 11.048047 9.038312 10.897417 7.041295 8.943658 39 H 9.463329 7.351688 9.479858 5.038528 8.087411 40 H 7.142093 6.430509 7.563346 2.781891 5.629952 41 H 3.369128 5.308145 4.159717 3.167093 4.521331 42 H 3.390762 8.069718 4.830283 6.932728 6.061383 43 H 2.135737 8.075734 4.155197 6.558952 4.571773 44 H 2.797206 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015034 46 H 4.249165 7.395448 6.230514 2.672556 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069275 7.893229 5.738729 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298280 4.957897 4.302202 0.000000 40 H 4.757945 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819075 10.110476 7.368313 5.462772 42 H 11.093417 12.250857 13.935305 11.606011 9.513817 43 H 9.719744 11.166007 13.144036 11.567555 9.251554 44 H 6.045246 7.113562 9.073852 8.325056 6.127955 45 H 4.822891 5.519179 7.348687 6.698161 4.618183 46 H 5.815414 6.883755 8.458291 6.373340 4.036078 47 H 5.374411 6.967084 8.861965 7.529206 5.141352 48 H 6.704213 8.114517 9.926686 8.087054 5.700451 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399378 6.061010 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923653 4.818292 48 H 3.557226 5.138038 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2822086647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-35276.chk" B after Tr= 0.000011 0.000011 -0.000014 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. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3065 2964. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2253 201. Error on total polarization charges = 0.00511 SCF Done: E(RAPF) = -1794.19798500 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000000987 -0.000000733 2 9 0.000000009 -0.000000201 -0.000000177 3 9 0.000000942 0.000001271 0.000000549 4 8 0.000000243 0.000000325 0.000000142 5 7 -0.000000587 0.000000174 0.000000595 6 7 -0.000000753 0.000000380 0.000000635 7 7 -0.000000718 0.000000694 0.000001135 8 7 0.000000100 -0.000000336 -0.000000374 9 7 -0.000000366 -0.000000046 0.000000065 10 6 -0.000000823 0.000000677 0.000000986 11 6 -0.000000664 0.000000412 0.000000799 12 6 -0.000000335 -0.000000024 0.000000177 13 6 0.000000096 0.000000068 0.000000021 14 6 0.000000273 -0.000000257 -0.000000397 15 6 0.000000755 -0.000000114 -0.000000543 16 6 0.000000113 -0.000000509 -0.000000418 17 6 -0.000000339 -0.000000962 -0.000000692 18 6 -0.000000129 -0.000000582 -0.000000542 19 6 -0.000000183 -0.000000241 0.000000096 20 6 -0.000000199 -0.000000508 -0.000000242 21 6 -0.000000454 -0.000000764 -0.000000350 22 6 -0.000000521 -0.000000634 -0.000000310 23 6 -0.000000277 -0.000000274 -0.000000066 24 6 0.000000071 -0.000000042 -0.000000029 25 6 0.000000076 -0.000000125 -0.000000238 26 6 0.000000280 0.000000322 0.000000115 27 6 0.000000567 0.000000686 0.000000270 28 6 0.000000724 0.000000908 0.000000359 29 6 0.000000642 0.000000761 0.000000275 30 6 0.000000418 0.000000376 0.000000085 31 6 0.000000214 0.000000188 -0.000000002 32 1 -0.000000966 0.000000783 0.000001223 33 1 -0.000000600 0.000000434 0.000000647 34 1 0.000000145 0.000000162 0.000000065 35 1 0.000000167 -0.000000427 -0.000000475 36 1 -0.000000366 -0.000001237 -0.000000858 37 1 -0.000000619 -0.000001046 -0.000000540 38 1 -0.000000696 -0.000000849 -0.000000322 39 1 0.000000238 0.000000245 0.000000078 40 1 0.000000279 0.000000063 -0.000000133 41 1 0.000000601 0.000000819 0.000000371 42 1 0.000000791 0.000000928 0.000000344 43 1 0.000000354 0.000000243 0.000000009 44 1 -0.000000508 -0.000000212 0.000000086 45 1 -0.000000537 -0.000000251 0.000000103 46 1 0.000000885 0.000000058 -0.000000449 47 1 0.000000878 -0.000000369 -0.000000825 48 1 0.000000912 0.000000019 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000020 Search for a local minimum. Step number 270 out of a maximum of 270 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 270 DE= -1.91D-11 DEPred=-3.54D-11 R= 5.40D-01 Trust test= 5.40D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00311 0.00346 0.00772 Eigenvalues --- 0.00963 0.01118 0.01327 0.01472 0.01622 Eigenvalues --- 0.01797 0.01879 0.02008 0.02054 0.02069 Eigenvalues --- 0.02129 0.02141 0.02170 0.02177 0.02182 Eigenvalues --- 0.02192 0.02203 0.02206 0.02228 0.02232 Eigenvalues --- 0.02242 0.02256 0.02264 0.02293 0.02365 Eigenvalues --- 0.02469 0.02486 0.03108 0.03249 0.04154 Eigenvalues --- 0.04357 0.04598 0.04897 0.05106 0.05426 Eigenvalues --- 0.05516 0.05618 0.05978 0.06414 0.06509 Eigenvalues --- 0.07124 0.08238 0.08495 0.09529 0.12742 Eigenvalues --- 0.14764 0.15531 0.15796 0.15924 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16014 0.16029 0.16207 0.16846 0.18043 Eigenvalues --- 0.19022 0.19288 0.20693 0.21935 0.22050 Eigenvalues --- 0.22519 0.22980 0.23191 0.23518 0.23670 Eigenvalues --- 0.24072 0.24583 0.24777 0.24988 0.24996 Eigenvalues --- 0.25024 0.25215 0.25787 0.25862 0.26652 Eigenvalues --- 0.27295 0.28949 0.29370 0.29904 0.30224 Eigenvalues --- 0.32197 0.33477 0.34026 0.34420 0.34479 Eigenvalues --- 0.34556 0.34708 0.34765 0.34828 0.35364 Eigenvalues --- 0.35418 0.35442 0.35474 0.35480 0.35595 Eigenvalues --- 0.35666 0.35941 0.35971 0.36199 0.36599 Eigenvalues --- 0.38186 0.39782 0.41237 0.42370 0.42411 Eigenvalues --- 0.42989 0.43260 0.45305 0.45449 0.46244 Eigenvalues --- 0.46612 0.46809 0.46890 0.47235 0.47650 Eigenvalues --- 0.47978 0.48125 0.49343 0.51250 0.52329 Eigenvalues --- 0.52812 0.53421 0.54106 0.56102 0.59128 Eigenvalues --- 0.63595 0.65957 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.22516247D-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= 2.47670430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001313 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 3.28720 0.00000 0.00000 0.00000 0.00000 3.28720 R2 3.24227 -0.00000 0.00000 -0.00000 -0.00000 3.24227 R3 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R4 2.53593 -0.00000 0.00000 -0.00000 -0.00000 2.53593 R5 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 R6 1.84372 0.00000 0.00000 0.00000 0.00000 1.84372 R7 2.55129 -0.00000 0.00000 -0.00000 -0.00000 2.55129 R8 2.54644 0.00000 0.00000 0.00000 0.00000 2.54644 R9 2.72833 -0.00000 0.00000 -0.00000 -0.00000 2.72833 R10 2.49726 0.00000 0.00000 0.00000 0.00000 2.49726 R11 2.56642 -0.00000 0.00000 -0.00000 -0.00000 2.56642 R12 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R13 2.46396 -0.00000 0.00000 -0.00000 -0.00000 2.46396 R14 2.60478 0.00000 0.00000 0.00000 0.00000 2.60478 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R20 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R21 2.96050 -0.00000 0.00000 -0.00000 -0.00000 2.96050 R22 2.88167 0.00000 0.00000 0.00000 0.00000 2.88167 R23 2.89950 -0.00000 0.00000 0.00000 0.00000 2.89950 R24 2.84221 0.00000 0.00000 0.00000 0.00000 2.84221 R25 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R26 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R27 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R28 2.06497 0.00000 0.00000 0.00000 0.00000 2.06497 R29 2.59230 0.00000 0.00000 0.00000 0.00000 2.59230 R30 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R31 2.77730 0.00000 0.00000 0.00000 0.00000 2.77730 R32 2.70198 0.00000 0.00000 0.00000 0.00000 2.70198 R33 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R34 2.64919 0.00000 0.00000 0.00000 0.00000 2.64919 R35 2.61765 -0.00000 0.00000 -0.00000 -0.00000 2.61765 R36 2.05092 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R37 2.64996 0.00000 0.00000 0.00000 0.00000 2.64996 R38 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R39 2.64806 0.00000 0.00000 0.00000 0.00000 2.64806 R40 2.61965 0.00000 0.00000 0.00000 0.00000 2.61965 R41 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R42 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R43 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R44 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R45 2.62088 0.00000 0.00000 0.00000 0.00000 2.62088 R46 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R47 2.62045 0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R50 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R51 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 A1 1.56326 -0.00000 0.00000 -0.00000 -0.00000 1.56326 A2 1.86235 -0.00000 0.00000 -0.00000 -0.00000 1.86235 A3 1.91340 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0.00000 0.00000 0.00001 0.00001 1.33799 D67 0.29655 0.00000 0.00000 0.00001 0.00001 0.29656 D68 -2.87196 0.00000 0.00000 0.00001 0.00001 -2.87196 D69 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D70 -3.13734 -0.00000 0.00000 -0.00000 -0.00000 -3.13734 D71 3.10126 0.00000 0.00000 0.00000 0.00000 3.10126 D72 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02335 D73 2.86515 0.00000 0.00000 0.00001 0.00001 2.86516 D74 -0.27918 0.00000 0.00000 0.00001 0.00001 -0.27917 D75 -0.29430 0.00000 0.00000 0.00001 0.00001 -0.29428 D76 2.84456 0.00000 0.00000 0.00001 0.00001 2.84457 D77 3.12709 0.00000 0.00000 0.00000 0.00000 3.12709 D78 -0.03517 0.00000 0.00000 0.00000 0.00000 -0.03517 D79 -0.01179 -0.00000 0.00000 0.00000 0.00000 -0.01179 D80 3.10913 0.00000 0.00000 0.00000 0.00000 3.10913 D81 -3.13021 -0.00000 0.00000 -0.00000 -0.00000 -3.13021 D82 0.00397 -0.00000 0.00000 -0.00000 -0.00000 0.00397 D83 0.00871 -0.00000 0.00000 -0.00000 -0.00000 0.00871 D84 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D85 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D86 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D87 -3.11480 0.00000 0.00000 -0.00000 -0.00000 -3.11480 D88 0.01685 -0.00000 0.00000 -0.00000 -0.00000 0.01685 D89 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D90 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D91 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D92 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D93 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D94 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D95 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00531 D96 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D97 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D98 -3.13439 -0.00000 0.00000 0.00000 0.00000 -3.13439 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D101 -3.12636 -0.00000 0.00000 -0.00000 -0.00000 -3.12636 D102 0.01108 -0.00000 0.00000 -0.00000 -0.00000 0.01108 D103 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D104 3.13668 0.00000 0.00000 -0.00000 -0.00000 3.13668 D105 -0.01318 0.00000 0.00000 -0.00000 -0.00000 -0.01318 D106 3.12593 0.00000 0.00000 -0.00000 -0.00000 3.12593 D107 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D108 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D109 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D110 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D111 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D112 -3.13713 -0.00000 0.00000 -0.00000 -0.00000 -3.13713 D113 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D114 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D115 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D116 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D117 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D118 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D119 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D121 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D122 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D123 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D124 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.089015D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7395 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7157 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3561 -DE/DX = 0.0 ! ! R4 R(3,28) 1.342 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4014 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9757 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3501 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3475 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4438 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3215 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3581 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3039 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3784 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1627 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5545 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0916 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0916 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5666 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5249 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5343 -DE/DX = 0.0 ! ! R24 R(14,16) 1.504 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0938 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0922 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3718 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0804 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4697 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4298 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4025 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4019 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0853 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4023 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4013 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3863 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3966 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3869 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3867 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3913 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0842 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3855 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0845 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5682 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7049 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6297 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.6401 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6966 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.314 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2295 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4196 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3112 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5049 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1824 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5151 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9593 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5237 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8297 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0328 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2349 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3675 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5699 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6517 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.0307 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3285 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1109 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3622 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6528 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3304 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.4492 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.5356 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9554 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.5121 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0511 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2584 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1281 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4898 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6072 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7113 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5438 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2996 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5247 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.5487 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9107 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4864 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.7561 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7389 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9961 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6511 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3459 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2628 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9267 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8104 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.854 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1682 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9674 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8426 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3771 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7779 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.014 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1824 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8034 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8761 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7901 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3336 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8102 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2442 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9442 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2507 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.7135 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0292 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0532 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.4762 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4702 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.7041 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9461 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3498 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.228 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2354 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5365 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3011 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5074 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1914 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4173 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5438 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0387 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9163 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1245 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.006 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6098 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4048 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1595 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.5112 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.2454 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.3593 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1704 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.2565 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.2592 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7987 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.119 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.3415 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.7883 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.2088 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.2847 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 86.8687 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.1342 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -153.0584 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0333 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5328 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1152 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6732 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2191 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7382 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4185 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0004 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7491 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8474 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.3307 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.6665 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -66.2331 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.5872 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -65.077 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.0234 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.8068 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.5291 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.6295 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.88 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.1515 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.6139 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.9646 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.004 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.2306 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.2762 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.6923 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.4578 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.0902 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.8796 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2829 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.7474 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.2028 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7669 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4774 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.5898 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.5017 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.1436 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.9689 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.8774 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.5608 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.3268 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.5817 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.0409 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5016 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.7961 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.6613 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.9915 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.551 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7292 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7563 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.689 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3381 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.1615 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.9951 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.8612 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9821 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1693 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -2.015 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6757 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1399 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3481 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.2275 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4991 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9253 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.365 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7949 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4647 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9653 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9522 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1305 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5188 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3029 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8742 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0381 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3044 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8595 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0149 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5876 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8203 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2477 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1273 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6347 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0433 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7187 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.7551 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1027 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8146 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0431 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.972 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0155 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2683 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7441 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9971 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0555 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0154 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.957 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0164 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9588 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9573 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.1004 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8469 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0133 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2094 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961557 7.975964 6.687834 2 9 0 -2.023074 10.801311 2.789513 3 9 0 2.366679 9.389051 -0.064356 4 8 0 1.086728 8.436993 4.451643 5 7 0 1.114471 11.198077 5.101789 6 7 0 2.091493 10.926235 5.993000 7 7 0 2.730206 12.591042 4.598074 8 7 0 -0.482871 7.381291 6.490172 9 7 0 3.758078 4.204117 11.986493 10 6 0 3.034039 11.786232 5.648968 11 6 0 1.514398 12.187880 4.279503 12 6 0 -0.113715 10.439113 5.102064 13 6 0 -0.055711 9.197587 4.168441 14 6 0 -1.347734 8.334937 4.370522 15 6 0 -1.352036 7.106940 3.450613 16 6 0 -1.466692 7.890383 5.802419 17 6 0 -2.180347 7.281631 8.048479 18 6 0 -0.859629 7.036328 7.770413 19 6 0 2.978131 4.688861 11.273375 20 6 0 0.127339 6.443666 8.683990 21 6 0 -0.105081 6.381599 10.065754 22 6 0 0.823503 5.805747 10.917169 23 6 0 2.016631 5.283161 10.397747 24 6 0 2.264232 5.348879 9.020067 25 6 0 1.326469 5.924104 8.176599 26 6 0 0.056269 9.652058 2.717140 27 6 0 1.174312 9.306645 1.956445 28 6 0 1.280406 9.737407 0.642400 29 6 0 0.304995 10.513589 0.034951 30 6 0 -0.814915 10.866133 0.781477 31 6 0 -0.918333 10.434429 2.093903 32 1 0 3.973740 11.838090 6.182007 33 1 0 0.894725 12.578360 3.484233 34 1 0 0.938636 8.021952 5.322107 35 1 0 -2.212217 8.961757 4.133339 36 1 0 -2.730398 7.073626 8.954854 37 1 0 -1.012227 6.804159 10.485761 38 1 0 0.637305 5.764852 11.985029 39 1 0 3.188312 4.946599 8.618761 40 1 0 1.513932 5.969513 7.109688 41 1 0 1.956506 8.704829 2.401816 42 1 0 0.423443 10.832039 -0.994594 43 1 0 -1.610089 11.470834 0.359339 44 1 0 -0.937210 11.094420 4.812067 45 1 0 -0.271816 10.114799 6.132281 46 1 0 -0.462534 6.499242 3.630766 47 1 0 -2.238534 6.494185 3.634458 48 1 0 -1.357612 7.412360 2.401444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905123 0.000000 3 F 8.716592 5.423004 0.000000 4 O 4.647763 4.245414 4.789462 0.000000 5 N 5.432454 3.917682 5.615127 2.836731 0.000000 6 N 5.892386 5.216091 6.255416 3.095426 1.350085 7 N 7.619856 5.391447 5.667729 4.469741 2.191957 8 N 2.556675 5.269121 7.423805 2.780962 4.364284 9 N 9.351798 12.709411 13.192517 9.045845 10.163823 10 C 7.179453 5.892448 6.231687 4.054998 2.080882 11 C 6.601096 4.081220 5.237264 3.779112 1.347518 12 C 4.085581 3.020717 5.826395 2.423343 1.443769 13 C 4.035299 2.888579 4.880697 1.401383 2.498485 14 C 2.846616 3.006438 5.880149 2.437949 3.846397 15 C 3.718246 3.812574 5.602846 2.952740 5.054448 16 C 1.739513 4.226188 7.166574 2.939954 4.253719 17 C 1.715735 6.330056 9.535972 4.994584 5.905706 18 C 2.544208 6.351225 8.793633 4.094435 5.323418 19 C 8.192199 11.590944 12.288604 8.010113 9.161419 20 C 3.984201 7.639254 9.498605 4.775619 6.034155 21 C 4.702319 8.726754 10.852350 6.096170 7.023299 22 C 6.076496 9.955774 11.653984 6.985396 7.936028 23 C 6.767348 10.230074 11.244397 6.794669 7.990451 24 C 6.296805 9.323615 9.942848 5.638568 7.133581 25 C 4.981337 8.001705 9.000069 4.499709 6.108535 26 C 5.261461 2.376907 3.625450 2.355150 3.032576 27 C 6.423564 3.626473 2.347800 2.643858 3.670734 28 C 7.592378 4.081050 1.341955 4.029755 4.695449 29 C 7.833949 3.618052 2.350530 4.942726 5.176545 30 C 6.917095 2.344368 3.608288 4.794485 4.743185 31 C 5.596697 1.356071 4.067210 3.683607 3.709829 32 H 7.954258 6.967475 6.899094 4.785025 3.122804 33 H 6.805588 3.486272 4.993077 4.257191 2.137746 34 H 4.132654 4.786501 5.737791 0.975652 3.188609 35 H 2.838792 2.285958 6.226517 3.355553 4.123818 36 H 2.450925 7.239294 10.615439 6.058723 6.829365 37 H 4.426880 8.731051 11.375572 6.594113 7.267497 38 H 6.775036 10.816702 12.700915 8.005887 8.782177 39 H 7.122248 9.768128 9.788104 5.827896 7.466652 40 H 4.922784 7.383806 7.992955 3.651871 5.615079 41 H 6.564185 4.514709 2.591989 2.242775 3.770299 42 H 8.867642 4.506202 2.593014 5.986459 6.146331 43 H 7.354619 2.554323 4.508660 5.764023 5.476171 44 H 4.164282 2.314246 6.132166 3.359784 2.074627 45 H 3.481086 3.835661 6.773970 2.735912 2.038921 46 H 4.215624 4.653041 5.478081 2.613222 5.170097 47 H 3.470091 4.394506 6.577952 3.936960 5.960059 48 H 4.611228 3.475403 4.884447 3.350819 5.266376 6 7 8 9 10 6 N 0.000000 7 N 2.263924 0.000000 8 N 4.409214 6.406669 0.000000 9 N 9.158948 11.224338 7.634765 0.000000 10 C 1.321493 1.358091 5.699104 9.908427 0.000000 11 C 2.204736 1.319930 5.655037 11.321320 2.084722 12 C 2.427756 3.601762 3.378372 10.062869 3.467303 13 C 3.305712 4.411514 2.978562 10.030038 4.294136 14 C 4.601689 5.898796 2.479989 10.056640 5.722394 15 C 5.736606 6.932297 3.173268 10.363440 6.779837 16 C 4.681175 6.415652 1.303872 8.895479 5.954642 17 C 5.979695 8.013031 2.306442 7.761696 7.296499 18 C 5.196123 7.335222 1.378391 6.864398 6.497904 19 C 8.220299 10.347249 6.488970 1.162684 9.055923 20 C 5.585047 7.826867 2.462587 5.394847 6.797299 21 C 6.485829 8.745945 3.731876 4.832666 7.653243 22 C 7.216276 9.466081 4.877218 3.510043 8.270829 23 C 7.159028 9.356843 5.091051 2.592506 8.116400 24 C 6.348218 8.498239 4.251781 3.513082 7.307286 25 C 5.511323 7.695738 2.870739 4.835946 6.608272 26 C 4.061641 4.396076 4.436533 11.371208 4.692274 27 C 4.445006 4.492914 5.196916 11.546147 4.820961 28 C 5.540768 5.088469 6.546516 12.862528 5.686708 29 C 6.233796 5.569520 7.218166 13.948928 6.370596 30 C 5.967478 5.487222 6.696535 13.814743 6.273236 31 C 4.950141 4.922772 5.370146 12.591623 5.485171 32 H 2.100013 2.149920 6.310263 9.592503 1.081600 33 H 3.233526 2.147043 6.159787 12.272538 3.144870 34 H 3.195941 4.960900 1.948206 8.181635 4.320574 35 H 5.083251 6.149409 3.323127 10.952241 6.148007 36 H 6.845861 8.901775 3.349730 7.715260 8.146549 37 H 6.841746 9.064142 4.071612 5.636331 8.036659 38 H 8.041079 10.273471 5.836191 3.489286 9.063499 39 H 6.622211 8.649468 4.892464 3.495359 7.458154 40 H 5.113674 7.185553 2.522724 5.651199 6.186974 41 H 4.224863 4.530431 4.941353 10.740955 4.604358 42 H 7.184549 6.300253 8.291610 14.951848 7.201570 43 H 6.762872 6.169270 7.455340 14.724575 7.046103 44 H 3.255140 3.966814 4.099974 10.999745 4.117017 45 H 2.502611 4.183026 2.764905 9.243810 3.735767 46 H 5.630406 6.945451 2.992428 9.638430 6.652174 47 H 6.629851 7.923925 3.467623 10.533767 7.737185 48 H 6.094500 6.953718 4.181368 11.328561 6.997412 11 12 13 14 15 11 C 0.000000 12 C 2.526964 0.000000 13 C 3.379265 1.554478 0.000000 14 C 4.800547 2.546667 1.566628 0.000000 15 C 5.892322 3.919707 2.562526 1.534349 0.000000 16 C 5.447445 2.969355 2.523793 1.504031 2.481515 17 C 7.206081 4.787695 4.820753 3.915364 4.675146 18 C 6.660401 4.388100 4.276859 3.672042 4.348347 19 C 10.358187 8.983873 8.944992 8.925041 9.262453 20 C 7.370172 5.371396 5.292237 4.935459 5.478751 21 C 8.355616 6.411062 6.535329 6.147796 6.770606 22 C 9.234044 7.494125 7.604138 7.346405 7.885146 23 C 9.239063 7.691975 7.643401 7.547167 7.933269 24 C 8.355066 6.849515 6.613090 6.601599 6.869278 25 C 7.379537 5.649089 5.356439 5.239246 5.559535 26 C 3.316250 2.517183 1.524913 2.537656 2.999822 27 C 3.716688 3.582795 2.533334 3.623907 3.667926 28 C 4.391821 4.724888 3.809145 4.772099 4.662100 29 C 4.720395 5.084929 4.352898 5.125935 5.100761 30 C 4.405553 4.397897 3.851229 4.424036 4.641587 31 C 3.710744 3.113915 2.564684 3.126539 3.619523 32 H 3.128936 4.453168 5.221416 6.623567 7.629429 33 H 1.081168 2.865433 3.577862 4.880652 5.914855 34 H 4.332838 2.645473 1.924004 2.496190 3.096275 35 H 4.931217 2.743122 2.169647 1.093842 2.155545 36 H 8.126057 5.746088 5.880043 4.951644 5.674298 37 H 8.595692 6.557775 6.822899 6.312844 7.049854 38 H 10.069743 8.353919 8.565220 8.278070 8.865378 39 H 8.606236 7.310147 6.957006 7.078424 7.210519 40 H 6.832133 5.163053 4.640600 4.613826 4.785012 41 H 3.981558 3.819017 2.722644 3.864016 3.820952 42 H 5.553790 6.132876 5.436723 6.177139 6.065357 43 H 5.064016 5.079077 4.700319 5.098261 5.354077 44 H 2.736725 1.091636 2.188440 2.824577 4.233867 45 H 3.304696 1.091569 2.178220 2.725674 4.171982 46 H 6.057204 4.220068 2.781306 2.168085 1.092230 47 H 6.849725 4.714994 3.515428 2.173403 1.093227 48 H 5.880573 4.242860 2.829180 2.174515 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.434064 0.000000 18 C 2.229560 1.371784 0.000000 19 C 7.741934 6.613039 5.701731 0.000000 20 C 3.596856 2.536034 1.469686 4.232170 0.000000 21 C 4.722970 3.030872 2.503319 3.718857 1.402549 22 C 5.979245 4.408030 3.774829 2.452904 2.424597 23 C 6.328364 5.208412 4.271925 1.429824 2.802349 24 C 5.543671 4.943054 3.763990 2.454113 2.424421 25 C 4.159896 3.762585 2.486172 3.720730 1.401893 26 C 3.865469 6.248564 5.763374 10.314056 6.775111 27 C 4.875676 7.243432 6.564563 10.553808 7.385978 28 C 6.130566 8.535670 7.917332 11.890656 8.766155 29 C 6.579041 8.991058 8.560670 12.937360 9.560425 30 C 5.872799 8.217201 7.969607 12.752482 9.104712 31 C 4.530559 6.854911 6.616140 11.508983 7.774887 32 H 6.732517 7.881486 6.995813 8.833161 7.081986 33 H 5.738241 7.638309 7.222411 11.280758 8.078418 34 H 2.456342 4.208234 3.193652 7.119453 3.801506 35 H 2.118838 4.260535 4.331868 9.807010 5.702870 36 H 3.493121 1.080434 2.214513 6.606810 2.938856 37 H 4.829090 2.744599 2.729524 4.584515 2.162161 38 H 6.867995 5.073086 4.649780 2.672765 3.408477 39 H 6.186009 5.882184 4.633841 2.675365 3.408082 40 H 3.779261 4.031213 2.684854 4.595676 2.150788 41 H 4.893435 7.143098 6.287793 9.791642 6.922746 42 H 7.643647 10.057947 9.637377 13.955935 10.631109 43 H 6.516695 8.774822 8.669028 13.644159 9.878810 44 H 3.395144 5.153360 5.022543 9.905028 6.144474 45 H 2.546480 3.916778 3.536380 8.150693 4.488626 46 H 2.767613 4.804082 4.193188 8.574678 5.087839 47 H 2.691684 4.484087 4.393338 9.424745 5.576529 48 H 3.436137 5.708152 5.405111 10.243401 6.527927 21 22 23 24 25 21 C 0.000000 22 C 1.385200 0.000000 23 C 2.412145 1.402301 0.000000 24 C 2.788120 2.425577 1.401295 0.000000 25 C 2.414030 2.788854 2.412598 1.386261 0.000000 26 C 8.045127 9.089732 9.051077 7.944768 6.731771 27 C 8.715139 9.626730 9.389010 8.169859 7.082024 28 C 10.098546 11.010794 10.749378 9.508543 8.444381 29 C 10.856267 11.868248 11.733483 10.547282 9.401767 30 C 10.335024 11.446579 11.474314 10.382466 9.148607 31 C 8.979824 10.114777 10.203108 9.163148 7.898188 32 H 7.841783 8.290652 8.035536 7.286073 6.779504 33 H 9.094828 10.055939 10.113124 9.207953 8.153762 34 H 5.126626 6.019098 5.867297 4.751571 3.563637 35 H 6.803733 8.074425 8.405833 7.547952 6.172324 36 H 2.933478 4.253047 5.274655 5.284442 4.287803 37 H 1.085300 2.133740 3.390451 3.873148 3.402385 38 H 2.148285 1.084744 2.157320 3.407481 3.873558 39 H 3.872912 3.407805 2.156596 1.084804 2.148833 40 H 3.395489 3.873038 3.396339 2.144221 1.084207 41 H 8.269430 9.066399 8.697490 7.426866 6.440302 42 H 11.933862 12.934982 12.771598 11.564903 10.440980 43 H 11.062543 12.226338 12.337343 11.291452 10.024926 44 H 7.106642 8.266949 8.584622 7.808184 6.570882 45 H 5.425569 6.531677 6.839292 6.122486 4.929065 46 H 6.445982 7.431453 7.308703 6.148426 4.918934 47 H 6.776863 7.930189 8.081775 7.112763 5.802179 48 H 7.834090 8.936221 8.936435 7.821885 6.540002 26 27 28 29 30 26 C 0.000000 27 C 1.395703 0.000000 28 C 2.410465 1.386912 0.000000 29 C 2.828116 2.429932 1.386680 0.000000 30 C 2.445349 2.787396 2.384058 1.391325 0.000000 31 C 1.396560 2.381167 2.725281 2.396264 1.385469 32 H 5.668388 5.665721 6.508008 7.280131 7.282969 33 H 3.139218 3.621661 4.036803 4.063079 3.627599 34 H 3.197135 3.610217 4.995924 5.879097 5.637520 35 H 2.761913 4.040594 4.998671 5.053843 4.100498 36 H 7.302253 8.319307 9.606205 10.030535 9.211747 37 H 8.342882 9.153831 10.523871 11.167559 10.521962 38 H 10.066864 10.649187 12.035365 12.863332 12.395628 39 H 8.171913 8.212956 9.498120 10.629520 10.606118 40 H 5.914422 6.148797 7.488483 8.494826 8.333467 41 H 2.146525 1.082758 2.149157 3.406047 3.870078 42 H 3.912051 3.405768 2.147639 1.084159 2.165437 43 H 3.412319 3.871350 3.382285 2.165430 1.084511 44 H 2.730591 3.976084 4.913800 4.970038 4.038901 45 H 3.461929 4.492439 5.717570 6.137522 5.430521 46 H 3.323268 3.655698 4.738553 5.443710 5.226123 47 H 4.009956 4.730029 5.643920 5.965032 5.411111 48 H 2.667390 3.193271 3.931822 4.240540 3.853228 31 32 33 34 35 31 C 0.000000 32 H 6.528035 0.000000 33 H 3.133151 4.160087 0.000000 34 H 4.437306 4.951181 4.913305 0.000000 35 H 2.828817 7.122949 4.811887 3.496324 0.000000 36 H 7.851830 8.679531 8.565706 5.249570 5.203898 37 H 9.143903 8.289911 9.273579 5.652628 6.815311 38 H 11.048047 9.038312 10.897417 7.041295 8.943658 39 H 9.463329 7.351688 9.479858 5.038528 8.087411 40 H 7.142093 6.430509 7.563346 2.781891 5.629952 41 H 3.369128 5.308145 4.159717 3.167093 4.521331 42 H 3.390762 8.069718 4.830283 6.932728 6.061383 43 H 2.135737 8.075734 4.155197 6.558952 4.571773 44 H 2.797206 5.152399 2.705773 3.635794 2.575765 45 H 4.102273 4.582243 3.800278 2.549821 3.015034 46 H 4.249165 7.395448 6.230514 2.672556 3.062344 47 H 4.431903 8.581356 6.845222 3.908534 2.517635 48 H 3.069275 7.893229 5.738729 3.764922 2.475973 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.715535 2.459456 0.000000 39 H 6.298280 4.957897 4.302202 0.000000 40 H 4.757945 4.298369 4.957753 2.475319 0.000000 41 H 8.220109 8.819075 10.110476 7.368313 5.462772 42 H 11.093417 12.250857 13.935305 11.606011 9.513817 43 H 9.719744 11.166007 13.144036 11.567555 9.251554 44 H 6.045246 7.113562 9.073852 8.325056 6.127955 45 H 4.822891 5.519179 7.348687 6.698161 4.618183 46 H 5.815414 6.883755 8.458291 6.373340 4.036078 47 H 5.374411 6.967084 8.861965 7.529206 5.141352 48 H 6.704213 8.114517 9.926686 8.087054 5.700451 41 42 43 44 45 41 H 0.000000 42 H 4.290793 0.000000 43 H 4.954099 2.525162 0.000000 44 H 4.460161 5.969718 4.518986 0.000000 45 H 4.568347 7.196538 6.079199 1.773519 0.000000 46 H 3.496667 6.399378 6.061010 4.768275 4.400704 47 H 4.899460 6.879768 5.990691 4.923653 4.818292 48 H 3.557226 5.138038 4.550291 4.421018 4.732998 46 47 48 46 H 0.000000 47 H 1.776011 0.000000 48 H 1.773749 1.771833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303387 0.0722005 0.0654488 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02589 -24.77724 -24.76050 -19.19572 -14.46042 Alpha occ. eigenvalues -- -14.40226 -14.38967 -14.37513 -14.35808 -10.31230 Alpha occ. eigenvalues -- -10.30793 -10.30645 -10.30389 -10.27875 -10.27351 Alpha occ. eigenvalues -- -10.26858 -10.26836 -10.26513 -10.25887 -10.25722 Alpha occ. eigenvalues -- -10.25357 -10.25089 -10.24904 -10.24757 -10.24627 Alpha occ. eigenvalues -- -10.24234 -10.24038 -10.23836 -10.23729 -10.23196 Alpha occ. eigenvalues -- -10.21490 -8.04245 -5.98891 -5.98522 -5.98251 Alpha occ. eigenvalues -- -1.26141 -1.24908 -1.10248 -1.06321 -1.01568 Alpha occ. eigenvalues -- -0.93075 -0.92417 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-0.296693 4 O -0.582332 5 N -0.285935 6 N -0.278840 7 N -0.497139 8 N -0.524852 9 N -0.506027 10 C 0.189824 11 C 0.272305 12 C -0.111993 13 C 0.243919 14 C -0.173553 15 C -0.375172 16 C 0.061000 17 C -0.397372 18 C 0.273698 19 C 0.272901 20 C 0.064540 21 C -0.151560 22 C -0.112952 23 C 0.049398 24 C -0.108737 25 C -0.138484 26 C -0.045378 27 C -0.180538 28 C 0.361416 29 C -0.183581 30 C -0.180970 31 C 0.325191 32 H 0.153678 33 H 0.171132 34 H 0.353833 35 H 0.161671 36 H 0.193740 37 H 0.146775 38 H 0.166099 39 H 0.167940 40 H 0.164104 41 H 0.182989 42 H 0.163275 43 H 0.163612 44 H 0.169256 45 H 0.178845 46 H 0.158768 47 H 0.144431 48 H 0.152375 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.327134 2 F -0.301741 3 F -0.296693 4 O -0.228499 5 N -0.285935 6 N -0.278840 7 N -0.497139 8 N -0.524852 9 N -0.506027 10 C 0.343503 11 C 0.443437 12 C 0.236108 13 C 0.243919 14 C -0.011881 15 C 0.080403 16 C 0.061000 17 C -0.203633 18 C 0.273698 19 C 0.272901 20 C 0.064540 21 C -0.004785 22 C 0.053147 23 C 0.049398 24 C 0.059202 25 C 0.025619 26 C -0.045378 27 C 0.002451 28 C 0.361416 29 C -0.020306 30 C -0.017358 31 C 0.325191 Electronic spatial extent (au): = 99940.7203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3703 Y= 0.3883 Z= -2.7873 Tot= 9.7837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.6480 YY= -196.5197 ZZ= -222.9924 XY= -77.0312 XZ= -72.1733 YZ= -7.8306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7387 YY= 8.8670 ZZ= -17.6057 XY= -77.0312 XZ= -72.1733 YZ= -7.8306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -272.3883 YYY= -5062.9202 ZZZ= -3739.4814 XYY= -819.2648 XXY= -1644.9599 XXZ= -1175.1321 XZZ= -828.3466 YZZ= -1535.3865 YYZ= -1207.6560 XYZ= -447.1269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4003.0627 YYYY= -92530.4984 ZZZZ= -56476.0533 XXXY= -2006.3726 XXXZ= -2587.1501 YYYX= -9832.4246 YYYZ= -26989.0849 ZZZX= -10585.9799 ZZZY= -23415.1110 XXYY= -15808.1831 XXZZ= -10446.6836 YYZZ= -21564.5989 XXYZ= -8254.4763 YYXZ= -4080.5007 ZZXY= -4437.4930 N-N= 3.119282208665D+03 E-N=-1.043852473816D+04 KE= 1.781254107024D+03 CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jan 6 06:56:35 2024. Job cpu time: 1 days 18 hours 36 minutes 18.3 seconds. Elapsed time: 0 days 10 hours 40 minutes 16.9 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1